메뉴 건너뛰기




Volumn 113, Issue 43, 2009, Pages 11995-12012

Benchmarking second order methods for the calculation of vertical electronic excitation energies: Valence and rydberg states in polycyclic aromatic hydrocarbons

Author keywords

[No Author keywords available]

Indexed keywords

CONFIGURATION INTERACTION SINGLES; ELECTRONIC EXCITATION ENERGY; LINEAR RESPONSE METHOD; MULTI REFERENCE CONFIGURATION INTERACTIONS; NON-ITERATIVE; RANDOM PHASE APPROXIMATIONS; REFERENCE VALUES; SECOND ORDERS; THIRD ORDER METHODS; VERTICAL EXCITATION ENERGY;

EID: 70350381522     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9037123     Document Type: Article
Times cited : (52)

References (163)
  • 3
    • 0000186252 scopus 로고
    • Time-dependent response theory with applications to self-consistent field and multiconfigurational self-consistent field wave functions
    • Yarkony, D. R., Ed.; World Scientific: Singapore, Chapter 13
    • Olsen, J.; Jørgensen, P. Time-dependent response theory with applications to self-consistent field and multiconfigurational self-consistent field wave functions. In Modern Electronic Structure Theory; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995; Chapter 13, pp 857-990.
    • (1995) Modern Electronic Structure Theory , pp. 857-990
    • Olsen, J.1    Jørgensen, P.2
  • 4
    • 34547374298 scopus 로고
    • Equations-of-motion method and the extended shell model
    • Rowe, D. J. Equations-of-Motion Method and the Extended Shell Model. Rev. Mod. Phys. 1968, 40, 153-166.
    • (1968) Rev. Mod. Phys. , vol.40 , pp. 153-166
    • Rowe, D.J.1
  • 5
    • 0000168461 scopus 로고
    • Time-dependent multiconfigurational Hartree-Fock theory
    • Dalgaard, E. Time-dependent multiconfigurational Hartree-Fock theory, J. Chem. Phys. 1980, 72, 816-823.
    • (1980) J. Chem. Phys. , vol.72 , pp. 816-823
    • Dalgaard, E.1
  • 6
    • 36549100225 scopus 로고
    • Linear and nonlinear response functions for an exact state and for an MCSCF state
    • Olsen, J.; Jørgensen, P. Linear and nonlinear response functions for an exact state and for an MCSCF state, ¿¿hem. Phys. 1985, 82, 3235-3264.
    • (1985) ¿¿Hem. Phys. , vol.82 , pp. 3235-3264
    • Olsen, J.1    Jørgensen, P.2
  • 7
    • 36749107716 scopus 로고
    • Transition moments and dynamic polarizabilities in a second order polarization propagator approach
    • Nielsen, E. S.; Jørgensen, P.; Oddershede, J. Transition moments and dynamic polarizabilities in a second order polarization propagator approach, J. Chem. Phys. 1980, 73, 6238-6246.
    • (1980) J. Chem. Phys. , vol.73 , pp. 6238-6246
    • Nielsen, E.S.1    Jørgensen, P.2    Oddershede, J.3
  • 8
    • 0000357189 scopus 로고    scopus 로고
    • A new implementation of the second-order polarization propagator approximation (SOPPA): The excitation spectra of benzene and naphthalene
    • (8) Packer, M. J.; Dalskov, E. K.; Enevoldsen, T.; Jensen, H. J. A.; Oddershede, J. A new implementation of the second order polarization propagator approximation (SOPPA): The excitation spectra of benzene and naphthalene, J. Chem. Phys. 1996, 105, 5886-5900. (Pubitemid 126749310)
    • (1996) Journal of Chemical Physics , vol.105 , Issue.14 , pp. 5886-5900
    • Packer, M.J.1    Dalskov, E.K.2    Enevoldsen, T.3    Jensen, H.J.A.4    Oddershede, J.5
  • 9
    • 0032548587 scopus 로고    scopus 로고
    • A Secondorder doubles correction to excitation energies in the random phase approximation
    • Christiansen, O.; Bak, K. L.; Koch, H.; Sauer, S. P. A. A Secondorder doubles correction to excitation energies in the random phase approximation. Chem. Phys. Lett. 1998, 284, 47-62.
    • (1998) Chem. Phys. Lett. , vol.284 , pp. 47-62
    • Christiansen, O.1    Bak, K.L.2    Koch, H.3    Sauer, S.P.A.4
  • 10
    • 0000865280 scopus 로고    scopus 로고
    • Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene
    • Bak, K. L.; Koch, H.; Oddershede, J.; Christiansen, O.; Sauer, S. P. A. Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene. J. Chem. Phys. 2000, 112, 4173-4185.
    • (2000) J. Chem. Phys. , vol.112 , pp. 4173-4185
    • Bak, K.L.1    Koch, H.2    Oddershede, J.3    Christiansen, O.4    Sauer, S.P.A.5
  • 11
    • 0034640042 scopus 로고    scopus 로고
    • Ab initio calculation of the electronic spectra of azobenzene dyes and its impact on the design of optical data storage materials
    • Åstrand, P.-O.; Ramanujam, P. S.; Hvilsted, S.; Bak, K. L.; Sauer, S. P. A. Ab initio calculation of the electronic spectra of azobenzene dyes and its impact on the design of optical data storage materials. J. Am. Chem. Soc. 2000, 122, 3482-3487.
    • (2000) J. Am. Chem. Soc. , vol.122 , pp. 3482-3487
    • Åstrand, P.-O.1    Ramanujam, P.S.2    Hvilsted, S.3    Bak, K.L.4    Sauer, S.P.A.5
  • 12
    • 0041376953 scopus 로고    scopus 로고
    • Response theory in the multipole reaction field model for equilibrium and nonequilibrium solvation: Exact theory and the second order polarization propagator approximation
    • Nielsen, C. B.; Sauer, S. P. A.; Mikkelsen, K. V. Response theory in the multipole reaction field model for equilibrium and nonequilibrium solvation: Exact theory and the second order polarization propagator approximation, J. Chem. Phys. 2003, 119, 3849-3870.
    • (2003) J. Chem. Phys. , vol.119 , pp. 3849-3870
    • Nielsen, C.B.1    Sauer, S.P.A.2    Mikkelsen, K.V.3
  • 13
    • 30544433644 scopus 로고    scopus 로고
    • Quadratic response functions in a second-order polarization propagator framework
    • DOI 10.1021/jp054207w
    • (13) Olsen, J.; Jørgensen, P.; Helgaker, T.; Oddershede, J. Quadratic response functions in a second-order polarization propagator framework. J. Phys. Chem. A 2005, 109, 11618-11628. (Pubitemid 43081392)
    • (2005) Journal of Physical Chemistry A , vol.109 , Issue.50 , pp. 11618-11628
    • Olsen, J.1    Jorgensen, P.2    Helgaker, T.3    Oddershede, J.4
  • 15
    • 0001056034 scopus 로고
    • Some aspects of the coupled cluster based polarization propagator method
    • Geeitsen, J.; Eriksen, S.; Oddershede, J. Some aspects of the coupled cluster based polarization propagator method. Adv. Quantum Chem. 1991, 22, 167-209.
    • (1991) Adv. Quantum Chem. , vol.22 , pp. 167-209
    • Geeitsen, J.1    Eriksen, S.2    Oddershede, J.3
  • 16
    • 0000401414 scopus 로고    scopus 로고
    • Second order polarization propagator approximation with coupled cluster singles and doubles amplitudes - SOPPA(CCSD): The polarizability and hyperpolarizability of Li
    • Sauer, S. P. A. Second Order Polarization Propagator Approximation with Coupled Cluster Singles and Doubles Amplitudes - SOPPA(CCSD): The Polarizability and Hyperpolarizability of Li-. J. Phys. B: At. Mol. Opt. Phys. 1997, 30, 3773-3780.
    • (1997) J. Phys. B: At. Mol. Opt. Phys. , vol.30 , pp. 3773-3780
    • Sauer, S.P.A.1
  • 17
    • 4243229172 scopus 로고    scopus 로고
    • Correlated, static and dynamic polarizabilities of small molecules. A comparison of four black box methods
    • Dalskov, E. K.; Sauer, S. P. A. Correlated, static and dynamic polarizabilities of small molecules. A comparison of four black box methods. J. Phys. Chem. A 1998, 102, 5269-5274.
    • (1998) J. Phys. Chem. A , vol.102 , pp. 5269-5274
    • Dalskov, E.K.1    Sauer, S.P.A.2
  • 18
    • 84987142183 scopus 로고
    • Calculation of properties with the coupledcluster method
    • Monkhorst, H. J. Calculation of Properties with the CoupledCluster Method. Int. J. Quantum Chem. Symp. 1977, 11, 421-432.
    • (1977) Int. J. Quantum Chem. Symp. , vol.11 , pp. 421-432
    • Monkhorst, H.J.1
  • 19
    • 0000198328 scopus 로고
    • A response-function approach, to the direct calculation of the transition-energy in a multiple-cluster expansion formalism
    • Mukherjee, D.; Mukherjee, P. K. A response-function approach, to the direct calculation of the transition-energy in a multiple-cluster expansion formalism. Chem. Phys. 1979, 39, 325-335.
    • (1979) Chem. Phys. , vol.39 , pp. 325-335
    • Mukherjee, D.1    Mukherjee, P.K.2
  • 20
    • 41949112659 scopus 로고
    • A spin-adapted linear response theory in a coupled-cluster framework for direct calculation of spin-allowed and spin-forbidden transition energies
    • Ghosh, S.; Mukherjee, D.; Bhattacharyya, S. N. A spin-adapted linear response theory in a coupled-cluster framework for direct calculation of spin-allowed and spin-forbidden transition energies. Chem. Phys. Lett. 1982, 72, 161-176.
    • (1982) Chem. Phys. Lett. , vol.72 , pp. 161-176
    • Ghosh, S.1    Mukherjee, D.2    Bhattacharyya, S.N.3
  • 21
    • 0000502689 scopus 로고
    • Some aspects of the time-dependent coupled-cluster approach to dynamic response functions
    • Dalgaard, E.; Monkhorst, H. J. Some aspects of the time-dependent coupled-cluster approach to dynamic response functions. Phvs. Rev. A 1983, 28, 1217-1222.
    • (1983) Phvs. Rev. A , vol.28 , pp. 1217-1222
    • Dalgaard, E.1    Monkhorst, H.J.2
  • 22
    • 36549100024 scopus 로고
    • Coupled cluster response function
    • Koch, H.; Jørgensen, P. Coupled cluster response function. ¿¿hem. Phys. 1990, 93, 3333-3344.
    • (1990) ¿¿Hem. Phys. , vol.93 , pp. 3333-3344
    • Koch, H.1    Jørgensen, P.2
  • 24
    • 36448999950 scopus 로고
    • The equation of motion coupledcluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
    • Stanton, J. F.; Bartlett, R. J. The equation of motion coupledcluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties. J. Chem. Phys. 1993, 98, 7029-7039.
    • (1993) J. Chem. Phys. , vol.98 , pp. 7029-7039
    • Stanton, J.F.1    Bartlett, R.J.2
  • 25
    • 0000617476 scopus 로고
    • Coupled-cluster based linear response approach to property calculations: Dynamic polarizability and its static limit
    • Datta, B.; Sen, P.; Mukherjee, D. Coupled-Cluster Based Linear Response Approach to Property Calculations: Dynamic Polarizability and Its Static Limit, J. Phys. Chem. 1995, 99, 6441-6451.
    • (1995) J. Phys. Chem. , vol.99 , pp. 6441-6451
    • Datta, B.1    Sen, P.2    Mukherjee, D.3
  • 26
    • 10844225583 scopus 로고
    • The second-order approximate coupled cluster singles and doubles model CC2
    • Christiansen, O.; Koch, H.; Jørgensen, P. The second-order approximate coupled cluster singles and doubles model CC2. Chem. Phys. Lett. 1995, 243, 409-418.
    • (1995) Chem. Phys. Lett. , vol.243 , pp. 409-418
    • Christiansen, O.1    Koch, H.2    Jørgensen, P.3
  • 27
    • 36449002657 scopus 로고
    • Response functions in the CC3 iterative triple excitation model
    • Christiansen, O.; Koch, H.; Jørgensen, P. Response functions in the CC3 iterative triple excitation model. J. Chem. Phys. 1995, 103, 7429-7441.
    • (1995) J. Chem. Phys. , vol.103 , pp. 7429-7441
    • Christiansen, O.1    Koch, H.2    Jørgensen, P.3
  • 30
    • 0034323433 scopus 로고    scopus 로고
    • Triplet excitation energies in the coupled cluster singles and doubles model using an explicit triplet spin coupled excitation space
    • DOI 10.1063/1.1316033
    • (30) Hald, K.; Hättig, C; Jørgensen, P. Triplet excitation energies in the coupled cluster singles and doubles model using an explicit triplet spin coupled excitation, space. J. Chem. Phys. 2000, 113, 1165-11112 (Pubitemid 32023171)
    • (2000) Journal of Chemical Physics , vol.113 , Issue.18 , pp. 7765-7772
    • Hald, K.1    Hattig, C.2    Jorgensen, P.3
  • 31
    • 0035827743 scopus 로고    scopus 로고
    • An analysis and implementation of a general coupled cluster approach to excitation energies with application, to the B2 molecule
    • Hald, K.; Jørgensen, P.; Olsen, J.; Jaszunski, M. An analysis and implementation of a general coupled cluster approach to excitation energies with application, to the B2 molecule, J. Chem. Phys. 2001, 115, 671-679.
    • (2001) J. Chem. Phys. , vol.115 , pp. 671-679
    • Hald, K.1    Jørgensen, P.2    Olsen, J.3    Jaszunski, M.4
  • 32
    • 0035934198 scopus 로고    scopus 로고
    • CC3 triplet excitation energies using an explicit spin coupled excitation space
    • Hald, K.; Hättig, C.; Olsen, J.; Jørgensen, P. CC3 triplet excitation energies using an explicit spin coupled excitation space, J. Chem. Phys. 2001, 115, 3545-3552.
    • (2001) J. Chem. Phys. , vol.115 , pp. 3545-3552
    • Hald, K.1    Hättig, C.2    Olsen, J.3    Jørgensen, P.4
  • 33
    • 0000710556 scopus 로고    scopus 로고
    • A comparison of excited state properties for iterative approximate triples linear response coupled cluster methods
    • DOI 10.1016/S0009-2614(01)01013-2, PII S0009261401010132
    • (33) Sattelmeyer, K. W.; Stanton, J. F.; Olsen, J.; Gauss, J. A comparison of excited state properties for iterative approximate triples linear response coupled cluster methods. Chem. Phys. Lett. 2001, 347, 499-504. (Pubitemid 33628550)
    • (2001) Chemical Physics Letters , vol.347 , Issue.4-6 , pp. 499-504
    • Sattelmeyer, K.W.1    Stanton, J.F.2    Olsen, J.3    Gauss, J.4
  • 34
    • 84987143376 scopus 로고
    • A linear response, coupled-cluster theory for excitation energy
    • Sekino, H.; Bartlett, R. J. A linear response, coupled-cluster theory for excitation energy, J. Quantum Chem. Symp. 1984, 18, 255.
    • (1984) J. Quantum Chem. Symp. , vol.18 , pp. 255
    • Sekino, H.1    Bartlett, R.J.2
  • 35
    • 4243864319 scopus 로고
    • The equation-of-motion coupled-cluster method: Excitation energies of Be and CO
    • Geeitsen, J.; Rittby, M.; Bartlett, R. J. The Equation-of-Motion Coupled-Cluster Method: Excitation Energies of Be and CO. Chem. Phys. Lett. 1989, 164, 57-62.
    • (1989) Chem. Phys. Lett. , vol.164 , pp. 57-62
    • Geeitsen, J.1    Rittby, M.2    Bartlett, R.J.3
  • 36
    • 36448999950 scopus 로고
    • The equation of motion coupledcluster method. A systematic biorthogonal approach to molecular excitation energies, transition, probabilities, and excited state properties
    • Stanton, J. F.; Bartlett, R. J. The equation of motion coupledcluster method. A systematic biorthogonal approach to molecular excitation energies, transition, probabilities, and excited state properties. J. Chem. Phys. 1993, 98, 7029-7039.
    • (1993) J. Chem. Phys. , vol.98 , pp. 7029-7039
    • Stanton, J.F.1    Bartlett, R.J.2
  • 37
    • 26144450008 scopus 로고
    • The equation-of-motion coupledcluster method. Applications to open- and closed-shell reference states
    • Comeau, D. C.; Bartlett, R. J. The equation-of-motion coupledcluster method. Applications to open- and closed-shell reference states. Chem. Phys. Lett. 1993, 207, 414-423.
    • (1993) Chem. Phys. Lett. , vol.207 , pp. 414-423
    • Comeau, D.C.1    Bartlett, R.J.2
  • 38
    • 0002456459 scopus 로고    scopus 로고
    • EOMXCC: A new coupled-cluster method for electronic excited states
    • Piecuch, P.; Bartlett, R. J. EOMXCC: A new coupled-cluster method for electronic excited states. Adv. Quantum Chem. 1999, 34, 295-380.
    • (1999) Adv. Quantum Chem. , vol.34 , pp. 295-380
    • Piecuch, P.1    Bartlett, R.J.2
  • 39
    • 0001553841 scopus 로고    scopus 로고
    • +: A comparison of the EOMCCSDt and full EOMCCSDT results
    • +: a comparison of the EOMCCSDt and full EOMCCSDT results. Chem. Phys. Lett. 2001, 347, 237-246.
    • (2001) Chem. Phys. Lett. , vol.347 , pp. 237-246
    • Kowalski, K.1    Piecuch, P.2
  • 40
    • 0034319788 scopus 로고    scopus 로고
    • The active-space equation-of-motion coupled-cluster methods for excited electronic states: The EOMCCSDt approach
    • (40) Kowalski, K.; Piecuch, P. The active-space equation-of-motion. coupled-cluster methods for excited electronic states: Full EOMCCSDt. J. Chem. Phys. 2001, 115, 643-651. (Pubitemid 33817898)
    • (2000) Journal of Chemical Physics , vol.113 , Issue.19 , pp. 8490-8502
    • Kowalski, K.1    Piecuch, P.2
  • 41
    • 0035829678 scopus 로고    scopus 로고
    • Coupledcluster theory for excited electronic states: The full equation-of-motion coupled-cluster single, double, and triple excitation method
    • Kucharski, S. A.; Wloch, M.; Musial, M.; Bartlett, R. J. Coupledcluster theory for excited electronic states: The full equation-of-motion coupled-cluster single, double, and triple excitation method. J. Chem. Phys. 2001, 115, 8263-8266.
    • (2001) J. Chem. Phys. , vol.115 , pp. 8263-8266
    • Kucharski, S.A.1    Wloch, M.2    Musial, M.3    Bartlett, R.J.4
  • 42
    • 3142692593 scopus 로고    scopus 로고
    • Higher-order equation-of-motion coupled-cluster methods
    • Hirata, S. Higher-order equation-of-motion coupled-cluster methods, J. Chem. Phys. 2004, 121, 51-59.
    • (2004) J. Chem. Phys. , vol.121 , pp. 51-59
    • Hirata, S.1
  • 43
    • 10844232947 scopus 로고    scopus 로고
    • Calculation of excited-state properties using general coupled-cluster and configuration-interaction models
    • DOI 10.1063/1.1805494
    • (43) Kállay, M.; Gauss, J. Calculation of excited-state properties using general coupled-cluster and configuration-interaction models. J. Chem. Phys. 2004, 121, 9257-9269. (Pubitemid 40001690)
    • (2004) Journal of Chemical Physics , vol.121 , Issue.19 , pp. 9257-9269
    • Kallay, M.1    Gauss, J.2
  • 44
    • 23044498612 scopus 로고    scopus 로고
    • Coupled cluster methods including triple excitations for excited states of radicals
    • Smith, C. E.; King, R. A.; Crawford, T. D. Coupled cluster methods including triple excitations for excited states of radicals. J. Chem. Phys. 2005, 122, 54110.
    • (2005) J. Chem. Phys. , vol.122 , pp. 54110
    • Smith, C.E.1    King, R.A.2    Crawford, T.D.3
  • 45
    • 33847389465 scopus 로고    scopus 로고
    • Coupled-Cluster theory in quantum chemistry
    • Bartlett, R. J.; Musial, M. Coupled-Cluster theory in quantum chemistry. Rev. Mod. Phys. 2007, 79, 291-352.
    • (2007) Rev. Mod. Phys. , vol.79 , pp. 291-352
    • Bartlett, R.J.1    Musial, M.2
  • 46
    • 34547183424 scopus 로고    scopus 로고
    • Addition by subtraction, in coupled cluster theory. II. Equation-of-motion coupled cluster method for excited, ionized, and electron-attached states based on the nCC ground state wave function
    • Musial, M.; Bartlett, R. J. Addition by subtraction, in coupled cluster theory. II. Equation-of-motion coupled cluster method for excited, ionized, and electron-attached states based on the nCC ground state wave function, J. Chem. Phys. 2007, 127, 24106.
    • (2007) J. Chem. Phys. , vol.127 , pp. 24106
    • Musial, M.1    Bartlett, R.J.2
  • 47
    • 0003121808 scopus 로고
    • An extension of the coupled cluster formalism to excited states (I)
    • Emrich, K. An Extension of the Coupled Cluster Formalism to Excited States (I). Nucl. Phys. A 1981, 351, 379-396.
    • (1981) Nucl. Phys. A , vol.351 , pp. 379-396
    • Emrich, K.1
  • 48
    • 33748338364 scopus 로고    scopus 로고
    • Coupled cluster theory with emphasis on selected new developments
    • DOI 10.1007/s00214-005-0037-5
    • (48) Christiansen, O. Coupled cluster theory with emphasis on selected new developments. Theor. Chem. Acc 2006, 116, 106-123. (Pubitemid 44334757)
    • (2006) Theoretical Chemistry Accounts , vol.116 , Issue.1-3 , pp. 106-123
    • Christiansen, O.1
  • 49
    • 37549014315 scopus 로고    scopus 로고
    • Equation-of-motion coupled-cluster methods for open-shell and electronically Excited species: The Hitchhiker's guide to fock space
    • Krylov, A. I. Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space. Annu. Rev. Phys. Chem. 2008, 59, 433-462.
    • (2008) Annu. Rev. Phys. Chem. , vol.59 , pp. 433-462
    • Krylov, A.I.1
  • 50
    • 0035881109 scopus 로고    scopus 로고
    • Triplet excitation energies in full configuration interaction and coupled-cluster theory
    • Larsen, H.; Hald, K.; Olsen, J.; Jørgensen, P. Triplet excitation energies in full configuration interaction and coupled-cluster theory, J. Chem. Phys. 2001, 115, 3015-3020.
    • (2001) J. Chem. Phys. , vol.115 , pp. 3015-3020
    • Larsen, H.1    Hald, K.2    Olsen, J.3    Jørgensen, P.4
  • 51
    • 36449005876 scopus 로고
    • The inclusion, of connected triple excitations in the equation-of-motion coupled-cluster method
    • Watts, J. D.; Bartlett, R. J. The inclusion, of connected triple excitations in the equation-of-motion coupled-cluster method. J. Chem. Phys. 1994, 101, 3073-3078.
    • (1994) J. Chem. Phys. , vol.101 , pp. 3073-3078
    • Watts, J.D.1    Bartlett, R.J.2
  • 52
    • 23544451437 scopus 로고
    • Economical triple excitation equationof-motion coupled-cluster methods for excitation energies
    • Watts, J. D.; Bartlett, R. J. Economical triple excitation equationof-motion coupled-cluster methods for excitation energies. Chem. Phys. Lett. 1995, 233, 81-87.
    • (1995) Chem. Phys. Lett. , vol.233 , pp. 81-87
    • Watts, J.D.1    Bartlett, R.J.2
  • 53
    • 0000818137 scopus 로고    scopus 로고
    • Couplet-cluster calculations of the excitation energies of ethylene, butadiene, and cyclopentadiene
    • Watts, J. D.; Gwaltney, S. R.; Bartlett, R. J. Couplet-cluster calculations of the excitation energies of ethylene, butadiene, and cyclopentadiene. J. Chem. Phys. 1996, 105, 6979-6988.
    • (1996) J. Chem. Phys. , vol.105 , pp. 6979-6988
    • Watts, J.D.1    Gwaltney, S.R.2    Bartlett, R.J.3
  • 54
    • 0013654268 scopus 로고    scopus 로고
    • Equation-of-motion coupled-cluster calculations of excitation, energies. the challenge of ozone
    • Watts, J. D.; Bartlett, R. J. Equation-of-motion coupled-cluster calculations of excitation, energies. The challenge of ozone. Spectrochim. A 1999, 55, 495-507.
    • (1999) Spectrochim. A , vol.55 , pp. 495-507
    • Watts, J.D.1    Bartlett, R.J.2
  • 55
    • 0000746810 scopus 로고    scopus 로고
    • Perturbative triple excitation corrections to coupled cluster singles and doubles excitation energies
    • (55) Christiansen, O.; Koch, H.; Jørgensen, P. Perturbative triple excitation corrections to coupled cluster singles and doubles excitation energies, J. Chem. Phys. 1996, 105, 1451-1459. (Pubitemid 126612938)
    • (1996) Journal of Chemical Physics , vol.105 , Issue.4 , pp. 1451-1459
    • Christiansen, O.1    Koch, H.2    Jorgensen, P.3
  • 57
    • 0035280359 scopus 로고    scopus 로고
    • Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis
    • DOI 10.1063/1.1346578
    • (57) Hirata, S.; Nooijen, M.; Grabowski, I.; Bartlett, R. Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis, J. Chem. Phys. 2001,114, 3919-3928. (Pubitemid 32255014)
    • (2001) Journal of Chemical Physics , vol.114 , Issue.9 , pp. 3919-3928
    • Hirata, S.1    Nooijen, M.2    Grabowski, I.3    Bartlett, R.J.4
  • 58
    • 0035280359 scopus 로고    scopus 로고
    • Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis
    • DOI 10.1063/1.1346578
    • (58) Hirata, S.; Nooijen, M.; Grabowski, I.; Bartlett, R. Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis (vol 114, p 3919, 200.1). J. Chem. Phys. 2001, 115, 3967-3968. (Pubitemid 32255014)
    • (2001) Journal of Chemical Physics , vol.114 , Issue.9 , pp. 3919-3928
    • Hirata, S.1    Nooijen, M.2    Grabowski, I.3    Bartlett, R.J.4
  • 59
    • 0036821057 scopus 로고    scopus 로고
    • Recent advances in electronic structure theory: Method of moments of coupledcluster equations and renormalized coupled-cluster approaches
    • Piecuch, P.; Kowalski, K.; Pimienta, I.; McGuire, M. Recent advances in electronic structure theory: Method of moments of coupledcluster equations and renormalized coupled-cluster approaches, Int Rev. Phys. Chem. 2002, 21, 527-655.
    • (2002) Int Rev. Phys. Chem. , vol.21 , pp. 527-655
    • Piecuch, P.1    Kowalski, K.2    Pimienta, I.3    McGuire, M.4
  • 60
    • 11944270955 scopus 로고    scopus 로고
    • Method of moments of coupled-cluster equations: A new formalism for designing accurate electronic structure methods for ground and excited states
    • DOI 10.1007/s00214-004-0567-2
    • (60) Piecuch, P.; Kowalski, K.; Pimienta, I.; Fan, P.; Lodriguito, M.; McGuire, M.; Kucharski, S.; Kus, T.; Musial, M. Method of moments of coupled-cluster equations: a new formalism, for designing accurate electronic structure methods for ground and excited states. Theo. Chem. Acc 2004, 112, 349-393. (Pubitemid 40100841)
    • (2004) Theoretical Chemistry Accounts , vol.112 , Issue.5-6 , pp. 349-393
    • Piecuch, P.1    Kowalski, K.2    Pimienta, I.S.O.3    Fan, P.-D.4    Lodriguito, M.5    McGuire, M.J.6    Kucharski, S.A.7    Kus, T.8    Musial, M.9
  • 61
    • 1242287436 scopus 로고    scopus 로고
    • New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states
    • Kowalski, K.; Piecuch, P. New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states. J. Chem. Phys. 2004, 120, 1715-1738.
    • (2004) J. Chem. Phys. , vol.120 , pp. 1715-1738
    • Kowalski, K.1    Piecuch, P.2
  • 62
    • 21244432751 scopus 로고    scopus 로고
    • Extension of renormalized coupled-cluster methods including triple excitations to excited electronic states of open-shell molecules
    • DOI 10.1063/1.1924596, 214107
    • (62) Wloch, M.; Gour, J.; Kowalski, K.; Piecuch, P. Extension of renormalized coupled-cluster methods including triple excitations to excited electronic states of open-shell molecules, J. Chem. Phys. 2005, 122, 214107. (Pubitemid 40890500)
    • (2005) Journal of Chemical Physics , vol.122 , Issue.21 , pp. 1-15
    • Wloch, M.1    Gour, J.R.2    Kowalski, K.3    Piecuch, P.4
  • 63
    • 27844548709 scopus 로고    scopus 로고
    • Non-iterative corrections to extended coupled-cluster energies employing the generalized method of moments of coupled-cluster equations
    • Fan, P.-D.; Kowalski, K.; Piecuch, P. Non-iterative corrections to extended coupled-cluster energies employing the generalized method of moments of coupled-cluster equations. Mol. Phys. 2005, 103, 2191-2213.
    • (2005) Mol. Phys. , vol.103 , pp. 2191-2213
    • Fan, P.-D.1    Kowalski, K.2    Piecuch, P.3
  • 64
    • 33745594037 scopus 로고    scopus 로고
    • Two new classes of non-iterative coupled-cluster methods derived from the method of moments of coupled-cluster equations
    • Loch, M. W.; Lodriguito, M. D.; Piecuch, P.; Gour, J. R. Two new classes of non-iterative coupled-cluster methods derived from the method of moments of coupled-cluster equations. Mol., Phys. 2006, 104, 2149-2172.
    • (2006) Mol., Phys. , vol.104 , pp. 2149-2172
    • Loch, M.W.1    Lodriguito, M.D.2    Piecuch, P.3    Gour, J.R.4
  • 65
    • 34547281337 scopus 로고    scopus 로고
    • Second- And third-order triples and quadruples corrections to coupled-cluster singles and doubles in the ground and excited states
    • Shiozaki, T.; Hirao, K.; Hirata, S. Second- and third-order triples and quadruples corrections to coupled-cluster singles and doubles in the ground and excited states. J. Chem. Phys. 2007, 126, 244106.
    • (2007) J. Chem. Phys. , vol.126 , pp. 244106
    • Shiozaki, T.1    Hirao, K.2    Hirata, S.3
  • 66
    • 50849108180 scopus 로고    scopus 로고
    • Noniterative corrections to equationof-motion coupled-cluster excited state energies based on the reduced method of moments of coupled cluster equations
    • Kowalski, K.; Valiev, M. Noniterative Corrections to Equationof-Motion Coupled-Cluster Excited State Energies Based on the Reduced Method of Moments of Coupled Cluster Equations, Int. J. Quantum Chem. 2008, 108, 2178-2190.
    • (2008) Int. J. Quantum Chem. , vol.108 , pp. 2178-2190
    • Kowalski, K.1    Valiev, M.2
  • 67
    • 0034301458 scopus 로고    scopus 로고
    • CC2 excitation energy calculations on large molecules using the resolution of the identity approximation
    • DOI 10.1063/1.1290013
    • (67) Hättig, C.; Weigand, F. CC2 excitation energy calculations on large molecules using the resolution of the identity approximation, J. Chem. Phys. 2000, 113, 5154-5161. (Pubitemid 30964897)
    • (2000) Journal of Chemical Physics , vol.113 , Issue.13 , pp. 5154-5161
    • Hattig, C.1    Weigend, F.2
  • 68
    • 0038813858 scopus 로고    scopus 로고
    • Geometry optimizations with the coupled-cluster model CC2 using the resolution-of-the-identity approximation
    • Hättig, C. Geometry optimizations with the coupled-cluster model CC2 using the resolution-of-the-identity approximation. J. Chem. Phys. 2003, 118, 7751-7761.
    • (2003) J. Chem. Phys. , vol.118 , pp. 7751-7761
    • Hättig, C.1
  • 69
    • 0141428905 scopus 로고    scopus 로고
    • Analytic gradients for excited states in the coupled-cluster model CC2 employing the resolution-of-the-identity approximation
    • Köhn, A.; Hättig, C. Analytic gradients for excited states in the coupled-cluster model CC2 employing the resolution-of-the-identity approximation, J. Chem. Phys. 2003, 119, 5021-5036.
    • (2003) J. Chem. Phys. , vol.119 , pp. 5021-5036
    • Köhn, A.1    Hättig, C.2
  • 70
    • 33644815609 scopus 로고    scopus 로고
    • Structure optimizations for excited states with correlated second-order methods: CC2 and ADC(2)
    • Hättig, C. Structure optimizations for excited states with correlated second-order methods: CC2 and ADC(2). Adv. Quantum Chem. 2005, 50, 37-60.
    • (2005) Adv. Quantum Chem. , vol.50 , pp. 37-60
    • Hättig, C.1
  • 71
    • 84987159615 scopus 로고
    • Correlated polarization propagator calculations of static dipole polarizabilities
    • Sauer, S. P. A.; Oddershede, J. Correlated Polarization Propagator Calculations of Static Dipole Polarizabilities. Int. J. Quantum Chem. 1994, 50, 317-332.
    • (1994) Int. J. Quantum Chem. , vol.50 , pp. 317-332
    • Sauer, S.P.A.1    Oddershede, J.2
  • 72
    • 33645848157 scopus 로고    scopus 로고
    • Calculations of dipole and quadrupole polarizability radial functions for LiH and HF: A comparison of different linear response methods
    • Paidarová, I.; Sauer, S. P. A. Calculations of Dipole and Quadrupole Polarizability Radial Functions for LiH and HF: A Comparison of Different Linear Response Methods. Adv. Quantum Chem. 2005, 48, 185-208.
    • (2005) Adv. Quantum Chem. , vol.48 , pp. 185-208
    • Paidarová, I.1    Sauer, S.P.A.2
  • 74
    • 39349107090 scopus 로고    scopus 로고
    • Correlated linear response calculations of the C6 dispersion coefficients of hydrogen halides
    • Sauer, S. P. A.; Paidarová, I. Correlated linear response calculations of the C6 dispersion coefficients of hydrogen halides. Comput. Lett. 2007, 3, 399-421.
    • (2007) Comput. Lett. , vol.3 , pp. 399-421
    • Sauer, S.P.A.1    Paidarová, I.2
  • 75
    • 59849093619 scopus 로고    scopus 로고
    • A comparison of Møller-Plesset and coupled cluster linear response theory methods for the calculation of dipole oscillator strength sum rules and C6 dispersion coefficients
    • Paidarová, I.; Sauer, S. P. A. A comparison of Møller-Plesset and coupled cluster linear response theory methods for the calculation of dipole oscillator strength sum rules and C6 dispersion coefficients. Collect. Czech. Chem. Commun. 2008, 73, 1415-1436.
    • (2008) Collect. Czech. Chem. Commun. , vol.73 , pp. 1415-1436
    • Paidarová, I.1    Sauer, S.P.A.2
  • 76
    • 0001305385 scopus 로고
    • Paramagnetism of closed shell diatomic hydrides with six valence electrons
    • Sauer, S. P. A.; Enevoldsen, T.; Oddershede, J. Paramagnetism of closed shell diatomic hydrides with six valence electrons. J. Chem. Phys. 1993, 98, 9748-9757.
    • (1993) J. Chem. Phys. , vol.98 , pp. 9748-9757
    • Sauer, S.P.A.1    Enevoldsen, T.2    Oddershede, J.3
  • 78
    • 0030595234 scopus 로고    scopus 로고
    • Theoretical estimate of the rotational g-factor, magnetizability and electric dipole moment of GaH
    • Sauer, S. P. A. Theoretical Estimate of the Rotational g-Factor, Magnetizability and Electric Dipole Moment of GaH. Chem. Phys. Lett. 1996, 260, 271-279.
    • (1996) Chem. Phys. Lett. , vol.260 , pp. 271-279
    • Sauer, S.P.A.1
  • 79
    • 33645867699 scopus 로고    scopus 로고
    • 4: A comparison of correlated Ab initio methods
    • 4: A Comparison of Correlated Ab Initio Methods. Adv. Quantum Chem. 2005, 48, 468-490.
    • (2005) Adv. Quantum Chem. , vol.48 , pp. 468-490
    • Sauer, S.P.A.1
  • 80
    • 0032509032 scopus 로고    scopus 로고
    • Correlated calculations of indirect nuclear spin-spin coupling constants using second order polarization propagator approximations: SOPPA and SOPPA(CCSD)
    • Enevoldsen, T.; Oddershede, J.; Sauer, S. P. A. Correlated Calculations of Indirect Nuclear Spin-Spin Coupling Constants using Second Order Polarization Propagator Approximations: SOPPA and SOPPA(CCSD). Theor. Chem. Acc. 1998, 100, 275-284.
    • (1998) Theor. Chem. Acc. , vol.100 , pp. 275-284
    • Enevoldsen, T.1    Oddershede, J.2    Sauer, S.P.A.3
  • 82
    • 0034635071 scopus 로고    scopus 로고
    • The computation of Karplus equation coefficients and their components using self-consistent field and second order polarization propagator methods
    • Grayson, M.; Sauer, S. P. A. The computation of Karplus equation coefficients and their components using self-consistent field and second order polarization propagator methods. Mol. Phys. 2000, 98, 1981-1990.
    • (2000) Mol. Phys. , vol.98 , pp. 1981-1990
    • Grayson, M.1    Sauer, S.P.A.2
  • 83
    • 0035474886 scopus 로고    scopus 로고
    • Nuclear spin-spin coupling in silane and its isotopomers: Ab initio calculation and experimental investigation
    • Sauer, S. P. A.; Raynes, W. T.; Nicholls, R. A. Nuclear spin-spin coupling in silane and its isotopomers: ab initio calculation and experimental investigation, J. Chem. Phys. 2001, 115, 5994-6006.
    • (2001) J. Chem. Phys. , vol.115 , pp. 5994-6006
    • Sauer, S.P.A.1    Raynes, W.T.2    Nicholls, R.A.3
  • 84
    • 0037961697 scopus 로고    scopus 로고
    • Correlated and gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach
    • Ligabue, A.; Sauer, S. P. A.; Lazzeretti, P. Correlated and Gauge Invariant Calculations of Nuclear Magnetic Shielding Constants Using the Continuous Transformation of the Origin of the Current Density Approach. J. Chem. Phys. 2003, 118, 6830-6845.
    • (2003) J. Chem. Phys. , vol.118 , pp. 6830-6845
    • Ligabue, A.1    Sauer, S.P.A.2    Lazzeretti, P.3
  • 85
    • 0001812255 scopus 로고
    • A doubles correction to electronic excited states from configuration interaction in the space of single substitutions
    • Head-Gordon, M.; Rico, R. J.; Oumi, M.; Lee, T. J. A doubles correction to electronic excited states from configuration interaction in the space of single substitutions. Chem. Phys. Lett. 1994, 219, 21-29.
    • (1994) Chem. Phys. Lett. , vol.219 , pp. 21-29
    • Head-Gordon, M.1    Rico, R.J.2    Oumi, M.3    Lee, T.J.4
  • 86
    • 0000703066 scopus 로고
    • Toward a systematic molecular orbital theory for excited states
    • Foresman, J. B.; Head-Gordon, M.; Pople, J. A.; Frisch, M. J. Toward a Systematic Molecular Orbital Theory for Excited States, J. Phys. Chem. 1992, 96, 135-149.
    • (1992) J. Phys. Chem. , vol.96 , pp. 135-149
    • Foresman, J.B.1    Head-Gordon, M.2    Pople, J.A.3    Frisch, M.J.4
  • 89
    • 85045557400 scopus 로고
    • The complete active space self-consistent field method and its application in electronic structure calculations
    • Lawley, K. P., Ed.; John Wiley & Sons Ltd.: Chichester, U.K.
    • Roos, B. O. The complete active space self-consistent field method and its application in electronic structure calculations. In Ab Initio Methods in Quantum Chemistry II. Advances in Chemical Physics; Lawley, K. P., Ed.; John Wiley & Sons Ltd.: Chichester, U.K., 1987; pp 399-445.
    • (1987) Ab Initio Methods in Quantum Chemistry II. Advances in Chemical Physics , pp. 399-445
    • Roos, B.O.1
  • 90
    • 84990719382 scopus 로고
    • Average virtual orbitals in configuration interaction studies with application to the low-lying singlet states of the carbon monoxide and acetone molecules
    • Mogensen, B. J.; Rettrup, S. Average Virtual Orbitals in Configuration Interaction Studies with Application to the Low-Lying Singlet States of the Carbon Monoxide and Acetone Molecules, Int J. Quantum Chem. 1992, 44, 1045-1056.
    • (1992) Int J. Quantum Chem. , vol.44 , pp. 1045-1056
    • Mogensen, B.J.1    Rettrup, S.2
  • 91
    • 0000741621 scopus 로고
    • Hartree-fock operators to improve virtual orbitals and configuration interaction energies
    • Palmieri, P.; Tarroni, R.; Rettrup, S. Hartree-Fock Operators to Improve Virtual Orbitals and Configuration Interaction Energies, J. Chem. Phys. 1994, 100, 5849-5856.
    • (1994) J. Chem. Phys. , vol.100 , pp. 5849-5856
    • Palmieri, P.1    Tarroni, R.2    Rettrup, S.3
  • 92
    • 70350390449 scopus 로고    scopus 로고
    • Optimized virtual orbitals for the calculation of molecular properties of excited electronic states
    • Rettrup, S.; Mogensen, B. J. Optimized Virtual Orbitals for the Calculation of Molecular Properties of Excited Electronic States. Strongly Corr. Electron Syst. Chem., Experiment Theory 1996, 55-66.
    • (1996) Strongly Corr. Electron Syst. Chem., Experiment Theory , pp. 55-66
    • Rettrup, S.1    Mogensen, B.J.2
  • 93
    • 0011694395 scopus 로고
    • Analysis of excitation energies and transition moments
    • Oddershede, J.; Jørgensen, P.; Beebe, N. H. F. Analysis of excitation energies and transition moments, J. Phys. B 1978, 11, 1-15.
    • (1978) J. Phys. B , vol.11 , pp. 1-15
    • Oddershede, J.1    Jørgensen, P.2    Beebe, N.H.F.3
  • 94
    • 36749119502 scopus 로고
    • An open shell polarization propagator: Doublet-doublet transitions
    • Swanstrøm, P.; Jørensen, P. An open shell polarization propagator: Doublet-doublet transitions, J. Chem. Phys. 1979, 71, 4652-4660.
    • (1979) J. Chem. Phys. , vol.71 , pp. 4652-4660
    • Swanstrøm, P.1    Jørensen, P.2
  • 96
    • 0001644634 scopus 로고
    • Comparison between, equation, of motion and polarization propagator calculations
    • Oddershede, J.; Grüner, N. E.; Diercksen, G. H. F. Comparison between, equation, of motion and polarization propagator calculations. Chem. Phys. 1985, 97, 303-310.
    • (1985) Chem. Phys. , vol.97 , pp. 303-310
    • Oddershede, J.1    Grüner, N.E.2    Diercksen, G.H.F.3
  • 98
    • 0001430291 scopus 로고
    • Electronic spectra and response properties of BH and A1H
    • Scuseria, G. E.; Geertsen, J.; Oddershede, J. Electronic spectra and response properties of BH and A1H. J. Chem. Phys. 1989, 90, 2338-2343.
    • (1989) J. Chem. Phys. , vol.90 , pp. 2338-2343
    • Scuseria, G.E.1    Geertsen, J.2    Oddershede, J.3
  • 99
    • 58149324359 scopus 로고
    • 2 and Ne in the full configuration interaction, and the hierarchy CCS, CC2, CCSD and CC3 of coupled cluster methods
    • 2 and Ne in the full configuration interaction, and the hierarchy CCS, CC2, CCSD and CC3 of coupled cluster methods. Chem. Phys. Lett. 1995, 244, 75-82.
    • (1995) Chem. Phys. Lett. , vol.244 , pp. 75-82
    • Koch, H.1    Christiansen, O.2    Jørgensen, P.3    Olsen, J.4
  • 101
    • 0034295254 scopus 로고    scopus 로고
    • 2
    • DOI 10.1063/1.1311294
    • (101) Larsen, H.; Olsen, J.; Jørgensen, P.; Christiansen, O. Full configuration interaction, benchmarking of coupled-cluster models for the lowest singlet energy surfaces of N2. J. Chem. Phys. 2000, 113, 6677-6686. (Pubitemid 32027290)
    • (2000) Journal of Chemical Physics , vol.113 , Issue.16 , pp. 6677-6686
    • Larsen, H.1    Olsen, J.2    Jorgensen, P.3    Christiansen, O.4
  • 103
    • 0008053880 scopus 로고    scopus 로고
    • Five-member rings as diazo components in optical data storage devices: An ab initio investigation of the lowest singlet excitation, energies
    • Åstrand, P.-O.; Sommer-Larsen, P.; Hvilsted, S.; Ramanujam, P. S.; Bak, K. L.; Sauer, S. P. A. Five-member rings as diazo components in optical data storage devices: An ab initio investigation of the lowest singlet excitation, energies. Chem. Phys. Lett. 2000, 325, 115-119.
    • (2000) Chem. Phys. Lett. , vol.325 , pp. 115-119
    • Åstrand, P.-O.1    Sommer-Larsen, P.2    Hvilsted, S.3    Ramanujam, P.S.4    Bak, K.L.5    Sauer, S.P.A.6
  • 106
    • 0001195357 scopus 로고    scopus 로고
    • Large-scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene
    • (106) Christiansen, O.; Koch, H.; Halkier, A.; Jørgensen, P.; Helgaker, T.; Sánchez de Meras, A. Large-scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene, J. Chem. Phys. 1996, 105, 6921-6939. (Pubitemid 126747167)
    • (1996) Journal of Chemical Physics , vol.105 , Issue.16 , pp. 6921-6939
    • Christiansen, O.1    Koch, H.2    Halkier, A.3    Jorgensen, P.4    Helgaker, T.5    Sánchez De Meras, A.6
  • 107
    • 0035118112 scopus 로고    scopus 로고
    • Electronic excitation energies of pyrimidine studied using coupled cluster response theory
    • DOI 10.1039/b007949i
    • (107) Öhrn, A.; Christiansen, O. Electronic excitation energies of pyrimidine studied using coupled cluster response theory. Phys. Chem. Chem. Phys. 2001, 3, 730-740. (Pubitemid 32193877)
    • (2001) Physical Chemistry Chemical Physics , vol.3 , Issue.5 , pp. 730-740
    • Ohrn, A.1    Christiansen, O.2
  • 109
    • 2942565685 scopus 로고    scopus 로고
    • On the nature of the low-lying singlet states of 4-(Dimethyl-amino) benzonitrile
    • DOI 10.1021/ja0490572
    • (109) Köhn, A.; Hättig, C. On the nature of the low-lying singlet states of 4-(dimethyl-amino)benzonitrile. J. Am. Chem. Soc. 2004, 126, 7399-7410. (Pubitemid 38747791)
    • (2004) Journal of the American Chemical Society , vol.126 , Issue.23 , pp. 7399-7410
    • Kohn, A.1    Hattig, C.2
  • 110
    • 14644424618 scopus 로고    scopus 로고
    • Theoretical study of the electronic gas-phase spectrum of glycine, alanine, and related amines and carboxylic acids
    • DOI 10.1021/jp045697f
    • (110) Osted, A.; Kongsted, J.; Christiansen, O. Theoretical Study of the Electronic Gas-Phase Spectrum of Glycine, Alanine, and Related Amines and Carboxylic Acids. J. Phys. Chem. A 2005, 109, 1430-1440. (Pubitemid 40307798)
    • (2005) Journal of Physical Chemistry A , vol.109 , Issue.7 , pp. 1430-1440
    • Osted, A.1    Kongsted, J.2    Christiansen, O.3
  • 111
    • 0001230753 scopus 로고    scopus 로고
    • The first excited singlet state of s-tetrazine: A theoretical analysis of some outstanding questions
    • (111) Stanton, J. F.; Gauss, J. The first excited singlet state of s-tetrazine: A theoretical analysis of some outstanding questions, J. Chem. Phys. 1996, 104, 9859-9869. (Pubitemid 126715584)
    • (1996) Journal of Chemical Physics , vol.104 , Issue.24 , pp. 9859-9869
    • Stanton, J.F.1    Gauss, J.2
  • 112
    • 34547297432 scopus 로고    scopus 로고
    • A multireference perturbation, theory study on the vertical electronic spectrum of thiophene
    • Pastore, M.; Angeli, C.; Cimiraglia, R. A multireference perturbation, theory study on the vertical electronic spectrum of thiophene. Theor. Chem. Acc 2007, 118, 35-46.
    • (2007) Theor. Chem. Acc , vol.118 , pp. 35-46
    • Pastore, M.1    Angeli, C.2    Cimiraglia, R.3
  • 113
    • 41949111772 scopus 로고    scopus 로고
    • Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
    • Schreiber, M.; Silva-Junior, M. R.; Sauer, S. P. A.; Thiel, W. Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3. J. Chem. Phys. 2008, 128, 134110.
    • (2008) J. Chem. Phys. , vol.128 , pp. 134110
    • Schreiber, M.1    Silva-Junior, M.R.2    Sauer, S.P.A.3    Thiel, W.4
  • 114
    • 51749091946 scopus 로고    scopus 로고
    • Benchmarks for electronically excited states: TD-DFT and DFT/MRCI
    • Silva-Junior, M. R.; Schreiber, M.; Sauer, S. P. A.; Thiel, W. Benchmarks for electronically excited states: TD-DFT and DFT/MRCI. J. Chem. Phys. 2008, 129, 104103.
    • (2008) J. Chem. Phys. , vol.129 , pp. 104103
    • Silva-Junior, M.R.1    Schreiber, M.2    Sauer, S.P.A.3    Thiel, W.4
  • 115
    • 65349131481 scopus 로고    scopus 로고
    • Benchmarks for electronically excited states: A comparison of noniterative and iterative triples corrections in linear response coupled cluster methods - CCSDR(3) versus CC3
    • Sauer, S. P. A.; Schreiber, M.; Silva-Junior, M. R.; Thiel, W. Benchmarks for electronically excited states: A comparison of noniterative and iterative triples corrections in linear response coupled cluster methods - CCSDR(3) versus CC3. J. Chem. Theory Comput. 2009, 5, 555-564.
    • (2009) J. Chem. Theory Comput. , vol.5 , pp. 555-564
    • Sauer, S.P.A.1    Schreiber, M.2    Silva-Junior, M.R.3    Thiel, W.4
  • 116
    • 0004576860 scopus 로고    scopus 로고
    • Structure and vibrational spectrum of some polycyclic aromatic compounds studied by density functional theory. 1. Naphthalene, azulene, phenanthrene, and anthracene
    • Martin, J. M. L.; El-Yazal, J.; Francois, J.-P. Structure and Vibrational Spectrum of Some Polycyclic Aromatic Compounds Studied by Density Functional Theory. 1. Naphthalene, Azulene, Phenanthrene, and Anthracene, J. Phys. Chem. 1996, 100, 15358-15367.
    • (1996) J. Phys. Chem. , vol.100 , pp. 15358-15367
    • Martin, J.M.L.1    El-Yazal, J.2    Francois, J.-P.3
  • 117
    • 6344284495 scopus 로고    scopus 로고
    • Electronic absorption spectra of PAHs up to vacuum UV, towards a detailed model of interstellar PAH photophysics
    • Malloci, G.; Mulas, G.; Joblin, C. Electronic absorption spectra of PAHs up to vacuum UV, towards a detailed model of interstellar PAH photophysics. Astron. Astrophys. 2004, 426, 105-117.
    • (2004) Astron. Astrophys. , vol.426 , pp. 105-117
    • Malloci, G.1    Mulas, G.2    Joblin, C.3
  • 118
    • 0000800479 scopus 로고    scopus 로고
    • Time-dependent density functional study on the electronic excitation energies of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene, pyrene, and perylene
    • (118) Hirata, S.; Lee, T. J.; Head-Gordon, M. Time-dependent density functional study on the electronic excitation energies of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene, pyrene, and perylene. J. Chem. Phys. 1999, 111, 8904-8912. (Pubitemid 129579748)
    • (1999) Journal of Chemical Physics , vol.111 , Issue.19 , pp. 8904-8912
    • Hirata, S.1    Lee, T.J.2    Head-Gordon, M.3
  • 119
    • 0030582814 scopus 로고    scopus 로고
    • Integral direct calculation of CC2 excitation energies: Singlet excited states of benzene
    • PII S0009261496012456
    • (119) Christiansen, O.; Koch, H.; Jørgensen, P.; Helgaker, T. Integral direct calculation of CC2 excitation energies: singlet excited states of benzene. Chem. Phys. Lett. 1996, 263, 530-539. (Pubitemid 126168985)
    • (1996) Chemical Physics Letters , vol.263 , Issue.3-4 , pp. 530-539
    • Christiansen, O.1    Koch, H.2    Jorgensen, P.3    Helgaker, T.4
  • 120
    • 36549090737 scopus 로고
    • A CASSCF-CCI study of the valence and lower excited states of the benzene molecule
    • Matos, J. M. O.; Roos, B. O.; Maimqvist, P.-A. A CASSCF-CCI study of the valence and lower excited states of the benzene molecule. J. Chem. Phys. 1987, 86, 1458-1466.
    • (1987) J. Chem. Phys. , vol.86 , pp. 1458-1466
    • Matos, J.M.O.1    Roos, B.O.2    Maimqvist, P.-A.3
  • 121
    • 21344475220 scopus 로고
    • A theoretical study of the electronic spectrum of naphthalene
    • DOI 10.1016/0301-0104(94)87016-0
    • (121) Rubio, M.; Merchán, M.; Oiti, E.; Roos, B. O. A theoretical study of the electronic spectrum of naphthalene. Chem. Phys. 1994, 179, 395-409. (Pubitemid 24760796)
    • (1994) Chemical Physics , vol.179 , Issue.3 , pp. 395
    • Rubio, M.1    Merchan, M.2    Orti, E.3    Roos, B.O.4
  • 122
    • 0003067046 scopus 로고
    • A CASPT2 study of the valence and lowest Rydberg electronic states of benzene and phenol
    • Lorentzon, J.; Malmqvist, P.-A.; Fülscher, M.; Roos, B. O. A CASPT2 study of the valence and lowest Rydberg electronic states of benzene and phenol. Theo. Chim. Acta 1995, 91, 91-108.
    • (1995) Theo. Chim. Acta , vol.91 , pp. 91-108
    • Lorentzon, J.1    Malmqvist, P.-A.2    Fülscher, M.3    Roos, B.O.4
  • 124
    • 0242490361 scopus 로고    scopus 로고
    • Theoretical characterization of the absorption spectra of phenanthrene and its radical cation
    • DOI 10.1007/s00214-003-0470-2
    • (124) González-Luque, R.; Serrano-Andrés, L.; Merchán, M.; Fülscher, M. P. Theoretical characterization of the absorption spectra of phenanthrene and its radical cation. Theor. Chem. Acc 2003, 110, 224-232. (Pubitemid 37420055)
    • (2003) Theoretical Chemistry Accounts , vol.110 , Issue.3 , pp. 224-232
    • Gonzalez-Luque, R.1    Serrano-Andres, L.2    Merchan, M.3    Fulscher, M.P.4
  • 126
    • 58149147286 scopus 로고    scopus 로고
    • Performance of the density functional theory/multireference configuration interaction method on electronic excitation of extended π-systems
    • Marian, C. M.; Gilka, N. Performance of the density functional theory/multireference configuration interaction method on electronic excitation of extended π-systems. J. Chem. Theory Comput. 2008, 4, 1501-1515.
    • (2008) J. Chem. Theory Comput. , vol.4 , pp. 1501-1515
    • Marian, C.M.1    Gilka, N.2
  • 129
    • 84912667198 scopus 로고
    • A symmetric group approach to the calculation of electronic correlation effects in molecules
    • Avery, J. S., Dahl, J. P., Hansen, A. E., Eds.; Reidel Publ. Co.: Dordrecht, Holland
    • Rettrup, S.; Bendazzoli, G. L.; Evangelisti, S.; Palmieri, P. A Symmetric Group Approach to the Calculation of Electronic Correlation Effects in Molecules. In Understanding Molecular Properties; Avery, J. S., Dahl, J. P., Hansen, A. E., Eds.; Reidel Publ. Co.: Dordrecht, Holland, 1987; pp 533-546.
    • (1987) Understanding Molecular Properties , pp. 533-546
    • Rettrup, S.1    Bendazzoli, G.L.2    Evangelisti, S.3    Palmieri, P.4
  • 132
    • 70350428381 scopus 로고    scopus 로고
    • Almost the experimental bond lengths since the reported experimental C-C bond length is 139.65 pm and the used bond length is 139.50 pm. The C-H bond length is 108.50 pm as experimentally measured
    • Almost the experimental bond lengths since the reported experimental C-C bond length is 139.65 pm and the used bond length is 139.50 pm. The C-H bond length is 108.50 pm as experimentally measured.
  • 133
    • 33947291604 scopus 로고
    • Selfconsistent-field studies of the electronic structures of cyclopropane and benzene
    • Stevens, R. M.; Switkes, E.; Laws, E. A.; Lipscomb, W. N. Selfconsistent-field studies of the electronic structures of cyclopropane and benzene. J. Am. Chem. Soc. 1971, 93, 2603-2609.
    • (1971) J. Am. Chem. Soc. , vol.93 , pp. 2603-2609
    • Stevens, R.M.1    Switkes, E.2    Laws, E.A.3    Lipscomb, W.N.4
  • 134
    • 0007721510 scopus 로고
    • Electronic spectrum and structure of azulene
    • Pariser, R. Electronic Spectrum and Structure of Azulene. J. Chem. Phys. 1956, 25, 1112-1116.
    • (1956) J. Chem. Phys. , vol.25 , pp. 1112-1116
    • Pariser, R.1
  • 135
    • 23944463888 scopus 로고    scopus 로고
    • Ab initio studies of the dipole moment and polarizability of azulene in its ground and excited singlet states
    • Hinchliffe, A.; Soscún, H. J. Ab initio studies of the dipole moment and polarizability of azulene in its ground and excited singlet states. Chem. Phys. Lett. 2005, 412, 365-368.
    • (2005) Chem. Phys. Lett. , vol.412 , pp. 365-368
    • Hinchliffe, A.1    Soscún, H.J.2
  • 136
    • 1142303882 scopus 로고    scopus 로고
    • CASSCF and CASPT2 studies on the structures, transition energies, and dipole moments of ground and excited states for azulene
    • Murakami, A.; Kobayashi, T.; Goldberg, A.; Nakamura, S. CASSCF and CASPT2 studies on the structures, transition energies, and dipole moments of ground and excited states for azulene. J. Chem. Phys. 2004, 120, 1245-1252.
    • (2004) J. Chem. Phys. , vol.120 , pp. 1245-1252
    • Murakami, A.1    Kobayashi, T.2    Goldberg, A.3    Nakamura, S.4
  • 137
    • 0012421585 scopus 로고    scopus 로고
    • Properties of the low-lying electronic states of phenanthrene: Exact PPP results
    • (137) Chakrabarti, A.; Ramasesha, S. Properties of the low-lying electronic states of phenanthrene: Exact PPP results, Int. J. Quantum Chem. 1996, 60, 381-391. (Pubitemid 126547093)
    • (1996) International Journal of Quantum Chemistry , vol.60 , Issue.1 , pp. 381-391
    • Chakrabarti, A.1    Ramasesha, S.2
  • 138
    • 21844434751 scopus 로고
    • A theoretical study of biphenylene in its ground and excited states
    • Rayez, J. C.; Dannenberg, J. J.; Kassab, E.; Evleth, E. M. A theoretical study of biphenylene in its ground and excited states. J. Mol. Struct. 1980, 68, 235-242.
    • (1980) J. Mol. Struct. , vol.68 , pp. 235-242
    • Rayez, J.C.1    Dannenberg, J.J.2    Kassab, E.3    Evleth, E.M.4
  • 139
    • 0000328092 scopus 로고
    • Picosecond spectroscopy of electronically excited singlet states in biphenylene
    • Elsaesser, T.; Lärmer, F.; Kaiser, W.; Dick, B.; Niemeyer, M.; Lüttke, W. Picosecond spectroscopy of electronically excited singlet states in biphenylene. Chem. Phys. 1988, 126, 405-416.
    • (1988) Chem. Phys. , vol.126 , pp. 405-416
    • Elsaesser, T.1    Lärmer, F.2    Kaiser, W.3    Dick, B.4    Niemeyer, M.5    Lüttke, W.6
  • 140
    • 0003131712 scopus 로고    scopus 로고
    • A theoretical study on the molecular structure of biphenylene in its first excited singlet and triplet states: Quantum chemical calculations on the structural changes of an antiaromatic molecule upon excitation
    • (140) Zimmermann, R. A theoretical study on the molecular structure of biphenylene in its first excited singlet and triplet states: quantum chemical calculations on the structural changes of an antiaromatic molecule upon, excitation. J. Mol. Struct. 1996, 377, 35-46. (Pubitemid 126686323)
    • (1996) Journal of Molecular Structure , vol.377 , Issue.1 , pp. 35-46
    • Zimmermann, R.1
  • 141
  • 142
    • 0001333522 scopus 로고
    • 0 fluorescence, delayed excimer fluorescence, and phosphorescence from biphenylene
    • 0 fluorescence, delayed excimer fluorescence, and phosphorescence from biphenylene. Chem. Phys. 1989, 132, 235-242.
    • (1989) Chem. Phys. , vol.132 , pp. 235-242
    • Hertzberg, J.1    Nickel, B.2
  • 143
    • 0002422612 scopus 로고
    • A refinement of the structure of biphenylene
    • Fawcett, J. K.; Trotter, J. A refinement of the structure of biphenylene. Acta Crystallogr. 1966, 20, 87-93.
    • (1966) Acta Crystallogr. , vol.20 , pp. 87-93
    • Fawcett, J.K.1    Trotter, J.2
  • 144
    • 0042106817 scopus 로고
    • Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions I. First row atoms
    • Widmark, P.-O.; Malmquist, P.-Å.; Roos, B. O. Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions I. First row atoms. Theo. Chim. Acta 1990, 77, 291-306.
    • (1990) Theo. Chim. Acta , vol.77 , pp. 291-306
    • Widmark, P.-O.1    Malmquist, P.-A.2    Roos, B.O.3
  • 145
    • 0038335103 scopus 로고
    • Spectral resemblances in azulene and naphthalene
    • Mann, D. E.; Piatt, J. R.; Klevens, H. B. Spectral Resemblances in Azulene and Naphthalene, J. Chem. Phys. 1949, 17, 481-484.
    • (1949) J. Chem. Phys. , vol.17 , pp. 481-484
    • Mann, D.E.1    Piatt, J.R.2    Klevens, H.B.3
  • 146
    • 0000956526 scopus 로고
    • Absorption. Spectra of Benzene and BenzeneD6 in the Vacuum
    • Wilkinson, P. G. Absorption. Spectra Of Benzene And BenzeneD6 In The Vacuum. Ultraviolet. Can. J. Phys. 1956, 34, 596-615.
    • (1956) Ultraviolet. Can. J. Phys. , vol.34 , pp. 596-615
    • Wilkinson, P.G.1
  • 147
    • 0042413707 scopus 로고
    • The absorption spectrum of diphenylene in the near-ultraviolet
    • Hochstrasser, R. M. The Absorption Spectrum of Diphenylene in the Near-Ultraviolet. Can. J. Chem. 1961, 39, 765-772.
    • (1961) Can. J. Chem. , vol.39 , pp. 765-772
    • Hochstrasser, R.M.1
  • 149
    • 0001713562 scopus 로고
    • Electron energyloss spectroscopy of naphthalene vapor
    • Huebner, R. H.; Mielczarek, S. R.; Kuyatt, C. E. Electron energyloss spectroscopy of naphthalene vapor. Chem. Phys. Lett. 1972, 16, 464-469.
    • (1972) Chem. Phys. Lett. , vol.16 , pp. 464-469
    • Huebner, R.H.1    Mielczarek, S.R.2    Kuyatt, C.E.3
  • 150
    • 0000987699 scopus 로고
    • Two-photon spectroscopy utilizing dye lasers
    • Bergman, A.; Jortner, J. Two-photon spectroscopy utilizing dye lasers. Chem. Phys. Lett. 1972, 15, 309-315.
    • (1972) Chem. Phys. Lett. , vol.15 , pp. 309-315
    • Bergman, A.1    Jortner, J.2
  • 151
    • 0000241318 scopus 로고
    • 1 spectra of naphthalene and anthracene
    • 1 spectra of naphthalene and anthracene. Chem. Phys. 1974, 3, 205-216.
    • (1974) Chem. Phys. , vol.3 , pp. 205-216
    • Bebelaar, D.1
  • 152
    • 0000903235 scopus 로고
    • The multiphoton ionization spectrum of benzene
    • Johnson, P. M. The multiphoton ionization spectrum of benzene. J. Chem. Phys. 1976, 64, 4143-4148.
    • (1976) J. Chem. Phys. , vol.64 , pp. 4143-4148
    • Johnson, P.M.1
  • 153
    • 0000330942 scopus 로고
    • Two-photon spectroscopy of the lowlying singlet states of naphthalene and acenaphthene
    • Dick, B.; Hohlneicher, G. Two-photon spectroscopy of the lowlying singlet states of naphthalene and acenaphthene. Chem. Phys. Lett. 1981, 84, 471-478.
    • (1981) Chem. Phys. Lett. , vol.84 , pp. 471-478
    • Dick, B.1    Hohlneicher, G.2
  • 154
    • 0001599750 scopus 로고
    • Electronic spectra of jet-cooled azulene
    • Fujii, M.; Ebata, T.; Mikami, N.; Ito, M. Electronic spectra of jet-cooled azulene. Chem. Phys. 1983, 77, 191-200.
    • (1983) Chem. Phys. , vol.77 , pp. 191-200
    • Fujii, M.1    Ebata, T.2    Mikami, N.3    Ito, M.4
  • 155
    • 0000291127 scopus 로고
    • The discovery of a 3p Rydberg state in benzene by three-photon resonant multiphoton ionization spectroscopy
    • Johnson, P. M.; Korenowski, G. M. The discovery of a 3p Rydberg state in benzene by three-photon resonant multiphoton ionization spectroscopy. Chem. Phys. Lett. 1983, 97, 53-56.
    • (1983) Chem. Phys. Lett. , vol.97 , pp. 53-56
    • Johnson, P.M.1    Korenowski, G.M.2
  • 158
    • 0000942722 scopus 로고
    • Higher excited states of benzene: Symmetry assignments of six gerade Rydberg series by four-photon absorption, spectroscopy
    • Grubb, S. G.; Otis, C. E.; Whetten, R. L.; Grant, E. R.; Albrecht, A. C. Higher excited states of benzene: Symmetry assignments of six gerade Rydberg series by four-photon absorption, spectroscopy. J. Chem. Phys. 1985, 82, 1135-1146.
    • (1985) J. Chem. Phys. , vol.82 , pp. 1135-1146
    • Grubb, S.G.1    Otis, C.E.2    Whetten, R.L.3    Grant, E.R.4    Albrecht, A.C.5
  • 159
    • 0001195705 scopus 로고
    • Electronenergy-loss spectroscopy of solid phenanthrene and biphenylene: Search for the low-lying triplet states
    • Swiderek, P.; Michaud, M.; Hohlneicher, G.; Sanche, L. Electronenergy-loss spectroscopy of solid phenanthrene and biphenylene: Search for the low-lying triplet states. Chem. Phys. 1991, 178, 289-294.
    • (1991) Chem. Phys. , vol.178 , pp. 289-294
    • Swiderek, P.1    Michaud, M.2    Hohlneicher, G.3    Sanche, L.4
  • 160
    • 0001244456 scopus 로고
    • Direct absorption spectra of jet-cooled benzene in 130-260 nm
    • Hiraya, A.; Shobatake, K. Direct absorption spectra of jet-cooled benzene in 130-260 nm. J. Chem. Phys. 1991, 94-, 7700-7706.
    • (1991) J. Chem. Phys. , vol.94 , pp. 7700-7706
    • Hiraya, A.1    Shobatake, K.2
  • 161
  • 162
    • 0038400075 scopus 로고    scopus 로고
    • n Absorption of Azulene: Femtosecond transient spectra and excited state calculations
    • n Absorption of Azulene: Femtosecond Transient Spectra and Excited State Calculations. J. Phys. Chem. A 2003, 107, 1689-1696.
    • (2003) J. Phys. Chem. A , vol.107 , pp. 1689-1696
    • Foggi, P.1    Neuwahl, F.V.R.2    Moroni, L.3    Salvi, P.R.4
  • 163
    • 36849141854 scopus 로고
    • Classification of spectra of cata-condensed hydrocarbons
    • Piatt, J. R. Classification of Spectra of Cata-Condensed Hydrocarbons, J. Chem. Phys. 1949, 17, 484-495.
    • (1949) J. Chem. Phys. , vol.17 , pp. 484-495
    • Piatt, J.R.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.