-
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
-
-
0001626413
-
Many-Body Perturbation Theory and Coupled Cluster Theory for Electron Correlation in Molecules
-
Bartlett, R. J. Many-Body Perturbation Theory and Coupled Cluster Theory for Electron Correlation in Molecules Annu. Rev. Phys. Chem. 1981, 32, 359-401
-
(1981)
Annu. Rev. Phys. Chem.
, vol.32
, pp. 359-401
-
-
Bartlett, R.J.1
-
3
-
-
84987058293
-
Analytical gradients for the coupled-cluster method
-
Adamowicz, L.; Laidig, W. D.; Bartlett, R. J. Analytical gradients for the coupled-cluster method Int. J. Quantum Chem. 1984, 26, 245-254
-
(1984)
Int. J. Quantum Chem.
, vol.26
, pp. 245-254
-
-
Adamowicz, L.1
Laidig, W.D.2
Bartlett, R.J.3
-
4
-
-
26444507215
-
Analytic energy derivatives in many-body methods. I. First derivatives
-
Salter, E. A.; Trucks, G. W.; Bartlett, R. J. Analytic energy derivatives in many-body methods. I. First derivatives J. Chem. Phys. 1989, 90, 1752-1766
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1752-1766
-
-
Salter, E.A.1
Trucks, G.W.2
Bartlett, R.J.3
-
5
-
-
0001260773
-
Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: Theory and application
-
Scheiner, A. C.; Scuseria, G. E.; Rice, J. E.; Lee, T. J.; Schaefer, H. F., III. Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: Theory and application J. Chem. Phys. 1987, 87, 5361-5373
-
(1987)
J. Chem. Phys.
, vol.87
, pp. 5361-5373
-
-
Scheiner, A.C.1
Scuseria, G.E.2
Rice, J.E.3
Lee, T.J.4
Schaefer III, H.F.5
-
6
-
-
84987142183
-
Calculation of properties with the coupled-cluster method
-
Monkhorst, H. J. 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
-
7
-
-
0000062491
-
A systematic theoretical study of harmonic vibrational frequencies: The single and double excitation coupled cluster (CCSD) method
-
Besler, B. H.; Scuseria, G. E.; Scheiner, A. C.; Schaefer, H. F., III. A systematic theoretical study of harmonic vibrational frequencies: The single and double excitation coupled cluster (CCSD) method J. Chem. Phys. 1988, 89, 360-366
-
(1988)
J. Chem. Phys.
, vol.89
, pp. 360-366
-
-
Besler, B.H.1
Scuseria, G.E.2
Scheiner, A.C.3
Schaefer III, H.F.4
-
8
-
-
36549104446
-
Coupled cluster energy derivatives. Analytic Hessian for the closed-shell coupled cluster singles and doubles wave function: Theory and applications
-
Koch, H.; Jensen, H. J. A.; Jorgensen, P.; Helgaker, T.; Scuseria, G. E.; Schaefer, H. F., III. Coupled cluster energy derivatives. Analytic Hessian for the closed-shell coupled cluster singles and doubles wave function: Theory and applications J. Chem. Phys. 1990, 92, 4924-4940
-
(1990)
J. Chem. Phys.
, vol.92
, pp. 4924-4940
-
-
Koch, H.1
Jensen, H.J.A.2
Jorgensen, P.3
Helgaker, T.4
Scuseria, G.E.5
Schaefer III, H.F.6
-
9
-
-
0001259969
-
Analytic energy derivatives in many-body methods. II. Second derivatives
-
Salter, E. A.; Bartlett, R. J. Analytic energy derivatives in many-body methods. II. Second derivatives J. Chem. Phys. 1989, 90, 1767-1773
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1767-1773
-
-
Salter, E.A.1
Bartlett, R.J.2
-
10
-
-
36449001370
-
Coupled cluster theory for high spin, open shell reference wave functions
-
Knowles, P. J.; Hampel, C.; Werner, H. J. Coupled cluster theory for high spin, open shell reference wave functions J. Chem. Phys. 1993, 99, 5219-5227
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 5219-5227
-
-
Knowles, P.J.1
Hampel, C.2
Werner, H.J.3
-
11
-
-
33845280230
-
An open-shell spin-restricted coupled cluster method: Application to ionization potentials in nitrogen
-
Rittby, M.; Bartlett, R. J. An open-shell spin-restricted coupled cluster method: Application to ionization potentials in nitrogen J. Phys. Chem. 1988, 92, 3033-3036
-
(1988)
J. Phys. Chem.
, vol.92
, pp. 3033-3036
-
-
Rittby, M.1
Bartlett, R.J.2
-
13
-
-
0006244148
-
A fifth-order perturbation comparison of electron correlation theories
-
Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. A fifth-order perturbation comparison of electron correlation theories Chem. Phys. Lett. 1989, 157, 479-483
-
(1989)
Chem. Phys. Lett.
, vol.157
, pp. 479-483
-
-
Raghavachari, K.1
Trucks, G.W.2
Pople, J.A.3
Head-Gordon, M.4
-
14
-
-
0031578977
-
Why CCSD(T) works: A different perspective
-
Stanton, J. F. Why CCSD(T) works: A different perspective Chem. Phys. Lett. 1997, 281, 130-134
-
(1997)
Chem. Phys. Lett.
, vol.281
, pp. 130-134
-
-
Stanton, J.F.1
-
15
-
-
45149135930
-
Non-iterative fifth-order triple and quadruple excitation energy corrections in correlated methods
-
Bartlett, R. J.; Watts, J. D.; Kucharski, S. A.; Noga, J. Non-iterative fifth-order triple and quadruple excitation energy corrections in correlated methods Chem. Phys. Lett. 1990, 165, 513-522
-
(1990)
Chem. Phys. Lett.
, vol.165
, pp. 513-522
-
-
Bartlett, R.J.1
Watts, J.D.2
Kucharski, S.A.3
Noga, J.4
-
16
-
-
6944251055
-
Note on an Approximation Treatment for Many-Electron Systems
-
Möller, C.; Plesset, M. S. Note on an Approximation Treatment for Many-Electron Systems Phys. Rev. 1934, 46, 618-622
-
(1934)
Phys. Rev.
, vol.46
, pp. 618-622
-
-
Möller, C.1
Plesset, M.S.2
-
17
-
-
0002660075
-
Many-body perturbation theory with a restricted open-shell Hartree-Fock reference
-
Lauderdale, W. J.; Stanton, J. F.; Gauss, J.; Watts, J. D.; Bartlett, R. J. Many-body perturbation theory with a restricted open-shell Hartree-Fock reference Chem. Phys. Lett. 1991, 187, 21-28
-
(1991)
Chem. Phys. Lett.
, vol.187
, pp. 21-28
-
-
Lauderdale, W.J.1
Stanton, J.F.2
Gauss, J.3
Watts, J.D.4
Bartlett, R.J.5
-
18
-
-
0000799608
-
Restricted open-shell Hartree-Fock-based many-body perturbation theory: Theory and application of energy and gradient calculations
-
Lauderdale, W. J.; Stanton, J. F.; Gauss, J.; Watts, J. D.; Bartlett, R. J. Restricted open-shell Hartree-Fock-based many-body perturbation theory: Theory and application of energy and gradient calculations J. Chem. Phys. 1992, 97, 6606-6620
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 6606-6620
-
-
Lauderdale, W.J.1
Stanton, J.F.2
Gauss, J.3
Watts, J.D.4
Bartlett, R.J.5
-
19
-
-
33748349486
-
A Discussion of Some Problems Associated with the Quantum Mechanical Treatment of Open-Shell Molecules
-
In, Vol. John Wiley & Sons, Inc. New York
-
Stanton, J. F.; Gauss, J. A Discussion of Some Problems Associated with the Quantum Mechanical Treatment of Open-Shell Molecules. In Advances in Chemical Physics, Vol. 125; John Wiley & Sons, Inc.: New York, 2003; pp 101-146.
-
(2003)
Advances in Chemical Physics
, vol.125
, pp. 101-146
-
-
Stanton, J.F.1
Gauss, J.2
-
20
-
-
8344254470
-
Triplet instability in doublet systems
-
Szalay, P. G.; Vazquez, J.; Simmons, C.; Stanton, J. F. Triplet instability in doublet systems J. Chem. Phys. 2004, 121, 7624-7631
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 7624-7631
-
-
Szalay, P.G.1
Vazquez, J.2
Simmons, C.3
Stanton, J.F.4
-
21
-
-
0001605351
-
Spin contamination in single-determinant wavefunctions
-
Andrews, J. S.; Jayatilaka, D.; Bone, R. G. A.; Handy, N. C.; Amos, R. D. Spin contamination in single-determinant wavefunctions Chem. Phys. Lett. 1991, 183, 423-431
-
(1991)
Chem. Phys. Lett.
, vol.183
, pp. 423-431
-
-
Andrews, J.S.1
Jayatilaka, D.2
Bone, R.G.A.3
Handy, N.C.4
Amos, R.D.5
-
22
-
-
84873055189
-
-
John Wiley & Sons, Inc. New York.
-
Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory: John Wiley & Sons, Inc.: New York, 1986.
-
(1986)
Ab Initio Molecular Orbital Theory
-
-
Hehre, W.J.1
Radom, L.2
Schleyer V. P, R.3
Pople, J.A.4
-
23
-
-
0011564270
-
Symmetry breaking in polyatomic molecules: Real and artifactual
-
Davidson, E. R.; Borden, W. T. Symmetry breaking in polyatomic molecules: Real and artifactual J. Phys. Chem. 1983, 87, 4783-4790
-
(1983)
J. Phys. Chem.
, vol.87
, pp. 4783-4790
-
-
Davidson, E.R.1
Borden, W.T.2
-
24
-
-
36849100992
-
Stability Conditions for the Solutions of the Hartree-Fock Equations for Atomic and Molecular Systems. Application to the Pi-Electron Model of Cyclic Polyenes
-
Cizek, J.; Paldus, J. Stability Conditions for the Solutions of the Hartree-Fock Equations for Atomic and Molecular Systems. Application to the Pi-Electron Model of Cyclic Polyenes J. Chem. Phys. 1967, 47, 3976-3985
-
(1967)
J. Chem. Phys.
, vol.47
, pp. 3976-3985
-
-
Cizek, J.1
Paldus, J.2
-
28
-
-
36749109099
-
Gradient techniques for open-shell restricted Hartree - Fock and multiconfiguration self-consistent-field methods
-
Goddard, J. D.; Handy, N. C.; Schaefer, H. F., III. Gradient techniques for open-shell restricted Hartree - Fock and multiconfiguration self-consistent-field methods J. Chem. Phys. 1979, 71, 1525-1530
-
(1979)
J. Chem. Phys.
, vol.71
, pp. 1525-1530
-
-
Goddard, J.D.1
Handy, N.C.2
Schaefer III, H.F.3
-
29
-
-
63649161011
-
A new electronic structure method for doublet states: Configuration interaction in the space of ionized 1h and 2h1p determinants
-
Golubeva, A. A.; Pieniazek, P. A.; Krylov, A. I. A new electronic structure method for doublet states: Configuration interaction in the space of ionized 1h and 2h1p determinants J. Chem. Phys. 2009, 130, 124113-10
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 124113-124210
-
-
Golubeva, A.A.1
Pieniazek, P.A.2
Krylov, A.I.3
-
31
-
-
33144478439
-
Variational reduced-density-matrix calculations on radicals: An alternative approach to open-shell ab initio quantum chemistry
-
Hammond, J. R.; Mazziotti, D. A. Variational reduced-density-matrix calculations on radicals: An alternative approach to open-shell ab initio quantum chemistry Phys. Rev. A 2006, 73, 012509
-
(2006)
Phys. Rev. A
, vol.73
, pp. 012509
-
-
Hammond, J.R.1
Mazziotti, D.A.2
-
32
-
-
0000328284
-
Symmetry breaking in molecular calculations and the reliable prediction of equilibrium geometries. The formyloxyl radical as an example
-
McLean, A. D.; Lengsfield, B. H., III; Pacansky, J.; Ellinger, Y. Symmetry breaking in molecular calculations and the reliable prediction of equilibrium geometries. The formyloxyl radical as an example J. Chem. Phys. 1985, 83, 3567-3576
-
(1985)
J. Chem. Phys.
, vol.83
, pp. 3567-3576
-
-
McLean, A.D.1
Lengsfield III, B.H.2
Pacansky, J.3
Ellinger, Y.4
-
33
-
-
7644231366
-
A simple correction to final state energies of doublet radicals described by equation-of-motion coupled cluster theory in the singles and doubles approximation
-
Stanton, J. F.; Gauss, J. A simple correction to final state energies of doublet radicals described by equation-of-motion coupled cluster theory in the singles and doubles approximation Theor. Chim. Acta 1996, 93, 303-313
-
(1996)
Theor. Chim. Acta
, vol.93
, pp. 303-313
-
-
Stanton, J.F.1
Gauss, J.2
-
34
-
-
36448998619
-
Second-order perturbation theory with a complete active space self-consistent field reference function
-
Andersson, K.; Malmqvist, P. A.; Roos, B. O. Second-order perturbation theory with a complete active space self-consistent field reference function J. Chem. Phys. 1992, 96, 1218-1226
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 1218-1226
-
-
Andersson, K.1
Malmqvist, P.A.2
Roos, B.O.3
-
35
-
-
6344235244
-
Multireference Möller-Plesset method
-
Hirao, K. Multireference Möller-Plesset method Chem. Phys. Lett. 1992, 190, 374-380
-
(1992)
Chem. Phys. Lett.
, vol.190
, pp. 374-380
-
-
Hirao, K.1
-
37
-
-
33751554101
-
The restricted active space self-consistent-field method, implemented with a split graph unitary group approach
-
Malmqvist, P. A.; Rendell, A.; Roos, B. O. The restricted active space self-consistent-field method, implemented with a split graph unitary group approach J. Phys. Chem. 1990, 94, 5477-5482
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 5477-5482
-
-
Malmqvist, P.A.1
Rendell, A.2
Roos, B.O.3
-
38
-
-
84907549145
-
New implementation of the graphical unitary group approach for multireference direct configuration interaction calculations
-
Lischka, H.; Shepard, R.; Brown, F. B.; Shavitt, I. New implementation of the graphical unitary group approach for multireference direct configuration interaction calculations Int. J. Quantum Chem. 1981, 20, 91-100
-
(1981)
Int. J. Quantum Chem.
, vol.20
, pp. 91-100
-
-
Lischka, H.1
Shepard, R.2
Brown, F.B.3
Shavitt, I.4
-
40
-
-
0000009387
-
The multireference coupled-cluster method in Hilbert space: An incomplete model space application to the LiH molecule
-
Balkova, A.; Kucharski, S. A.; Meissner, L.; Bartlett, R. J. The multireference coupled-cluster method in Hilbert space: An incomplete model space application to the LiH molecule J. Chem. Phys. 1991, 95, 4311-4316
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 4311-4316
-
-
Balkova, A.1
Kucharski, S.A.2
Meissner, L.3
Bartlett, R.J.4
-
41
-
-
0037123580
-
State-specific multi-reference coupled electron-pair approximation like methods: Formulation and molecular applications
-
Chattopadhyay, S.; Sinha Mahapatra, U.; Datta, B.; Mukherjee, D. State-specific multi-reference coupled electron-pair approximation like methods: Formulation and molecular applications Chem. Phys. Lett. 2002, 357, 426-433
-
(2002)
Chem. Phys. Lett.
, vol.357
, pp. 426-433
-
-
Chattopadhyay, S.1
Sinha Mahapatra, U.2
Datta, B.3
Mukherjee, D.4
-
42
-
-
34547179349
-
Coupling term derivation and general implementation of state-specific multireference coupled cluster theories
-
Evangelista, F. A.; Allen, W. D.; Schaefer, H. F., III. Coupling term derivation and general implementation of state-specific multireference coupled cluster theories J. Chem. Phys. 2007, 127, 024102-17
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 024102-024117
-
-
Evangelista, F.A.1
Allen, W.D.2
Schaefer III, H.F.3
-
43
-
-
41549112446
-
Triple excitations in state-specific multireference coupled cluster theory: Application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems
-
Evangelista, F. A.; Simmonett, A. C.; Allen, W. D.; Schaefer, H. F., III; Gauss, J. Triple excitations in state-specific multireference coupled cluster theory: Application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems J. Chem. Phys. 2008, 128, 124104-13
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 124104-124113
-
-
Evangelista, F.A.1
Simmonett, A.C.2
Allen, W.D.3
Schaefer III, H.F.4
Gauss, J.5
-
44
-
-
26444462588
-
An exponential multireference wave-function Ansatz
-
Hanrath, M. An exponential multireference wave-function Ansatz J. Chem. Phys. 2005, 123, 084102-12
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 084102-084112
-
-
Hanrath, M.1
-
45
-
-
35949018809
-
Coupled-cluster method for multideterminantal reference states
-
Jeziorski, B.; Monkhorst, H. J. Coupled-cluster method for multideterminantal reference states Phys. Rev. A 1981, 24, 1668-1681
-
(1981)
Phys. Rev. A
, vol.24
, pp. 1668-1681
-
-
Jeziorski, B.1
Monkhorst, H.J.2
-
46
-
-
0002855374
-
Open-shell coupled-cluster method: Direct calculation of excitation energies
-
Kaldor, U.; Haque, A. Open-shell coupled-cluster method: Direct calculation of excitation energies Chem. Phys. Lett. 1986, 128, 45-48
-
(1986)
Chem. Phys. Lett.
, vol.128
, pp. 45-48
-
-
Kaldor, U.1
Haque, A.2
-
47
-
-
0000347138
-
Use of Cluster Expansion Methods in the Open-Shell Correlation Problem
-
In; Per-Olov, L. w. Academic Press: New York, Vol.
-
Mukherjee, D.; Pal, S. Use of Cluster Expansion Methods in the Open-Shell Correlation Problem. In Advances in Quantum Chemistry; Per-Olov, L. w., Ed.; Academic Press: New York, 1989; Vol. 20, pp 291-373.
-
(1989)
Advances in Quantum Chemistry
, vol.20
, pp. 291-373
-
-
Mukherjee, D.1
Pal, S.2
-
48
-
-
36549091373
-
Molecular applications of multireference coupled-cluster methods using an incomplete model space: Direct calculation of excitation energies
-
Pal, S.; Rittby, M.; Bartlett, R. J.; Sinha, D.; Mukherjee, D. Molecular applications of multireference coupled-cluster methods using an incomplete model space: Direct calculation of excitation energies J. Chem. Phys. 1988, 88, 4357-4366
-
(1988)
J. Chem. Phys.
, vol.88
, pp. 4357-4366
-
-
Pal, S.1
Rittby, M.2
Bartlett, R.J.3
Sinha, D.4
Mukherjee, D.5
-
49
-
-
0000401068
-
2, and twisted ethylene
-
2, and twisted ethylene J. Chem. Phys. 1999, 110, 10275-10282
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 10275-10282
-
-
Pittner, J.1
Nachtigall, P.2
Carsky, P.3
Masik, J.4
Hubac, I.5
-
50
-
-
0032382749
-
Fock space multireference coupled cluster theory: Noniterative inclusion of triples for excitation energies
-
Vaval, N.; Pal, S.; Mukherjee, D. Fock space multireference coupled cluster theory: noniterative inclusion of triples for excitation energies Theor. Chem. Acc. 1998, 99, 100-105
-
(1998)
Theor. Chem. Acc.
, vol.99
, pp. 100-105
-
-
Vaval, N.1
Pal, S.2
Mukherjee, D.3
-
51
-
-
84987143376
-
A linear response, coupled-cluster theory for excitation energy
-
Sekino, H.; Bartlett, R. J. A linear response, coupled-cluster theory for excitation energy Int. J. Quantum Chem. 1984, 26, 255-265
-
(1984)
Int. J. Quantum Chem.
, vol.26
, pp. 255-265
-
-
Sekino, H.1
Bartlett, R.J.2
-
52
-
-
0000835501
-
Equation of motion coupled cluster method for electron attachment
-
Nooijen, M.; Bartlett, R. J. Equation of motion coupled cluster method for electron attachment J. Chem. Phys. 1995, 102, 3629-3647
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 3629-3647
-
-
Nooijen, M.1
Bartlett, R.J.2
-
53
-
-
36448999950
-
The equation of motion coupled-cluster 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 coupled-cluster 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
-
54
-
-
37549014315
-
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
-
55
-
-
0035827741
-
The active-space equation-of-motion coupled-cluster methods for excited electronic states: Full EOMCCSDt
-
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
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 643-651
-
-
Kowalski, K.1
Piecuch, P.2
-
56
-
-
0035829678
-
Coupled-cluster 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. 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
-
57
-
-
72949103882
-
Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and examples
-
Prashant, U. M.; John, F. S.; Anna, I. K. Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and examples J. Chem. Phys. 2009, 131, 114112
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 114112
-
-
Prashant, U.M.1
John, F.S.2
Anna, I.K.3
-
58
-
-
36448999561
-
Analytic energy derivatives for ionized states described by the equation-of-motion coupled cluster method
-
Stanton, J. F.; Gauss, J. Analytic energy derivatives for ionized states described by the equation-of-motion coupled cluster method J. Chem. Phys. 1994, 101, 8938-8944
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 8938-8944
-
-
Stanton, J.F.1
Gauss, J.2
-
59
-
-
20744443667
-
Analytic gradients for the spin-conserving and spin-flipping equation-of-motion coupled-cluster models with single and double substitutions
-
Levchenko, S. V.; Wang, T.; Krylov, A. I. Analytic gradients for the spin-conserving and spin-flipping equation-of-motion coupled-cluster models with single and double substitutions J. Chem. Phys. 2005, 122, 224106-11
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 224106-224111
-
-
Levchenko, S.V.1
Wang, T.2
Krylov, A.I.3
-
60
-
-
0001499394
-
Many-body methods for excited state potential energy surfaces. I. General theory of energy gradients for the equation-of-motion coupled-cluster method
-
Stanton, J. F. Many-body methods for excited state potential energy surfaces. I. General theory of energy gradients for the equation-of-motion coupled-cluster method J. Chem. Phys. 1993, 99, 8840-8847
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 8840-8847
-
-
Stanton, J.F.1
-
61
-
-
10844232947
-
Calculation of excited-state properties using general coupled-cluster and configuration-interaction models
-
Kállay, 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
-
-
Kállay, M.1
Gauss, J.2
-
62
-
-
0000512565
-
Application of an equation-of-motion coupled cluster method including higher-order corrections to potential energy surfaces of radicals
-
Saeh, J. C.; Stanton, J. F. Application of an equation-of-motion coupled cluster method including higher-order corrections to potential energy surfaces of radicals J. Chem. Phys. 1999, 111, 8275-8285
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 8275-8285
-
-
Saeh, J.C.1
Stanton, J.F.2
-
63
-
-
34047248525
-
3 radical. I. The ground electronic state
-
3 radical. I. The ground electronic state J. Chem. Phys. 2007, 126, 134309-20
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 134309-134320
-
-
Stanton, J.F.1
-
64
-
-
68249160914
-
3 radical: II. Adiabatic calculation of the infrared spectrum
-
3 radical: II. Adiabatic calculation of the infrared spectrum Mol. Phys. 2009, 107, 1059-1075
-
(2009)
Mol. Phys.
, vol.107
, pp. 1059-1075
-
-
Stanton, J.F.1
-
65
-
-
84866630893
-
Four Bases Score a Run: Ab Initio Calculations Quantify a Cooperative Effect of H-Bonding and l̈€-Stacking on the Ionization Energy of Adenine in the AATT Tetramer
-
Bravaya, K. B.; Epifanovsky, E.; Krylov, A. I. Four Bases Score a Run: Ab Initio Calculations Quantify a Cooperative Effect of H-Bonding and l̈€-Stacking on the Ionization Energy of Adenine in the AATT Tetramer. J. Phys. Chem. Lett. 3, 2726-2732.
-
J. Phys. Chem. Lett.
, vol.3
, pp. 2726-2732
-
-
Bravaya, K.B.1
Epifanovsky, E.2
Krylov, A.I.3
-
66
-
-
84875770099
-
New implementation of high-level correlated methods using a general block-tensor library for high-performance electronic structure calculations
-
Epifanovsky, E.; Wormit, M.; Kuś, T.; Landau, A.; Zuev, D.; Khistyaev, K.; Manohar, P.; Kaliman, I.; Dreuw, A.; Krylov, A. I. New implementation of high-level correlated methods using a general block-tensor library for high-performance electronic structure calculations. J. Comput. Chem., n/a-n/a.
-
J. Comput. Chem.
-
-
Epifanovsky, E.1
Wormit, M.2
Kuś, T.3
Landau, A.4
Zuev, D.5
Khistyaev, K.6
Manohar, P.7
Kaliman, I.8
Dreuw, A.9
Krylov, A.I.10
-
67
-
-
33748522125
-
Perturbative treatment of the similarity transformed Hamiltonian in equation-of-motion coupled-cluster approximations
-
Stanton, J. F.; Gauss, J. Perturbative treatment of the similarity transformed Hamiltonian in equation-of-motion coupled-cluster approximations J. Chem. Phys. 1995, 103, 1064-1076
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 1064-1076
-
-
Stanton, J.F.1
Gauss, J.2
-
68
-
-
36549097248
-
The coupled-cluster single, double, and triple excitation model for open-shell single reference functions
-
Watts, J. D.; Bartlett, R. J. The coupled-cluster single, double, and triple excitation model for open-shell single reference functions J. Chem. Phys. 1990, 93, 6104-6105
-
(1990)
J. Chem. Phys.
, vol.93
, pp. 6104-6105
-
-
Watts, J.D.1
Bartlett, R.J.2
-
69
-
-
36549092221
-
The full CCSDT model for molecular electronic structure
-
Noga, J.; Bartlett, R. J. The full CCSDT model for molecular electronic structure J. Chem. Phys. 1987, 86, 7041-7050
-
(1987)
J. Chem. Phys.
, vol.86
, pp. 7041-7050
-
-
Noga, J.1
Bartlett, R.J.2
-
70
-
-
33748528219
-
Coupled-cluster method truncated at quadruples
-
Oliphant, N.; Adamowicz, L. Coupled-cluster method truncated at quadruples J. Chem. Phys. 1991, 95, 6645-6651
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 6645-6651
-
-
Oliphant, N.1
Adamowicz, L.2
-
71
-
-
0001047589
-
Fifth-Order Many-Body Perturbation Theory and Its Relationship to Various Coupled-Cluster Approaches
-
In, Academic Press: Vol. Vol.
-
Kucharski, S. A.; Bartlett, R. J.; Per-Olov, L., Fifth-Order Many-Body Perturbation Theory and Its Relationship to Various Coupled-Cluster Approaches. In Adv. Quantum Chem., Academic Press: 1986; Vol. Vol. 18, pp 281-344.
-
(1986)
Adv. Quantum Chem.
, vol.18
, pp. 281-344
-
-
Kucharski, S.A.1
Bartlett, R.J.2
Per-Olov, L.3
-
72
-
-
53449092138
-
Multireference Fock-space coupled-cluster and equation-of-motion coupled-cluster theories: The detailed interconnections
-
Musial, M.; Bartlett, R. J. Multireference Fock-space coupled-cluster and equation-of-motion coupled-cluster theories: The detailed interconnections J. Chem. Phys. 2008, 129, 134105-12
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 134105-134112
-
-
Musial, M.1
Bartlett, R.J.2
-
73
-
-
0012001160
-
Fock-space multireference coupled-cluster theory. Fourth-order corrections to the ionization potential
-
Vaval, N.; Ghose, K. B.; Pal, S.; Mukherjee, D. Fock-space multireference coupled-cluster theory. fourth-order corrections to the ionization potential Chem. Phys. Lett. 1993, 209, 292-298
-
(1993)
Chem. Phys. Lett.
, vol.209
, pp. 292-298
-
-
Vaval, N.1
Ghose, K.B.2
Pal, S.3
Mukherjee, D.4
-
74
-
-
84861708482
-
Multireference Fock space coupled cluster method in the effective and intermediate Hamiltonian formulation for the (2,0) sector
-
Musial, M., Multireference Fock space coupled cluster method in the effective and intermediate Hamiltonian formulation for the (2,0) sector. J. Chem. Phys. 136, 134111-14.
-
J. Chem. Phys.
, vol.136
, pp. 134111-134114
-
-
Musial, M.1
-
75
-
-
70450273271
-
Excited and ionized states of the ozone molecule with full triples coupled cluster methods
-
Musial, M.; Kucharski, S. A.; Zerzucha, P.; Kuś, T.; Bartlett, R. J. Excited and ionized states of the ozone molecule with full triples coupled cluster methods J. Chem. Phys. 2009, 131, 194104-10
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 194104-194110
-
-
Musial, M.1
Kucharski, S.A.2
Zerzucha, P.3
Kuś, T.4
Bartlett, R.J.5
-
76
-
-
67650727949
-
First- and second-order electrical properties computed at the FSMRCCSD level for excited states of closed-shell molecules using the constrained-variational approach
-
Bag, A.; Manohar, P. U.; Vaval, N.; Pal, S. First- and second-order electrical properties computed at the FSMRCCSD level for excited states of closed-shell molecules using the constrained-variational approach J. Chem. Phys. 2009, 131, 024102-8
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 024102-024108
-
-
Bag, A.1
Manohar, P.U.2
Vaval, N.3
Pal, S.4
-
77
-
-
0001246840
-
Fock space multi-reference coupled-cluster study of excitation energies and dipole oscillator strengths of ozone
-
Barysz, M.; Rittby, M.; Bartlett, R. J. Fock space multi-reference coupled-cluster study of excitation energies and dipole oscillator strengths of ozone Chem. Phys. Lett. 1992, 193, 373-379
-
(1992)
Chem. Phys. Lett.
, vol.193
, pp. 373-379
-
-
Barysz, M.1
Rittby, M.2
Bartlett, R.J.3
-
78
-
-
84874882963
-
Electronic transition dipole moments and dipole oscillator strengths within Fock-space multi-reference coupled cluster framework: An efficient and novel approach
-
Bhattacharya, D.; Vaval, N.; Pal, S., Electronic transition dipole moments and dipole oscillator strengths within Fock-space multi-reference coupled cluster framework: An efficient and novel approach. J. Chem. Phys. 138, 094108-9.
-
J. Chem. Phys.
, vol.138
, pp. 094108-094109
-
-
Bhattacharya, D.1
Vaval, N.2
Pal, S.3
-
79
-
-
33646365273
-
Second order many-body perturbation approximations to the coupled cluster Green's function
-
Nooijen, M.; Snijders, J. G. Second order many-body perturbation approximations to the coupled cluster Green's function J. Chem. Phys. 1995, 102, 1681-1688
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 1681-1688
-
-
Nooijen, M.1
Snijders, J.G.2
-
80
-
-
0001812255
-
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
-
81
-
-
0030580645
-
Simplified methods for equation-of-motion coupled-cluster excited state calculations
-
Gwaltney, S. R.; Nooijen, M.; Bartlett, R. J. Simplified methods for equation-of-motion coupled-cluster excited state calculations Chem. Phys. Lett. 1996, 248, 189-198
-
(1996)
Chem. Phys. Lett.
, vol.248
, pp. 189-198
-
-
Gwaltney, S.R.1
Nooijen, M.2
Bartlett, R.J.3
-
82
-
-
79952130294
-
-
Gaussian, Inc. Wallingford, CT.
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, Revision B.01; Gaussian, Inc., Wallingford, CT, 2009.
-
(2009)
Gaussian 09, Revision B.01
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Scalmani, G.7
Barone, V.8
Mennucci, B.9
Petersson, G.A.10
Nakatsuji, H.11
Caricato, M.12
Li, X.13
Hratchian, H.P.14
Izmaylov, A.F.15
Bloino, J.16
Zheng, G.17
Sonnenberg, J.L.18
Hada, M.19
Ehara, M.20
Toyota, K.21
Fukuda, R.22
Hasegawa, J.23
Ishida, M.24
Nakajima, T.25
Honda, Y.26
Kitao, O.27
Nakai, H.28
Vreven, T.29
Montgomery, J.A.30
Peralta, J.E.31
Ogliaro, F.32
Bearpark, M.33
Heyd, J.J.34
Brothers, E.35
Kudin, K.N.36
Staroverov, V.N.37
Kobayashi, R.38
Normand, J.39
Raghavachari, K.40
Rendell, A.41
Burant, J.C.42
Iyengar, S.S.43
Tomasi, J.44
Cossi, M.45
Rega, N.46
Millam, J.M.47
Klene, M.48
Knox, J.E.49
Cross, J.B.50
Bakken, V.51
Adamo, C.52
Jaramillo, J.53
Gomperts, R.54
Stratmann, R.E.55
Yazyev, O.56
Austin, A.J.57
Cammi, R.58
Pomelli, C.59
Ochterski, J.W.60
Martin, R.L.61
Morokuma, K.62
Zakrzewski, V.G.63
Voth, G.A.64
Salvador, P.65
Dannenberg, J.J.66
Dapprich, S.67
Daniels, A.D.68
Farkas69
Foresman, J.B.70
Ortiz, J.V.71
Cioslowski, J.72
Fox, D.J.73
more..
-
83
-
-
77249090978
-
-
A quantum-chemical program package (with contributions from A. A. Auer; R. J. Bartlett; U. Benedikt; C. Berger; D. E. Bernholdt; Y. J. Bomble; L. Cheng; O. Christiansen; M. Heckert; O. Heun; C. Huber; T.-C. Jagau; D. Jonsson; J. Jusélius; K. Klein; W. J. Lauderdale; D. A. Matthews; T. Metzroth; L. A. Mück; D. P. O'Neill; D. R. Price; E. Prochnow; C. Puzzarini; K. Ruud; F. Schiffmann; W. Schwalbach; S. Stopkowicz; A. Tajti; J. Vázquez; F. Wang; J. D. Watts, and the integral packages MOLECULE (J. Almlöf; P. R. Taylor), PROPS (P. R. Taylor), ABACUS (T. Helgaker; H. J. Aa. Jensen; P. Jørgensen; J. Olsen), and ECP routines by A. V. Mitin; C. van Wüllen. (For the current version, see.)
-
Stanton, J. F.; Gauss, J.; Harding, M. E.; Szalay, P. G. CFOUR: Coupled-Cluster techniques for Computational Chemistry. A quantum-chemical program package (with contributions from A. A. Auer; R. J. Bartlett; U. Benedikt; C. Berger; D. E. Bernholdt; Y. J. Bomble; L. Cheng; O. Christiansen; M. Heckert; O. Heun; C. Huber; T.-C. Jagau; D. Jonsson; J. Jusélius; K. Klein; W. J. Lauderdale; D. A. Matthews; T. Metzroth; L. A. Mück; D. P. O'Neill; D. R. Price; E. Prochnow; C. Puzzarini; K. Ruud; F. Schiffmann; W. Schwalbach; S. Stopkowicz; A. Tajti; J. Vázquez; F. Wang; J. D. Watts, and the integral packages MOLECULE (J. Almlöf; P. R. Taylor), PROPS (P. R. Taylor), ABACUS (T. Helgaker; H. J. Aa. Jensen; P. Jørgensen; J. Olsen), and ECP routines by A. V. Mitin; C. van Wüllen. (For the current version, see http://www.cfour.de.)
-
CFOUR: Coupled-Cluster Techniques for Computational Chemistry
-
-
Stanton, J.F.1
Gauss, J.2
Harding, M.E.3
Szalay, P.G.4
-
84
-
-
4143095330
-
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
-
Kendall, R. A.; Dunning, J. T. H.; Harrison, R. J. Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions J. Chem. Phys. 1992, 96, 6796-6806
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 6796-6806
-
-
Kendall, R.A.1
Dunning, J.T.H.2
Harrison, R.J.3
-
89
-
-
0001231681
-
Microwave spectrum of nitrogen dioxide in excited vibrational states - Equilibrium structure
-
Morino, Y.; Tanimoto, M.; Saito, S.; Hirota, E.; Awata, R.; Tanaka, T. Microwave spectrum of nitrogen dioxide in excited vibrational states-Equilibrium structure J. Mol. Spectrosc. 1983, 98, 331-348
-
(1983)
J. Mol. Spectrosc.
, vol.98
, pp. 331-348
-
-
Morino, Y.1
Tanimoto, M.2
Saito, S.3
Hirota, E.4
Awata, R.5
Tanaka, T.6
-
91
-
-
0001627958
-
3 bands: Absolute line strength measurements
-
3 bands: Absolute line strength measurements J. Phys. Chem. 1987, 91, 2721-2726
-
(1987)
J. Phys. Chem.
, vol.91
, pp. 2721-2726
-
-
Friedl, R.R.1
Sander, S.P.2
-
92
-
-
33748586634
-
Study of nitrate radical by laser-induced fluorescence
-
Ishiwata, T.; Fujiwara, I.; Naruge, Y.; Obi, K.; Tanaka, I. Study of nitrate radical by laser-induced fluorescence J. Phys. Chem. 1983, 87, 1349-1352
-
(1983)
J. Phys. Chem.
, vol.87
, pp. 1349-1352
-
-
Ishiwata, T.1
Fujiwara, I.2
Naruge, Y.3
Obi, K.4
Tanaka, I.5
-
97
-
-
0001608093
-
Some surprising failures of Brueckner coupled cluster theory
-
Crawford, T. D.; Stanton, J. F. Some surprising failures of Brueckner coupled cluster theory J. Chem. Phys. 2000, 112, 7873-7879
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 7873-7879
-
-
Crawford, T.D.1
Stanton, J.F.2
-
100
-
-
0141788020
-
Theoretical study of the potential stability of the peroxo nitrate radical
-
Eisfeld, W.; Morokuma, K. Theoretical study of the potential stability of the peroxo nitrate radical J. Chem. Phys. 2003, 119, 4682-4688
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 4682-4688
-
-
Eisfeld, W.1
Morokuma, K.2
-
101
-
-
0037077680
-
Conformation-Dependent State Selectivity in O-O Cleavage of ONOONO: An "inorganic Cope Rearrangement" Helps Explain the Observed Negative Activation Energy in the Oxidation of Nitric Oxide by Dioxygen
-
Olson, L. P.; Kuwata, K. T.; Bartberger, M. D.; Houk, K. N. Conformation-Dependent State Selectivity in O-O Cleavage of ONOONO: An "Inorganic Cope Rearrangement" Helps Explain the Observed Negative Activation Energy in the Oxidation of Nitric Oxide by Dioxygen J. Am. Chem. Soc. 2002, 124, 9469-9475
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 9469-9475
-
-
Olson, L.P.1
Kuwata, K.T.2
Bartberger, M.D.3
Houk, K.N.4
-
102
-
-
0001208511
-
A matrix-isolation-infrared spectroscopic study of the reactions of nitric oxide with oxygen and ozone
-
Bhatia, S. C.; Hall, J. H. A matrix-isolation-infrared spectroscopic study of the reactions of nitric oxide with oxygen and ozone J. Phys. Chem. 1980, 84, 3255-3259
-
(1980)
J. Phys. Chem.
, vol.84
, pp. 3255-3259
-
-
Bhatia, S.C.1
Hall, J.H.2
-
103
-
-
84862201673
-
NOx Catalyzed Pathway of Stratospheric Ozone Depletion: A Coupled Cluster Investigation
-
Dutta, A. K.; Vaval, N.; Pal, S. NOx Catalyzed Pathway of Stratospheric Ozone Depletion: A Coupled Cluster Investigation. J. Chem. Theory Comput. 8, 1895-1901.
-
J. Chem. Theory Comput.
, vol.8
, pp. 1895-1901
-
-
Dutta, A.K.1
Vaval, N.2
Pal, S.3
-
104
-
-
33751553699
-
Ab initio self-consistent field study of the vibrational spectra for nitrate radical geometric isomers
-
Morris, V. R.; Bhatia, S. C.; Hall, J. H. Ab initio self-consistent field study of the vibrational spectra for nitrate radical geometric isomers J. Phys. Chem. 1990, 94, 7414-7418
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 7414-7418
-
-
Morris, V.R.1
Bhatia, S.C.2
Hall, J.H.3
-
106
-
-
36049042222
-
Benchmark full configuration interaction and equation-of-motion coupled-cluster model with single and double substitutions for ionized systems results for prototypical charge transfer systems: Noncovalent ionized dimers
-
Piotr, A. P.; Stephen, A. A.; Stephen, E. B.; Anna, I. K.; Sherrill, C. D. Benchmark full configuration interaction and equation-of-motion coupled-cluster model with single and double substitutions for ionized systems results for prototypical charge transfer systems: Noncovalent ionized dimers J. Chem. Phys. 2007, 127, 164110
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 164110
-
-
Piotr, A.P.1
Stephen, A.A.2
Stephen, E.B.3
Anna, I.K.4
Sherrill, C.D.5
-
107
-
-
50249115112
-
Charge localization and Jahn-Teller distortions in the benzene dimer cation
-
Pieniazek, P. A.; Bradforth, S. E.; Krylov, A. I. Charge localization and Jahn-Teller distortions in the benzene dimer cation J. Chem. Phys. 2008, 129, 074104-11
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 074104-074111
-
-
Pieniazek, P.A.1
Bradforth, S.E.2
Krylov, A.I.3
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