-
1
-
-
36849099976
-
On the correlation problem in atomic and molecular systems. Calculation of wavefunction components in Ursell-type expansion using quantum field theoretical methods
-
Cizek J. On the correlation problem in atomic and molecular systems. Calculation of wavefunction components in Ursell-type expansion using quantum field theoretical methods. J Chem Phys 1966, 45:4256-4266.
-
(1966)
J Chem Phys
, vol.45
, pp. 4256-4266
-
-
Cizek, J.1
-
2
-
-
0002334650
-
Correlation problems in atomic and molecular systems. IV. Extended coupled pair many-electron theory and its application to the BH3 molecule
-
Paldus J, Shavitt I, Cizek J. Correlation problems in atomic and molecular systems. IV. Extended coupled pair many-electron theory and its application to the BH3 molecule. Phys Rev A 1972, 5:50-57.
-
(1972)
Phys Rev A
, vol.5
, pp. 50-57
-
-
Paldus, J.1
Shavitt, I.2
Cizek, J.3
-
3
-
-
0000533004
-
Coupled cluster approach to molecular structure and spectra-a step toward predictive quantum chemistry
-
Bartlett RJ. Coupled cluster approach to molecular structure and spectra-a step toward predictive quantum chemistry. J Phys Chem 1989, 93:1697-1708.
-
(1989)
J Phys Chem
, vol.93
, pp. 1697-1708
-
-
Bartlett, R.J.1
-
4
-
-
84987142183
-
Calculation of properties with the coupled cluster method
-
Monkhorst HJ. Calculation of properties with the coupled cluster method. Int J Quantum Chem 1977, 12:421-432.
-
(1977)
Int J Quantum Chem
, vol.12
, pp. 421-432
-
-
Monkhorst, H.J.1
-
5
-
-
0001212624
-
Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H2O
-
Koch H, Jensen HJA, Jørgensen P, Helgaker T. Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H2O. J Chem Phys 1990, 93:3345-3350.
-
(1990)
J Chem Phys
, vol.93
, pp. 3345-3350
-
-
Koch, H.1
Jensen, H.J.A.2
Jørgensen, P.3
Helgaker, T.4
-
6
-
-
84862564827
-
Explicitly correlated electronic structure theory from R12/F12 ansätze
-
00m
-
Tenno S, Noga J. Explicitly correlated electronic structure theory from R12/F12 ansätze. Comput Mol Sci. 2011, 00m 1-12.
-
(2011)
Comput Mol Sci
, pp. 1-12
-
-
Tenno, S.1
Noga, J.2
-
7
-
-
31544446900
-
12 corrections: the CC2-R12 model for excitation energies
-
12 corrections: the CC2-R12 model for excitation energies. J Chem Phys 2006, 124:044112.
-
(2006)
J Chem Phys
, vol.124
, pp. 044112
-
-
Fliegl, H.1
Hättig, C.2
Klopper, W.3
-
8
-
-
62549157078
-
A modified ansatz for explicitly correlated coupled-cluster wave functions that is suitable for response theory
-
Köhn A. A modified ansatz for explicitly correlated coupled-cluster wave functions that is suitable for response theory. J Chem Phys 2009, 130:104104.
-
(2009)
J Chem Phys
, vol.130
, pp. 104104
-
-
Köhn, A.1
-
9
-
-
0001334147
-
Variational principles and linked cluster expS expansions for static and dynamic many-body problems
-
Arponen J. Variational principles and linked cluster expS expansions for static and dynamic many-body problems. Ann Phys 1983, 151:311-382.
-
(1983)
Ann Phys
, vol.151
, pp. 311-382
-
-
Arponen, J.1
-
11
-
-
0038924893
-
Response functions from a Fourier component variational perturbation theory applied to a time-averaged quasienergy
-
Christiansen O, Jørgensen P, Hättig C. Response functions from a Fourier component variational perturbation theory applied to a time-averaged quasienergy. Int J Quantum Chem 1998, 68:1-52.
-
(1998)
Int J Quantum Chem
, vol.68
, pp. 1-52
-
-
Christiansen, O.1
Jørgensen, P.2
Hättig, C.3
-
12
-
-
36448999950
-
The equation of motion coupled-cluster method. A systematic biorthogonal approach to molecular excitation energies, transition propabilities, and excited state properties
-
Stanton JF, Bartlett RJ. The equation of motion coupled-cluster method. A systematic biorthogonal approach to molecular excitation energies, transition propabilities, 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
-
13
-
-
0001195357
-
Large scale calculation of excitation energies in coupled cluster theory: the singlet excited states of benzene
-
Christiansen O, Koch H, Halkier A, Jørgensen P, Helgaker T, de Meras AS. Large scale calculation of excitation energies in coupled cluster theory: the singlet excited states of benzene. J Chem Phys 1996, 105:6921-6939.
-
(1996)
J Chem Phys
, vol.105
, pp. 6921-6939
-
-
Christiansen, O.1
Koch, H.2
Halkier, A.3
Jørgensen, P.4
Helgaker, T.5
de Meras, A.S.6
-
14
-
-
36449002657
-
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
-
15
-
-
0001812255
-
A doubles correction to electronic excited states from configuration interaction in the space of single substitutions
-
Head-Gordon M, Rico RJ, Oumi M, Lee T. 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.4
-
16
-
-
0034301458
-
CC2 excitation energy calculations on large molecules using the resolution of the identity approximation
-
Hättig C, Weigend F. CC2 excitation energy calculations on large molecules using the resolution of the identity approximation. J Chem Phys 2000, 113:5154-5161.
-
(2000)
J Chem Phys
, vol.113
, pp. 5154-5161
-
-
Hättig, C.1
Weigend, F.2
-
17
-
-
23044498612
-
Crawford TD, Coupled cluster methods including triple excitations for excited states of radicals
-
Smith CE, King RA. Crawford TD, Coupled cluster methods including triple excitations for excited states of radicals. J Chem Phys 2005, 122:054110.
-
(2005)
J Chem Phys
, vol.122
, pp. 054110
-
-
Smith, C.E.1
King, R.A.2
-
18
-
-
0000119849
-
Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties
-
Christiansen O, Halkier A, Koch H, Jørgensen P, Helgaker T. Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties. J Chem Phys 1998, 108:2801-2816.
-
(1998)
J Chem Phys
, vol.108
, pp. 2801-2816
-
-
Christiansen, O.1
Halkier, A.2
Koch, H.3
Jørgensen, P.4
Helgaker, T.5
-
19
-
-
36449005335
-
Calculation of size-intensive transition moments from the coupled cluster singles and doubles linear response function
-
Koch H, Kobayashi R, Sanchez de Meras A, Jørgensen P. Calculation of size-intensive transition moments from the coupled cluster singles and doubles linear response function. J Chem Phys 1994, 100:4393-4400.
-
(1994)
J Chem Phys
, vol.100
, pp. 4393-4400
-
-
Koch, H.1
Kobayashi, R.2
Sanchez de Meras, A.3
Jørgensen, P.4
-
20
-
-
0342289116
-
Coupled cluster response calculations of two-photon transition probability rate constants for helium, neon and argon
-
Hättig C, Christiansen O, Jørgensen P. Coupled cluster response calculations of two-photon transition probability rate constants for helium, neon and argon. J Chem Phys 1998, 108:8355-8359.
-
(1998)
J Chem Phys
, vol.108
, pp. 8355-8359
-
-
Hättig, C.1
Christiansen, O.2
Jørgensen, P.3
-
21
-
-
0342320349
-
Theoretical electronic absorption and natural circular dichroism spectra of (-)-trans-cyclooctene
-
Pedersen TB, Koch H. Theoretical electronic absorption and natural circular dichroism spectra of (-)-trans-cyclooctene. J Chem Phys 2000, 112:2139-2147.
-
(2000)
J Chem Phys
, vol.112
, pp. 2139-2147
-
-
Pedersen, T.B.1
Koch, H.2
-
22
-
-
33645726133
-
Ab initio calculation of molecular chiroptical properties
-
Crawford TD. Ab initio calculation of molecular chiroptical properties. Theor Chem Acc 2006, 115:227-245.
-
(2006)
Theor Chem Acc
, vol.115
, pp. 227-245
-
-
Crawford, T.D.1
-
23
-
-
0034270870
-
Gauge-origin independent magneto-optical activity within coupled cluster response theory
-
Coriani S, Hättig C, Jørgensen P, Helgaker T. Gauge-origin independent magneto-optical activity within coupled cluster response theory. J Chem Phys 2000, 113:3561-3572.
-
(2000)
J Chem Phys
, vol.113
, pp. 3561-3572
-
-
Coriani, S.1
Hättig, C.2
Jørgensen, P.3
Helgaker, T.4
-
25
-
-
0037091146
-
1 transition in the lowest electronic band of water
-
1 transition in the lowest electronic band of water. J Chem Phys 2002, 116:6674-6686.
-
(2002)
J Chem Phys
, vol.116
, pp. 6674-6686
-
-
Christiansen, O.1
Gauss, J.2
-
26
-
-
37549014315
-
Equation of motion coupled-cluster methods for open-shell and electronically excited species: the Hitchhiker's guide to Fock space
-
Krylov AI. 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
-
27
-
-
84976541523
-
Coupled cluster green function method-working equations and applications
-
Nooijen M, Snijders JG. Coupled cluster green function method-working equations and applications. Int J Quantum Chem 1993, 48:15-48.
-
(1993)
Int J Quantum Chem
, vol.48
, pp. 15-48
-
-
Nooijen, M.1
Snijders, J.G.2
-
28
-
-
33644973569
-
Spin-flip equation-of-motion couple-cluster electronic structure method for a description of excited states, bond breaking, diradicals, and triradicals
-
Krylov A. Spin-flip equation-of-motion couple-cluster electronic structure method for a description of excited states, bond breaking, diradicals, and triradicals. Acc Chem Res 2006, 39:83-91.
-
(2006)
Acc Chem Res
, vol.39
, pp. 83-91
-
-
Krylov, A.1
-
29
-
-
33644815609
-
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
-
30
-
-
34547256969
-
Quantum-chemical investigation of the structures and electronic spectra of the nucleic acid bases at the coupled cluster CC2 level
-
Fleig T, Knecht S, Hättig C. Quantum-chemical investigation of the structures and electronic spectra of the nucleic acid bases at the coupled cluster CC2 level. J Phys Chem A 2007, 111:5482-5491.
-
(2007)
J Phys Chem A
, vol.111
, pp. 5482-5491
-
-
Fleig, T.1
Knecht, S.2
Hättig, C.3
-
31
-
-
34547562607
-
Can coupled-cluster theory treat conical intersections
-
Köhn A, Tajti A. Can coupled-cluster theory treat conical intersections? J Chem Phys 2007, 127:044105.
-
(2007)
J Chem Phys
, vol.127
, pp. 044105
-
-
Köhn, A.1
Tajti, A.2
-
32
-
-
79961091109
-
Second-order variational coupled-cluster linear-response method: a Hermitian time-dependent theory
-
Kats D, Usvyat D, Schütz M. Second-order variational coupled-cluster linear-response method: a Hermitian time-dependent theory. Phys Rev A 2011, 83:62503.
-
(2011)
Phys Rev A
, vol.83
, pp. 62503
-
-
Kats, D.1
Usvyat, D.2
Schütz, M.3
-
33
-
-
0000746810
-
Perturbative triple excitation corrections to coupled cluster singles and doubles excitation energies
-
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.
-
(1996)
J Chem Phys
, vol.105
, pp. 1451-1459
-
-
Christiansen, O.1
Koch, H.2
Jørgensen, P.3
-
34
-
-
70350381522
-
Benchmarking second order methods for the calculation of vertical electronic excitation energies: valence and Rydberg states in polycyclic aromatic hydrocarbons
-
Falden HH, Falster-Hansen KR, Bak KL, Rettrup S, Sauer SPA. Benchmarking second order methods for the calculation of vertical electronic excitation energies: valence and Rydberg states in polycyclic aromatic hydrocarbons. J Phys Chem A 2009, 113:11995-12012.
-
(2009)
J Phys Chem A
, vol.113
, pp. 11995-12012
-
-
Falden, H.H.1
Falster-Hansen, K.R.2
Bak, K.L.3
Rettrup, S.4
Sauer, S.P.A.5
-
35
-
-
0000741029
-
Beyond the random phase approximation: a new approximation scheme for the polarization propagator
-
Schirmer J. Beyond the random phase approximation: a new approximation scheme for the polarization propagator. Phys Rev A 1981, 26:2395-2416.
-
(1981)
Phys Rev A
, vol.26
, pp. 2395-2416
-
-
Schirmer, J.1
-
36
-
-
34247397080
-
An efficient polarization propagator approach to valence electron excitation spectra
-
Trofimov AB, Schirmer J. An efficient polarization propagator approach to valence electron excitation spectra. J Phys B 1995, 28:2299-2324.
-
(1995)
J Phys B
, vol.28
, pp. 2299-2324
-
-
Trofimov, A.B.1
Schirmer, J.2
-
37
-
-
67650739323
-
Beyond Hartree-Fock: MP2 and coupled-cluster methods for large systems
-
Hättig C. Beyond Hartree-Fock: MP2 and coupled-cluster methods for large systems. Compuat Nanosci 2006, 31:245-278.
-
(2006)
Compuat Nanosci
, vol.31
, pp. 245-278
-
-
Hättig, C.1
-
38
-
-
28544448728
-
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
-
39
-
-
24244434365
-
Cluster expansion of the wavefunction. Excited states
-
Nakatsuji N. Cluster expansion of the wavefunction. Excited states. Chem Phys Lett 1978, 59:362-364.
-
(1978)
Chem Phys Lett
, vol.59
, pp. 362-364
-
-
Nakatsuji, N.1
-
40
-
-
0000197688
-
A new method for excited states: similarity transformed equation-of-motion coupled-cluster theory
-
Nooijen M, Bartlett RJ. A new method for excited states: similarity transformed equation-of-motion coupled-cluster theory. J Chem Phys 1997, 106:6441-6448.
-
(1997)
J Chem Phys
, vol.106
, pp. 6441-6448
-
-
Nooijen, M.1
Bartlett, R.J.2
-
41
-
-
0001812255
-
A doubles correction to electronic excited states from configuration interaction in the space of singles substitutions
-
Head-Gordon M, Rico RJ, Oumi M, Lee TJ. A doubles correction to electronic excited states from configuration interaction in the space of singles 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
-
42
-
-
36449005876
-
The inclusion of connected triple excitations in the equation-of-motion coupled cluster method
-
Watts JD, Bartlett RJ. The inclusion of connected triple excitations in the equation-of-motion coupled cluster method. J Chem Phys 1995, 101:3073-3078.
-
(1995)
J Chem Phys
, vol.101
, pp. 3073-3078
-
-
Watts, J.D.1
Bartlett, R.J.2
-
43
-
-
23544451437
-
Economical triple excitation equation-of-motion coupled cluster methods for excitation energies
-
Watts JD, Bartlett RJ. Economical triple excitation equation-of-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
-
44
-
-
0013654268
-
Equation-of-motion coupled-cluster calculations of excitation energies: the challenge of ozone
-
Watts JD, Bartlett RJ. Equation-of-motion coupled-cluster calculations of excitation energies: the challenge of ozone. Spectrochim Acta A 1999, 55:495-507.
-
(1999)
Spectrochim Acta A
, vol.55
, pp. 495-507
-
-
Watts, J.D.1
Bartlett, R.J.2
-
45
-
-
0035829678
-
Coupled-cluster theory for excited electronic states: the full equation-of-motion coupled-cluster single, double, and triple excitation method
-
Kucharski SA, Wloch M, Musial M, Bartlett RJ. Coupled-cluster 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
-
46
-
-
1242287436
-
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
-
47
-
-
33745594037
-
Two new classes of non-iterative coupled cluster methods derived from the method of moments of coupled cluster equations
-
Wloch M, Lodriguito M, Piecuch P, Gour JR. 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
-
-
Wloch, M.1
Lodriguito, M.2
Piecuch, P.3
Gour, J.R.4
-
48
-
-
0034224739
-
The method of moments of coupled cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches
-
Kowalski K, Piecuch P. The method of moments of coupled cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches. J Chem Phys 2000, 113:18-35.
-
(2000)
J Chem Phys
, vol.113
, pp. 18-35
-
-
Kowalski, K.1
Piecuch, P.2
-
49
-
-
0035881123
-
New type of noniterative energy corrections for excited electronic states: extension of the method of moments of coupled cluster equations to the equation of motion coupled cluster formalism
-
Kowalski K, Piecuch P. New type of noniterative energy corrections for excited electronic states: extension of the method of moments of coupled cluster equations to the equation of motion coupled cluster formalism. J Chem Phys 2001, 115:2966-2978.
-
(2001)
J Chem Phys
, vol.115
, pp. 2966-2978
-
-
Kowalski, K.1
Piecuch, P.2
-
50
-
-
27844548709
-
Non-iterative corrections to extended coupled cluster energies employing the generalized method of moments of coupled cluster equations
-
Fan P, 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.1
Kowalski, K.2
Piecuch, P.3
-
51
-
-
29144514711
-
Renormalized coupled cluster methods exploiting left eigenstates of the similarity transformed Hamiltonian
-
Piecuch P, Wloch M. Renormalized coupled cluster methods exploiting left eigenstates of the similarity transformed Hamiltonian. J Chem Phys 2005, 123:224105.
-
(2005)
J Chem Phys
, vol.123
, pp. 224105
-
-
Piecuch, P.1
Wloch, M.2
-
52
-
-
36048992733
-
Linear response coupled cluster singles and doubles approach with modified spectral resolution of the similarity transformed Hamiltonian
-
Kowalski K, Hammond JR, de Jong WA. Linear response coupled cluster singles and doubles approach with modified spectral resolution of the similarity transformed Hamiltonian. J Chem Phys 2007, 127:164105.
-
(2007)
J Chem Phys
, vol.127
, pp. 164105
-
-
Kowalski, K.1
Hammond, J.R.2
de Jong, W.A.3
-
53
-
-
34547281337
-
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
-
54
-
-
0035280359
-
Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: a determinantal analysis
-
Hirata S, Nooijen M, Grabowski I, Bartlett RJ. Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: a determinantal analysis. J Chem Phys 2001, 114:3919-3928.
-
(2001)
J Chem Phys
, vol.114
, pp. 3919-3928
-
-
Hirata, S.1
Nooijen, M.2
Grabowski, I.3
Bartlett, R.J.4
-
55
-
-
56849112511
-
A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation of motion coupled cluster methods with single and double substitutions
-
Manohar PU, Krylov A. A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation of motion coupled cluster methods with single and double substitutions. J Chem Phys 2008, 129:194105.
-
(2008)
J Chem Phys
, vol.129
, pp. 194105
-
-
Manohar, P.U.1
Krylov, A.2
-
56
-
-
10844232947
-
Calculation of excited-state properties using general coupled-cluster and configuration-interaction models
-
Kallay M, Gauss J. Calculation of excited-state properties using general coupled-cluster and configuration-interaction models. J Chem Phys 2004, 121:9257-9269.
-
(2004)
J Chem Phys
, vol.121
, pp. 9257-9269
-
-
Kallay, M.1
Gauss, J.2
-
57
-
-
0035827743
-
An analysis and implementation of a general coupled cluster approach to excitation energies with application to the B[sub 2] 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 B[sub 2] 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
-
58
-
-
58149324359
-
Excitation energies of BH, CH2 and Ne in full configuration interaction and the hierarchy CCS, CC2, CCSD and CC3 of coupled cluster models
-
Koch H, Christiansen O, Jørgensen P, Olsen J. Excitation energies of BH, CH2 and Ne in full configuration interaction and the hierarchy CCS, CC2, CCSD and CC3 of coupled cluster models. 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
-
60
-
-
41949111772
-
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
-
Schreiber M, Silva-Junior MR, Sauer SPA, 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
-
61
-
-
65349131481
-
Benchmarks for electronically excited states: a comparison of noniterative and iterative triples corrections in linear response coupled cluster methods: CCSDR(3) versus CC3
-
Sauer SPA, Schreiber M, Silva-Junior MR, 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, 3:555-564.
-
(2009)
J Chem Theory Comput
, vol.3
, pp. 555-564
-
-
Sauer, S.P.A.1
Schreiber, M.2
Silva-Junior, M.R.3
Thiel, W.4
-
62
-
-
77951121240
-
Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2
-
Silva-Junior MR, Sauer SPA, Schreiber M, Thiel W. Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2. Mol Phys 2010, 108:453-465.
-
(2010)
Mol Phys
, vol.108
, pp. 453-465
-
-
Silva-Junior, M.R.1
Sauer, S.P.A.2
Schreiber, M.3
Thiel, W.4
-
63
-
-
46749112292
-
Benchmarking the performance of spin-component scaled CC2 in ground and electronically excited states
-
Hellweg A, Grün SA, Hättig C. Benchmarking the performance of spin-component scaled CC2 in ground and electronically excited states. Phys Chem Chem Phys 2008, 10:4119-4127.
-
(2008)
Phys Chem Chem Phys
, vol.10
, pp. 4119-4127
-
-
Hellweg, A.1
Grün, S.A.2
Hättig, C.3
-
64
-
-
82955224352
-
Scaled opposite-spin CC2 for ground and excited states with fourth order scaling computational costs
-
Winter NOC, Hättig C. Scaled opposite-spin CC2 for ground and excited states with fourth order scaling computational costs. J Chem Phys 2011, 134:184101.
-
(2011)
J Chem Phys
, vol.134
, pp. 184101
-
-
Winter, N.O.C.1
Hättig, C.2
-
65
-
-
0141428905
-
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
-
66
-
-
4944241058
-
On the vertical excitation energy of cyclopentadiene
-
Bomble YJ, Sattelmeyer KW, Stanton JF, Gauss J. On the vertical excitation energy of cyclopentadiene. J Chem Phys 2004, 121:5236-5240.
-
(2004)
J Chem Phys
, vol.121
, pp. 5236-5240
-
-
Bomble, Y.J.1
Sattelmeyer, K.W.2
Stanton, J.F.3
Gauss, J.4
-
67
-
-
0035118112
-
Electronic excitation energies of pyrimidine studied using coupled cluster response theory
-
Öhrn A, Christiansen O. Electronic excitation energies of pyrimidine studied using coupled cluster response theory. Phys Chem Chem Phys 2001, 3:730-740.
-
(2001)
Phys Chem Chem Phys
, vol.3
, pp. 730-740
-
-
Öhrn, A.1
Christiansen, O.2
-
69
-
-
79952324695
-
Non-condon effects in the one- and two-photon absorption spectra of the green fluorescent protein
-
Kamarchik E, Krylov A. Non-condon effects in the one- and two-photon absorption spectra of the green fluorescent protein. J Phys Chem Lett 2011, 2:488-492.
-
(2011)
J Phys Chem Lett
, vol.2
, pp. 488-492
-
-
Kamarchik, E.1
Krylov, A.2
-
70
-
-
0033097381
-
Ground and excited state polarizabilities and dipole transition properties of benzene from coupled cluster response theory
-
Christiansen O, Hättig C, Jørgensen P. Ground and excited state polarizabilities and dipole transition properties of benzene from coupled cluster response theory. Spectrochim Acta 1999, 55A:509-524.
-
(1999)
Spectrochim Acta
, vol.55
, pp. 509-524
-
-
Christiansen, O.1
Hättig, C.2
Jørgensen, P.3
-
71
-
-
0037109578
-
Transition moments and excited-state first-order properties in the coupled-cluster model CC2 using the resolution-of-the-identity approximation
-
Hättig C, Köhn A. Transition moments and excited-state first-order properties in the coupled-cluster model CC2 using the resolution-of-the-identity approximation. J Chem Phys 2002, 117:6939-6951.
-
(2002)
J Chem Phys
, vol.117
, pp. 6939-6951
-
-
Hättig, C.1
Köhn, A.2
-
72
-
-
34547924141
-
Transition strengths and first-order properties of excited states from local coupled cluster CC2 response theory with density fitting
-
Kats D, Korona T, Schütz M. Transition strengths and first-order properties of excited states from local coupled cluster CC2 response theory with density fitting. J Chem Phys 2007, 127:064107.
-
(2007)
J Chem Phys
, vol.127
, pp. 064107
-
-
Kats, D.1
Korona, T.2
Schütz, M.3
-
73
-
-
10844225583
-
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 Letters 1995, 243:409-418.
-
(1995)
Chem Phys Letters
, vol.243
, pp. 409-418
-
-
Christiansen, O.1
Koch, H.2
Jørgensen, P.3
-
74
-
-
0030582814
-
Integral direct calculation of CC2 excitation energies: singlet excited states of benzene
-
Christiansen O, Koch H, Jørgensen P, Helgaker T. Integral direct calculation of CC2 excitation energies: singlet excited states of benzene. J Chem Phys 1996, 263:530-539.
-
(1996)
J Chem Phys
, vol.263
, pp. 530-539
-
-
Christiansen, O.1
Koch, H.2
Jørgensen, P.3
Helgaker, T.4
-
75
-
-
57349189616
-
Implementation of transition moments between excited states in the approximate coupled-cluster singles and doubles model
-
Pabst M, Köhn A. Implementation of transition moments between excited states in the approximate coupled-cluster singles and doubles model. J Chem Phys 2008, 129:214101.
-
(2008)
J Chem Phys
, vol.129
, pp. 214101
-
-
Pabst, M.1
Köhn, A.2
-
76
-
-
80051615426
-
Benchmarking the approximate second-order coupled-cluster method on biochromophores
-
Send R, Kaila VRI, Sundholm D. Benchmarking the approximate second-order coupled-cluster method on biochromophores. J Chem Theory Comput 2011, 7:2473-2484.
-
(2011)
J Chem Theory Comput
, vol.7
, pp. 2473-2484
-
-
Send, R.1
Kaila, V.R.I.2
Sundholm, D.3
-
77
-
-
34547252321
-
Scaled second-order perturbation corrections to configuration interaction singles: efficient and reliable excitation energy methods
-
Lee RY, Head-Gordon M. Scaled second-order perturbation corrections to configuration interaction singles: efficient and reliable excitation energy methods. J Phys Chem A 2007, 111:5314-5326.
-
(2007)
J Phys Chem A
, vol.111
, pp. 5314-5326
-
-
Lee, R.Y.1
Head-Gordon, M.2
-
78
-
-
0001701339
-
Localizability of dynamical electron correlation
-
Pulay P. Localizability of dynamical electron correlation. Chem Phys Lett 1983, 100:151-154.
-
(1983)
Chem Phys Lett
, vol.100
, pp. 151-154
-
-
Pulay, P.1
-
79
-
-
0343698315
-
Local treatment of electron correlation
-
Saebø S, Pulay P. Local treatment of electron correlation. Ann Rev Phys Chem 1993, 44:213-236.
-
(1993)
Ann Rev Phys Chem
, vol.44
, pp. 213-236
-
-
Saebø, S.1
Pulay, P.2
-
80
-
-
0037440857
-
Local treatment of electron excitations in the EOM-CCSD method
-
Korona T, Werner H. Local treatment of electron excitations in the EOM-CCSD method. J Chem Phys 2003, 118:3006-3019.
-
(2003)
J Chem Phys
, vol.118
, pp. 3006-3019
-
-
Korona, T.1
Werner, H.2
-
81
-
-
33748706208
-
Local CC2 electronic excitation energies for large molecules with density fitting
-
Kats D, Korona T, Schütz M. Local CC2 electronic excitation energies for large molecules with density fitting. J Chem Phys 2006, 125:104106.
-
(2006)
J Chem Phys
, vol.125
, pp. 104106
-
-
Kats, D.1
Korona, T.2
Schütz, M.3
-
82
-
-
70349620956
-
A multistate local coupled cluster CC2 response method based on the Laplace transform
-
Kats D, Schütz M. A multistate local coupled cluster CC2 response method based on the Laplace transform. J Chem Phys 2009, 131:124117.
-
(2009)
J Chem Phys
, vol.131
, pp. 124117
-
-
Kats, D.1
Schütz, M.2
-
83
-
-
78650873478
-
Local CC2 response method for triplet states based on Laplace transform: excitation energies and first-order properties
-
Freundorfer K, Kats D, Korona T, Schütz M. Local CC2 response method for triplet states based on Laplace transform: excitation energies and first-order properties. J Chem Phys 2010, 133:244110.
-
(2010)
J Chem Phys
, vol.133
, pp. 244110
-
-
Freundorfer, K.1
Kats, D.2
Korona, T.3
Schütz, M.4
-
84
-
-
0000498259
-
A coupled cluster solvent reaction field method
-
Christiansen O, Mikkelsen KV. A coupled cluster solvent reaction field method. J Chem Phys 1999, 110:1365-1375.
-
(1999)
J Chem Phys
, vol.110
, pp. 1365-1375
-
-
Christiansen, O.1
Mikkelsen, K.V.2
-
85
-
-
0000146674
-
Coupled cluster response theory for solvated molecules in equilibrium and nonequilibrium solvation
-
Christiansen O, Mikkelsen KV. Coupled cluster response theory for solvated molecules in equilibrium and nonequilibrium solvation. J Chem Phys 1999, 110:8348-8361.
-
(1999)
J Chem Phys
, vol.110
, pp. 8348-8361
-
-
Christiansen, O.1
Mikkelsen, K.V.2
-
86
-
-
84961983769
-
Coupled-cluster theories for the polarizable continuum model. II. Analytical gradients for excited states of molecular solutes by the equation of motion coupled cluster method
-
Cammi R. Coupled-cluster theories for the polarizable continuum model. II. Analytical gradients for excited states of molecular solutes by the equation of motion coupled cluster method. Int J Quantum Chem 2010, 110:3040-3052.
-
(2010)
Int J Quantum Chem
, vol.110
, pp. 3040-3052
-
-
Cammi, R.1
-
87
-
-
84962439540
-
Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach
-
Caricato M, Mennucci B, Scalmani G, Trucks GW, Frisch MJ. Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach. J Chem Phys 2010, 132:084102.
-
(2010)
J Chem Phys
, vol.132
, pp. 084102
-
-
Caricato, M.1
Mennucci, B.2
Scalmani, G.3
Trucks, G.W.4
Frisch, M.J.5
-
88
-
-
78651371677
-
Oscillator strengths in ONIOM excited state calculations
-
Caricato M, Vreven T, Trucks GW, Frisch MJ. Oscillator strengths in ONIOM excited state calculations. J Chem Theory Comput 2011, 7:180-187.
-
(2011)
J Chem Theory Comput
, vol.7
, pp. 180-187
-
-
Caricato, M.1
Vreven, T.2
Trucks, G.W.3
Frisch, M.J.4
-
89
-
-
27844581331
-
Fast electron correlation methods for molecular clusters in the ground and excited states
-
Hirata S, Valiev M, Dupuis M, Xantheas SS, Sugiki S, Sekino H. Fast electron correlation methods for molecular clusters in the ground and excited states. Mol Phys 2005, 103:2255-2265.
-
(2005)
Mol Phys
, vol.103
, pp. 2255-2265
-
-
Hirata, S.1
Valiev, M.2
Dupuis, M.3
Xantheas, S.S.4
Sugiki, S.5
Sekino, H.6
-
90
-
-
77951964891
-
Application of high level wavefunction methods in quantum mechanics/molecular mechanics hybrid schemes
-
Mata RA. Application of high level wavefunction methods in quantum mechanics/molecular mechanics hybrid schemes. Phys Chem Chem Phys 2010, 12:5041-5052.
-
(2010)
Phys Chem Chem Phys
, vol.12
, pp. 5041-5052
-
-
Mata, R.A.1
-
91
-
-
0037054682
-
The QM/MM approach for wave-functions, energies, and response functions within self-consistent-field and coupled-cluster theory
-
Kongsted J, Osted A, Christiansen O, Mikkelsen KV. The QM/MM approach for wave-functions, energies, and response functions within self-consistent-field and coupled-cluster theory. Mol Phys 2002, 100:1813-1828.
-
(2002)
Mol Phys
, vol.100
, pp. 1813-1828
-
-
Kongsted, J.1
Osted, A.2
Christiansen, O.3
Mikkelsen, K.V.4
-
92
-
-
0037460275
-
Linear response functions for coupled cluster/molecular mechanics including polarization interactions
-
Kongsted J, Osted A, Mikkelsen KV, Christiansen O. Linear response functions for coupled cluster/molecular mechanics including polarization interactions. J Chem Phys 2003, 118:1620-1633.
-
(2003)
J Chem Phys
, vol.118
, pp. 1620-1633
-
-
Kongsted, J.1
Osted, A.2
Mikkelsen, K.V.3
Christiansen, O.4
-
93
-
-
84961972930
-
Coupled cluster calculation of the n → πelectronic transition of acetone in aqueous solution
-
Aidas K, Kongsted J, Osted A, Mikkelsen KV, Christiansen O. Coupled cluster calculation of the n → π electronic transition of acetone in aqueous solution. J Phys Chem A 2005, 109:8001-8010.
-
(2005)
J Phys Chem A
, vol.109
, pp. 8001-8010
-
-
Aidas, K.1
Kongsted, J.2
Osted, A.3
Mikkelsen, K.V.4
Christiansen, O.5
-
94
-
-
33750987631
-
Two-photon absorption cross sections: an investigation of solvent effects. Theoretical studies on formaldehyde and water
-
Paterson MJ, Kongsted J, Christiansen O, Mikkelsen KV, Nielsen CB. Two-photon absorption cross sections: an investigation of solvent effects. Theoretical studies on formaldehyde and water. J Chem Phys 2006, 125:184501.
-
(2006)
J Chem Phys
, vol.125
, pp. 184501
-
-
Paterson, M.J.1
Kongsted, J.2
Christiansen, O.3
Mikkelsen, K.V.4
Nielsen, C.B.5
-
95
-
-
34547647927
-
Statistical mechanically averaged molecular properties of liquid water calculated using the combined coupled cluster/molecular dynamics method
-
Osted A, Kongsted J, Mikkelsen KV, Aastrand P, Christiansen O. Statistical mechanically averaged molecular properties of liquid water calculated using the combined coupled cluster/molecular dynamics method. J Chem Phys 2006, 124:124503.
-
(2006)
J Chem Phys
, vol.124
, pp. 124503
-
-
Osted, A.1
Kongsted, J.2
Mikkelsen, K.V.3
Aastrand, P.4
Christiansen, O.5
-
96
-
-
77950120041
-
Approximate inclusion of triple excitations in combined coupled cluster/molecular mechanics: calculations of electronic excitation energies in solution for acrolein, water, formamide, and N-methylacetamide
-
Sneskov K, Matito E, Kongsted J, Christiansen O. Approximate inclusion of triple excitations in combined coupled cluster/molecular mechanics: calculations of electronic excitation energies in solution for acrolein, water, formamide, and N-methylacetamide. J Chem Theory Comput 2010, 6:839-850.
-
(2010)
J Chem Theory Comput
, vol.6
, pp. 839-850
-
-
Sneskov, K.1
Matito, E.2
Kongsted, J.3
Christiansen, O.4
-
97
-
-
79952676386
-
The polarizable embedding coupled cluster method
-
Sneskov K, Schwabe T, Kongsted J, Christiansen O. The polarizable embedding coupled cluster method. J Chem Phys 2011, 134:104108-104123.
-
(2011)
J Chem Phys
, vol.134
, pp. 104108-104123
-
-
Sneskov, K.1
Schwabe, T.2
Kongsted, J.3
Christiansen, O.4
-
98
-
-
33845402746
-
Hybrid coupled cluster and molecular dynamics approach: application to the excitation spectrum of cytosine in the native DNA environment
-
Valiev M, Kowalski K. Hybrid coupled cluster and molecular dynamics approach: application to the excitation spectrum of cytosine in the native DNA environment. J Chem Phys 2006, 125:211101.
-
(2006)
J Chem Phys
, vol.125
, pp. 211101
-
-
Valiev, M.1
Kowalski, K.2
-
99
-
-
54849436951
-
On the electronically excited states of uracil
-
Epifanovsky E, Kowalski K, Fan P-D, Valiev M, Matsika S, Krylov AI. On the electronically excited states of uracil. J Phys Chem A 2008, 112:9983-9992.
-
(2008)
J Phys Chem A
, vol.112
, pp. 9983-9992
-
-
Epifanovsky, E.1
Kowalski, K.2
Fan, P.-D.3
Valiev, M.4
Matsika, S.5
Krylov, A.I.6
-
100
-
-
44449088401
-
Large-scale parallel calculations with combined coupled cluster and molecular mechanics formalism: excitation energies of zincporphyrin in aqueous solution
-
Fan P, Valiev M, Kowalski K. Large-scale parallel calculations with combined coupled cluster and molecular mechanics formalism: excitation energies of zincporphyrin in aqueous solution. Chem Phys Lett 2008, 458:205-209.
-
(2008)
Chem Phys Lett
, vol.458
, pp. 205-209
-
-
Fan, P.1
Valiev, M.2
Kowalski, K.3
-
101
-
-
84961982200
-
Solvation of the excited states of chromophores in polarizable environment: orbital relaxation versus polarization
-
Slipchenko LV. Solvation of the excited states of chromophores in polarizable environment: orbital relaxation versus polarization. J Phys Chem A 2010, 114:8824-8830.
-
(2010)
J Phys Chem A
, vol.114
, pp. 8824-8830
-
-
Slipchenko, L.V.1
-
102
-
-
79851480219
-
Solvent effects on the electronic transitions of p-nitroaniline: a QM/EFP study
-
Kosenkov D, Slipchenko LV. Solvent effects on the electronic transitions of p-nitroaniline: a QM/EFP study. J Phys Chem A 2011, 115:392-401.
-
(2011)
J Phys Chem A
, vol.115
, pp. 392-401
-
-
Kosenkov, D.1
Slipchenko, L.V.2
-
103
-
-
78651301446
-
Excited states in solution through polarizable embedding
-
Olsen JM, Aidas K, Kongsted J. Excited states in solution through polarizable embedding. J Chem Theory Comput 2010, 6:3721-3734.
-
(2010)
J Chem Theory Comput
, vol.6
, pp. 3721-3734
-
-
Olsen, J.M.1
Aidas, K.2
Kongsted, J.3
-
104
-
-
80054043063
-
Scrutinizing the effects of polarization in QM/MM excited state calculations
-
Sneskov K, Schwabe T, Christiansen O, Kongsted J. Scrutinizing the effects of polarization in QM/MM excited state calculations. Phys Chem Chem Phys 2011, 13:18551-18560.
-
(2011)
Phys Chem Chem Phys
, vol.13
, pp. 18551-18560
-
-
Sneskov, K.1
Schwabe, T.2
Christiansen, O.3
Kongsted, J.4
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