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

Journal of Physical Chemistry A

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

  Fakten, Heidi H ^a   Falster Hansen, Kasper R ^a   Bak, Keid L ^b   Rettrup, Sten ^a   Sauer, Stephan P A ^a  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

^b Ingeniørhøjskolen i Aarhus   (Denmark)

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;

BENZENE; EXCITATION ENERGY; ORGANIC COMPOUNDS; POLYCYCLIC AROMATIC HYDROCARBONS; RYDBERG STATES; SULFUR COMPOUNDS;

AROMATIC HYDROCARBONS;

EID: 70350381522     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9037123     Document Type: Article

References (163)

1. Linderberg, J.; Öhrn, Y. Propagators in Quantum Chemistry; Academic Press: London, 1973.
2. Jørgensen, P.; Simons, J. Second Quantization-Based Methods in Quantum Chemistry; Academic Press: New York, 1981.
3. 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.
4. Rowe, D. J. Equations-of-Motion Method and the Extended Shell Model. Rev. Mod. Phys. 1968, 40, 153-166.
5. Dalgaard, E. Time-dependent multiconfigurational Hartree-Fock theory, J. Chem. Phys. 1980, 72, 816-823.
6. Olsen, J.; Jørgensen, P. Linear and nonlinear response functions for an exact state and for an MCSCF state, ¿¿hem. Phys. 1985, 82, 3235-3264.
7. 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.
8. (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)
9. 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.
10. 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.
11. 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.
12. 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.
13. (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)
14. +. J. Chem. Phys. 1986, 85, 2112-2118.
15. Geeitsen, J.; Eriksen, S.; Oddershede, J. Some aspects of the coupled cluster based polarization propagator method. Adv. Quantum Chem. 1991, 22, 167-209.
16. 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.
17. 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.
18. Monkhorst, H. J. Calculation of Properties with the CoupledCluster Method. Int. J. Quantum Chem. Symp. 1977, 11, 421-432.
19. 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.
20. 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.
21. 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.
22. Koch, H.; Jørgensen, P. Coupled cluster response function. ¿¿hem. Phys. 1990, 93, 3333-3344.
23. 2O. J. Chem. Phys. 1990, 93, 3345-3350.
24. 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.
25. 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.
26. Christiansen, O.; Koch, H.; Jørgensen, P. The second-order approximate coupled cluster singles and doubles model CC2. Chem. Phys. Lett. 1995, 243, 409-418.
27. Christiansen, O.; Koch, H.; Jørgensen, P. Response functions in the CC3 iterative triple excitation model. J. Chem. Phys. 1995, 103, 7429-7441.
28. (28) Koch, H.; Christiansen, O.; Jørgensen, P.; Sanchez de Merás, A. M.; Helgaker, T. The CC3 model: An iterative coupled cluster approach including connected triples, J. Chem. Phys. 1997, 106, 1808-1818. (Pubitemid 127627098)
29. Hald, K.; Hättig, C.; Yeager, D. L.; Jørgensen, P. Linear response CC2 triplet excitation energies. Chem. Phys. Lett. 2000, 328, 291-301.
30. (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)
31. 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.
32. 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.
33. (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)
34. Sekino, H.; Bartlett, R. J. A linear response, coupled-cluster theory for excitation energy, J. Quantum Chem. Symp. 1984, 18, 255.
35. 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.
36. 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.
37. 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.
38. Piecuch, P.; Bartlett, R. J. EOMXCC: A new coupled-cluster method for electronic excited states. Adv. Quantum Chem. 1999, 34, 295-380.
39. +: a comparison of the EOMCCSDt and full EOMCCSDT results. Chem. Phys. Lett. 2001, 347, 237-246.
40. (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)
41. 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.
42. Hirata, S. Higher-order equation-of-motion coupled-cluster methods, J. Chem. Phys. 2004, 121, 51-59.
43. (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)
44. 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.
45. Bartlett, R. J.; Musial, M. Coupled-Cluster theory in quantum chemistry. Rev. Mod. Phys. 2007, 79, 291-352.
46. 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.
47. Emrich, K. An Extension of the Coupled Cluster Formalism to Excited States (I). Nucl. Phys. A 1981, 351, 379-396.
48. (48) Christiansen, O. Coupled cluster theory with emphasis on selected new developments. Theor. Chem. Acc 2006, 116, 106-123. (Pubitemid 44334757)
49. 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.
50. 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.
51. 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.
52. Watts, J. D.; Bartlett, R. J. Economical triple excitation equationof-motion coupled-cluster methods for excitation energies. Chem. Phys. Lett. 1995, 233, 81-87.
53. 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.
54. 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.
55. (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)
56. 2 in full configuration, interaction and coupled cluster theory. Chem. Phys. Lett. 1996, 256, 185-194.
57. (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)
58. (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)
59. 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.
60. (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)
61. 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.
62. (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)
63. 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.
64. 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.
65. 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.
66. 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.
67. (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)
68. Hättig, C. Geometry optimizations with the coupled-cluster model CC2 using the resolution-of-the-identity approximation. J. Chem. Phys. 2003, 118, 7751-7761.
69. 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.
70. Hättig, C. Structure optimizations for excited states with correlated second-order methods: CC2 and ADC(2). Adv. Quantum Chem. 2005, 50, 37-60.
71. Sauer, S. P. A.; Oddershede, J. Correlated Polarization Propagator Calculations of Static Dipole Polarizabilities. Int. J. Quantum Chem. 1994, 50, 317-332.
72. 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.
73. Packer, M. J.; Sauer, S. P. A.; Oddershede, J. Con-elated dipole oscillator sum rules, J. Chem. Phys. 1994, 100, 8969-8975.
74. Sauer, S. P. A.; Paidarová, I. Correlated linear response calculations of the C6 dispersion coefficients of hydrogen halides. Comput. Lett. 2007, 3, 399-421.
75. 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.
76. 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.
77. +. J. Phys. Chem. 1994, 98, 8617-8621.
78. 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.
79. 4: A Comparison of Correlated Ab Initio Methods. Adv. Quantum Chem. 2005, 48, 468-490.
80. 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.
81. 4. J. Chem. Phys. 2000, 113, 3121-3129.
82. 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.
83. 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.
84. 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.
85. 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.
86. 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.
87. 2O in a double-zeta basis. Chem. Phys. Lett. 1984, 105, 363-369.
88. Bruna, P. J.; Peyerimhoff, S. D. Excited-State Potentials. In Ab Initio Methods in Quantum Chemistry I. Advances in Chemical Physics; Lawley, K. P., Ed.; John Wiley & Sons Ltd.: Chichester, U.K., 1987; pp 1-97.
89. 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.
90. 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.
91. Palmieri, P.; Tarroni, R.; Rettrup, S. Hartree-Fock Operators to Improve Virtual Orbitals and Configuration Interaction Energies, J. Chem. Phys. 1994, 100, 5849-5856.
92. 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.
93. Oddershede, J.; Jørgensen, P.; Beebe, N. H. F. Analysis of excitation energies and transition moments, J. Phys. B 1978, 11, 1-15.
94. Swanstrøm, P.; Jørensen, P. An open shell polarization propagator: Doublet-doublet transitions, J. Chem. Phys. 1979, 71, 4652-4660.
95. 2. J. Chem. Phys. 1985, 83, 1702-1708.
96. Oddershede, J.; Grüner, N. E.; Diercksen, G. H. F. Comparison between, equation, of motion and polarization propagator calculations. Chem. Phys. 1985, 97, 303-310.
97. 3. J. Chem. Phys. 1986, 84, 354-360.
98. Scuseria, G. E.; Geertsen, J.; Oddershede, J. Electronic spectra and response properties of BH and A1H. J. Chem. Phys. 1989, 90, 2338-2343.
99. 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.
100. 2. J. Chem. Phys. 2000, 112, 3671-3679.
101. (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)
102. Cronstrand, P.; Christiansen, O.; Norman, P.; Ågren, H. Theoretical calculations of excited state absorption. Phvs. Chem. Chem. Phys. 2000, 2, 5357-5363.
103. 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.
104. Christiansen, O.; Jørgensen, P. The Electronic Spectrum, of Furan. J. Am. Chem. Soc. 1998, 120, 3423-3430.
105. Christiansen, O.; Gauss, J.; Stanton, J. F.; Jørgensen, P. The electronic spectrum, of pyrrole, J. Chem. Phys. 1999, 111, 525-537.
106. (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)
107. (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)
108. Cronstrand, P.; Christiansen, O.; Norman., P.; Ågren, H. Ab initio modeling of excited state absorption of polyenes. Phys. Chem. Chem. Phys. 2001, 3, 2567-2575.
109. (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)
110. (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)
111. (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)
112. 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.
113. 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.
114. 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.
115. 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.
116. 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.
117. 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.
118. (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)
119. (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)
120. 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.
121. (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)
122. 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.
123. (123) Beck, M. E.; Rebentisch, R.; Hohlneicher, G.; Fülscher, M. P.; Serrano-Andrés, L.; Roos, B. O. Vertical and adiabatic electronic excitations in biphenylene: A theoretical study. J. Chem. Phys. 1997, 107, 9464-9474. (Pubitemid 127611675)
124. (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)
125. * excited states of polyacenes: anthracene and naphtacene. Theor. Chem. Acc. 1999, 102, 49-64.
126. 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.
127. Dalton, a molecular electronic structure program, release 2.0, 2005; http://www.kjemi.uio.no/software/dalton/dalton.htmi.
128. 2u Transition, of Benzene, J. Chem. Phys. 1986, 85, 2105-2111.
129. 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.
130. Guldberg, A.; Rettrup, S.; Bendazzoli, G. L.; Palmieri, P. A New Symmetric Group Programme for Direct Configuration Interaction Studies in Molecules, Int J. Quantum Chem., Quantum Chem. Symp. 1987, 21, 513-521.
131. 2II Two-Photon Transition of the OH Radical, J. Chem. Phys. 1989, 91, 5518-5527.
132. 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. 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.
134. Pariser, R. Electronic Spectrum and Structure of Azulene. J. Chem. Phys. 1956, 25, 1112-1116.
135. 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.
136. 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.
137. (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)
138. 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.
139. 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.
140. (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)
141. (141) Kautz, I.; Koch, T.; Maisch, K.; Hohlneicher, G. Ground state vibrations of biphenylene: experiment and theory. J. Mol. Struct. (Theochem) 1997, 417, 223-236. (Pubitemid 127412917)
142. 0 fluorescence, delayed excimer fluorescence, and phosphorescence from biphenylene. Chem. Phys. 1989, 132, 235-242.
143. Fawcett, J. K.; Trotter, J. A refinement of the structure of biphenylene. Acta Crystallogr. 1966, 20, 87-93.
144. 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.
145. Mann, D. E.; Piatt, J. R.; Klevens, H. B. Spectral Resemblances in Azulene and Naphthalene, J. Chem. Phys. 1949, 17, 481-484.
146. Wilkinson, P. G. Absorption. Spectra Of Benzene And BenzeneD6 In The Vacuum. Ultraviolet. Can. J. Phys. 1956, 34, 596-615.
147. Hochstrasser, R. M. The Absorption Spectrum of Diphenylene in the Near-Ultraviolet. Can. J. Chem. 1961, 39, 765-772.
148. Inoue, H.; Hoshi, T.; Masamoto, T.; Shiraishi, J.; Tanizaki, Y. Dichroic Spectra of Anthracene, Acridine and Phenazine in Stretched PVA Sheets. Ber. Bunsen-Ges. Phys. Chem. 1971, 75, 441.
149. Huebner, R. H.; Mielczarek, S. R.; Kuyatt, C. E. Electron energyloss spectroscopy of naphthalene vapor. Chem. Phys. Lett. 1972, 16, 464-469.
150. Bergman, A.; Jortner, J. Two-photon spectroscopy utilizing dye lasers. Chem. Phys. Lett. 1972, 15, 309-315.
151. 1 spectra of naphthalene and anthracene. Chem. Phys. 1974, 3, 205-216.
152. Johnson, P. M. The multiphoton ionization spectrum of benzene. J. Chem. Phys. 1976, 64, 4143-4148.
153. Dick, B.; Hohlneicher, G. Two-photon spectroscopy of the lowlying singlet states of naphthalene and acenaphthene. Chem. Phys. Lett. 1981, 84, 471-478.
154. Fujii, M.; Ebata, T.; Mikami, N.; Ito, M. Electronic spectra of jet-cooled azulene. Chem. Phys. 1983, 77, 191-200.
155. 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.
156. -1. Chem. Phys. Lett. 1983, 97, 324-330.
157. 2g valence state. J. Chem. Phys. 1983, 79, 2626-2640.
158. 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.
159. 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.
160. Hiraya, A.; Shobatake, K. Direct absorption spectra of jet-cooled benzene in 130-260 nm. J. Chem. Phys. 1991, 94-, 7700-7706.
161. Rubio, M.; Manuela Merchán, M.; Ortí, E.; Roos, B. O. A theoretical study of the electronic spectrum, of biphenyl. Chem. Phys. Lett. 1995, 234, 373-381.
162. n Absorption of Azulene: Femtosecond Transient Spectra and Excited State Calculations. J. Phys. Chem. A 2003, 107, 1689-1696.
163. Piatt, J. R. Classification of Spectra of Cata-Condensed Hydrocarbons, J. Chem. Phys. 1949, 17, 484-495.