메뉴 건너뛰기




Volumn 5, Issue 2, 2014, Pages 322-328

Configuration interaction-corrected tamm-dancoff approximation: A time-dependent density functional method with the correct dimensionality of conical intersections

Author keywords

configuration interaction corrected; Kohn Sham; linear response; Tamm Dancoff; time dependent density functional theory

Indexed keywords

CONFIGURATION INTERACTION-CORRECTED; KOHN SHAMS; LINEAR RESPONSE; TAMM-DANCOFF; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

EID: 84892735080     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz402549p     Document Type: Article
Times cited : (54)

References (42)
  • 2
    • 0001157659 scopus 로고
    • Time-Dependent Density-Functional Response Theory for Molecules
    • Chong, D. P. World Scientific: Singapore
    • Casida, M. E. Time-Dependent Density-Functional Response Theory for Molecules. In Recent Advances in Density Functional Methods, Part I; Chong, D. P., Ed.; World Scientific: Singapore, 1995; pp 155-193.
    • (1995) Recent Advances in Density Functional Methods, Part i , pp. 155-193
    • Casida, M.E.1
  • 3
    • 0012965740 scopus 로고
    • Time-Dependent Variation-Perturbation Method for Many-Electron Systems
    • Karplus, M.; Kolker, H. J. Time-Dependent Variation-Perturbation Method for Many-Electron Systems J. Chem. Phys. 1963, 39, 2997-3000
    • (1963) J. Chem. Phys. , vol.39 , pp. 2997-3000
    • Karplus, M.1    Kolker, H.J.2
  • 4
    • 36149024056 scopus 로고
    • Time-Dependent Hartree - Fock Theory for Molecules
    • McLachlan, A. D.; Ball, M. A. Time-Dependent Hartree-Fock Theory for Molecules Rev. Mod. Phys. 1964, 36, 844-855
    • (1964) Rev. Mod. Phys. , vol.36 , pp. 844-855
    • McLachlan, A.D.1    Ball, M.A.2
  • 5
    • 0001754266 scopus 로고
    • Relativistic Interaction of Elementary Particles
    • Tamm, I. Relativistic Interaction of Elementary Particles J. Phys. (Moscow) 1945, 9, 449-460
    • (1945) J. Phys. (Moscow) , vol.9 , pp. 449-460
    • Tamm, I.1
  • 6
    • 33845956253 scopus 로고
    • Non-adiabatic Meson Theory of Nuclear Forces
    • Dancoff, S. M. Non-adiabatic Meson Theory of Nuclear Forces Phys. Rev. 1950, 78, 382-385
    • (1950) Phys. Rev. , vol.78 , pp. 382-385
    • Dancoff, S.M.1
  • 7
    • 0001260561 scopus 로고    scopus 로고
    • Time-Dependent Density Functional Theory within the Tamm-Dancoff Approximation
    • Hirata, S.; Head-Gordon, M. Time-Dependent Density Functional Theory within the Tamm-Dancoff Approximation Chem. Phys. Lett. 1999, 314, 291-299
    • (1999) Chem. Phys. Lett. , vol.314 , pp. 291-299
    • Hirata, S.1    Head-Gordon, M.2
  • 9
    • 36849104728 scopus 로고
    • Nonempirical Calculations on Excited States: The Ethylene Molecule
    • Dunning, T. H.; McKoy, V. Nonempirical Calculations on Excited States: The Ethylene Molecule J. Chem. Phys. 1967, 47, 1735-1747
    • (1967) J. Chem. Phys. , vol.47 , pp. 1735-1747
    • Dunning, T.H.1    McKoy, V.2
  • 11
    • 84859895842 scopus 로고    scopus 로고
    • Progress in Time-Dependent Density-Functional Theory
    • Casida, M. E.; Huix-Rotllant, M. Progress in Time-Dependent Density-Functional Theory Annu. Rev. Phys. Chem. 2012, 63, 287-323
    • (2012) Annu. Rev. Phys. Chem. , vol.63 , pp. 287-323
    • Casida, M.E.1    Huix-Rotllant, M.2
  • 12
    • 84872014575 scopus 로고    scopus 로고
    • Performance of Recent and High-Performance Approximate Density Functionals for Time-Dependent Density Functional Theory Calculations of Valence and Rydberg Electronic Transition Energies
    • Isegawa, M.; Peverati, R.; Truhlar, D. G. Performance of Recent and High-Performance Approximate Density Functionals for Time-Dependent Density Functional Theory Calculations of Valence and Rydberg Electronic Transition Energies J. Chem. Phys. 2012, 137, 244104
    • (2012) J. Chem. Phys. , vol.137 , pp. 244104
    • Isegawa, M.1    Peverati, R.2    Truhlar, D.G.3
  • 14
    • 84855650419 scopus 로고    scopus 로고
    • Progress and Challenges in the Calculation of Electronic Excited States
    • González, L.; Escudero, D.; Serrano-Andrés, L. Progress and Challenges in the Calculation of Electronic Excited States ChemPhysChem 2012, 13, 28-51
    • (2012) ChemPhysChem , vol.13 , pp. 28-51
    • González, L.1    Escudero, D.2    Serrano-Andrés, L.3
  • 15
    • 0001383194 scopus 로고
    • The Intersection of Potential Energy Surfaces in Polyatomic Molecules
    • Longuet-Higgins, H. C. The Intersection of Potential Energy Surfaces in Polyatomic Molecules Proc. R. Soc. London, Ser. A 1975, 344, 147-156
    • (1975) Proc. R. Soc. London, Ser. A , vol.344 , pp. 147-156
    • Longuet-Higgins, H.C.1
  • 16
    • 36749110793 scopus 로고
    • The "noncrossing" Rule for Electronic Potential Energy Surfaces: The Role of Time-Reversal Invariance
    • Mead, C. A. The "Noncrossing" Rule for Electronic Potential Energy Surfaces: The Role of Time-Reversal Invariance J. Chem. Phys. 1979, 70, 2276-2283
    • (1979) J. Chem. Phys. , vol.70 , pp. 2276-2283
    • Mead, C.A.1
  • 18
    • 33645774356 scopus 로고    scopus 로고
    • Conical Intersections and Double Excitations in Time-Dependent Density Functional Theory
    • Levine, B. G.; Ko, C.; Quenneville, J.; Martínez, T. J. Conical Intersections and Double Excitations in Time-Dependent Density Functional Theory Mol. Phys. 2006, 104, 1039-1051
    • (2006) Mol. Phys. , vol.104 , pp. 1039-1051
    • Levine, B.G.1    Ko, C.2    Quenneville, J.3    Martínez, T.J.4
  • 19
    • 36048994257 scopus 로고    scopus 로고
    • Troubleshooting Time-Dependent Density-Functional Theory for Photochemical Applications: Oxirane
    • Cordova, F.; Doriol, L. J.; Ipatov, A.; Casida, M. E.; Filippi, C.; Vela, A. Troubleshooting Time-Dependent Density-Functional Theory for Photochemical Applications: Oxirane J. Chem. Phys. 2007, 127, 164111
    • (2007) J. Chem. Phys. , vol.127 , pp. 164111
    • Cordova, F.1    Doriol, L.J.2    Ipatov, A.3    Casida, M.E.4    Filippi, C.5    Vela, A.6
  • 20
    • 52949099100 scopus 로고    scopus 로고
    • Mixed Time-Dependent Density-Functional Theory/Classical Surface Hopping Study of Oxirane Photochemistry
    • Tapavicza, E.; Tavernelli, I.; Rothlisberger, U.; Filippi, C.; Casida, M. E. Mixed Time-Dependent Density-Functional Theory/Classical Surface Hopping Study of Oxirane Photochemistry J. Chem. Phys. 2008, 129, 124108
    • (2008) J. Chem. Phys. , vol.129 , pp. 124108
    • Tapavicza, E.1    Tavernelli, I.2    Rothlisberger, U.3    Filippi, C.4    Casida, M.E.5
  • 21
    • 77957891684 scopus 로고    scopus 로고
    • Assessment of Noncollinear Spin-Flip Tamm-Dancoff Approximation. Time-Dependent Density-Functional Theory for the Photochemical Ring-Opening of Oxirane
    • Miquel Huix-Rotllant, M.; Natarajan, B.; Ipatov, A.; Wawire, C. M.; Deutsch, T.; Casida, M. E. Assessment of Noncollinear Spin-Flip Tamm-Dancoff Approximation. Time-Dependent Density-Functional Theory for the Photochemical Ring-Opening of Oxirane Phys. Chem. Chem. Phys. 2010, 12, 12811-12825
    • (2010) Phys. Chem. Chem. Phys. , vol.12 , pp. 12811-12825
    • Miquel Huix-Rotllant, M.1    Natarajan, B.2    Ipatov, A.3    Wawire, C.M.4    Deutsch, T.5    Casida, M.E.6
  • 22
    • 77955747168 scopus 로고    scopus 로고
    • Conical Intersections Using Constrained Density Functional Theory-Configuration Interaction
    • Kadik, B.; Van Voorhis, T. Conical Intersections Using Constrained Density Functional Theory-Configuration Interaction J. Chem. Phys. 2010, 133, 061102
    • (2010) J. Chem. Phys. , vol.133 , pp. 061102
    • Kadik, B.1    Van Voorhis, T.2
  • 24
    • 28544448728 scopus 로고    scopus 로고
    • Single-Reference Ab Initio Methods for the Calculation of Excited States of Large Molecules
    • Dreuw, A.; Head-Gordon, M. Single-Reference Ab Initio Methods for the Calculation of Excited States of Large Molecules Chem. Rev. 2005, 105, 4009-4037
    • (2005) Chem. Rev. , vol.105 , pp. 4009-4037
    • Dreuw, A.1    Head-Gordon, M.2
  • 25
    • 0037444645 scopus 로고    scopus 로고
    • The Spin-Flip Approach within Time-Dependent Density Functional Theory: Theory and Applications to Diradicals
    • Shao, Y.; Head-Gordon, M.; Krylov, A. I. The Spin-Flip Approach within Time-Dependent Density Functional Theory: Theory and Applications to Diradicals J. Chem. Phys. 2003, 118, 4807-4818
    • (2003) J. Chem. Phys. , vol.118 , pp. 4807-4818
    • Shao, Y.1    Head-Gordon, M.2    Krylov, A.I.3
  • 26
    • 70449575804 scopus 로고    scopus 로고
    • Optimizing Conical Intersections by Spin-Flip Density Functional Theory: Application to Ethylene
    • Minezawa, N.; Gordon, M. S. Optimizing Conical Intersections by Spin-Flip Density Functional Theory: Application to Ethylene J. Phys. Chem. A 2009, 113, 12749-12753
    • (2009) J. Phys. Chem. A , vol.113 , pp. 12749-12753
    • Minezawa, N.1    Gordon, M.S.2
  • 27
    • 84876151109 scopus 로고    scopus 로고
    • Valence Excitation Energies of Alkenes, Carbonyl Compounds, and Azabenzenes by Time-Dependent Density Functional Theory: Linear Response of the Ground State Compared to Collinear and Noncollinear Spin-Flip TDDFT with the Tamm-Dancoff Approximation
    • Isegawa, M.; Truhlar, D. G. Valence Excitation Energies of Alkenes, Carbonyl Compounds, and Azabenzenes by Time-Dependent Density Functional Theory: Linear Response of the Ground State Compared to Collinear and Noncollinear Spin-Flip TDDFT with the Tamm-Dancoff Approximation J. Chem. Phys. 2013, 138, 134111
    • (2013) J. Chem. Phys. , vol.138 , pp. 134111
    • Isegawa, M.1    Truhlar, D.G.2
  • 28
    • 84872701037 scopus 로고    scopus 로고
    • Combined Self-Consistent-Field and Spin-Flip Tamm-Dancoff Density Functional Approach to Potential Energy Surfaces for Photochemistry
    • Xu, X.; Gozem, S.; Olivucci, M.; Truhlar, D. G. Combined Self-Consistent-Field and Spin-Flip Tamm-Dancoff Density Functional Approach to Potential Energy Surfaces for Photochemistry J. Phys. Chem. Lett. 2013, 4, 253-258
    • (2013) J. Phys. Chem. Lett. , vol.4 , pp. 253-258
    • Xu, X.1    Gozem, S.2    Olivucci, M.3    Truhlar, D.G.4
  • 30
    • 84885102778 scopus 로고    scopus 로고
    • Advances in Electronic Structure Theory: GAMESS a Decade Later
    • Dykstra, C. E. Frenking, G. Kim, K. S. Scuseria, G. E. Elsevier: Amsterdam, The Netherlands
    • Gordon, M. S.; Schmidt, M. W. Advances in Electronic Structure Theory: GAMESS a Decade Later. In Theory and Applications of Computational Chemistry: The First Forty Years; Dykstra, C. E.; Frenking, G.; Kim, K. S.; Scuseria, G. E., Eds.; Elsevier: Amsterdam, The Netherlands, 2005; pp 1167-1189.
    • (2005) Theory and Applications of Computational Chemistry: The First Forty Years , pp. 1167-1189
    • Gordon, M.S.1    Schmidt, M.W.2
  • 31
    • 34547853461 scopus 로고    scopus 로고
    • Direct Calculation of Coupled Diabatic Potential-Energy Surfaces for Ammonia and Mapping of a Four-Dimensional Conical Intersection Seam
    • Nangia, S.; Truhlar, D. G. Direct Calculation of Coupled Diabatic Potential-Energy Surfaces for Ammonia and Mapping of a Four-Dimensional Conical Intersection Seam J. Chem. Phys. 2006, 124, 124309
    • (2006) J. Chem. Phys. , vol.124 , pp. 124309
    • Nangia, S.1    Truhlar, D.G.2
  • 32
    • 34547475542 scopus 로고    scopus 로고
    • Improved Direct Diabatization and Coupled Potential Energy Surfaces for the Photodissociation of Ammonia
    • Li, Z.; Valero, R.; Truhlar, D. Improved Direct Diabatization and Coupled Potential Energy Surfaces for the Photodissociation of Ammonia Theor. Chem. Acc. 2007, 118, 9-24
    • (2007) Theor. Chem. Acc. , vol.118 , pp. 9-24
    • Li, Z.1    Valero, R.2    Truhlar, D.3
  • 33
    • 43049141516 scopus 로고    scopus 로고
    • The M06 Suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Excited States, and Transition Elements: Two New Functionals and Systematic Testing of Four M06-Class Functionals and 12 Other Functionals
    • Zhao, Y.; Truhlar, D. G. The M06 Suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Excited States, and Transition Elements: Two New Functionals and Systematic Testing of Four M06-Class Functionals and 12 Other Functionals Theor. Chem. Acc. 2008, 120, 215-241
    • (2008) Theor. Chem. Acc. , vol.120 , pp. 215-241
    • Zhao, Y.1    Truhlar, D.G.2
  • 34
    • 40549127108 scopus 로고    scopus 로고
    • Density Functionals with Broad Applicability in Chemistry
    • Zhao, Y.; Truhlar, D. G. Density Functionals with Broad Applicability in Chemistry Acc. Chem. Res. 2008, 41, 157-167
    • (2008) Acc. Chem. Res. , vol.41 , pp. 157-167
    • Zhao, Y.1    Truhlar, D.G.2
  • 35
    • 0347170005 scopus 로고
    • Self-Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian-Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
    • Hehre, W. J.; Ditchfield, R.; Pople, J. A. Self-Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian-Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules J. Chem. Phys. 1972, 56, 2257-2261
    • (1972) J. Chem. Phys. , vol.56 , pp. 2257-2261
    • Hehre, W.J.1    Ditchfield, R.2    Pople, J.A.3
  • 36
    • 33748545144 scopus 로고
    • The Influence of Polarization Functions on Molecular Orbital Hydrogenation Energies
    • Hariharan, P. C.; Pople, J. A. The Influence of Polarization Functions on Molecular Orbital Hydrogenation Energies Theor. Chim. Acta 1973, 28, 213-222
    • (1973) Theor. Chim. Acta , vol.28 , pp. 213-222
    • Hariharan, P.C.1    Pople, J.A.2
  • 37
    • 84986468715 scopus 로고
    • Efficient Diffuse Function-Augmented Basis Sets for Anion Calculations. III. The 3-21+G Basis Set for First-Row Elements, Li-F
    • Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R. Efficient Diffuse Function-Augmented Basis Sets for Anion Calculations. III. The 3-21+G Basis Set for First-Row Elements, Li-F J. Comput. Chem. 1983, 4, 294-301
    • (1983) J. Comput. Chem. , vol.4 , pp. 294-301
    • Clark, T.1    Chandrasekhar, J.2    Spitznagel, G.W.3    Schleyer V. P, R.4
  • 38
    • 84869024856 scopus 로고    scopus 로고
    • Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model
    • Gozem, S.; Huntress, M.; Schapiro, I.; Lindh, R.; Granovsky, A. A.; Angeli, C.; Olivucci, M. Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model J. Chem. Theory Comput. 2012, 8, 4069-4080
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 4069-4080
    • Gozem, S.1    Huntress, M.2    Schapiro, I.3    Lindh, R.4    Granovsky, A.A.5    Angeli, C.6    Olivucci, M.7
  • 39
    • 33646464890 scopus 로고    scopus 로고
    • Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
    • Zhao, Y.; Schultz, N. E.; Truhlar, D. G. Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions J. Chem. Theory Comput. 2006, 2, 364-382
    • (2006) J. Chem. Theory Comput. , vol.2 , pp. 364-382
    • Zhao, Y.1    Schultz, N.E.2    Truhlar, D.G.3
  • 41
    • 1942503171 scopus 로고    scopus 로고
    • Double Excitations within Time-Dependent Density Functional Theory Linear Response
    • Maitra, N. T.; Zhang, F.; Cave, R. J.; Burke, K. Double Excitations within Time-Dependent Density Functional Theory Linear Response J. Chem. Phys. 2004, 120, 5932-5937
    • (2004) J. Chem. Phys. , vol.120 , pp. 5932-5937
    • Maitra, N.T.1    Zhang, F.2    Cave, R.J.3    Burke, K.4
  • 42
    • 82255191883 scopus 로고    scopus 로고
    • Assessment of Dressed Time-Dependent Density-Functional Theory for the Low-Lying Valence States of 28 Organic Chromophores
    • Huix-Rotllant, M.; Ipatov, A.; Rubio, A.; Casida, M. E. Assessment of Dressed Time-Dependent Density-Functional Theory for the Low-Lying Valence States of 28 Organic Chromophores Chem. Phys. 2011, 391, 120-129
    • (2011) Chem. Phys. , vol.391 , pp. 120-129
    • Huix-Rotllant, M.1    Ipatov, A.2    Rubio, A.3    Casida, M.E.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.