-
1
-
-
53549106911
-
Predictive electronic and vibrational many-body methods for molecules and macromolecules
-
Hirata S., and Yagi K. Predictive electronic and vibrational many-body methods for molecules and macromolecules. Chem. Phys. Lett. 464 (2008) 123-134
-
(2008)
Chem. Phys. Lett.
, vol.464
, pp. 123-134
-
-
Hirata, S.1
Yagi, K.2
-
2
-
-
33847389465
-
Coupled-cluster theory in quantum chemistry
-
Bartlett R.J., and Musial M. Coupled-cluster theory in quantum chemistry. Rev. Mod. Phys. 79 (2007) 291-352
-
(2007)
Rev. Mod. Phys.
, vol.79
, pp. 291-352
-
-
Bartlett, R.J.1
Musial, M.2
-
5
-
-
33746614482
-
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
-
Dunning Jr. T.H. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen. J. Chem. Phys. 90 (1989) 1007-1023
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007-1023
-
-
Dunning Jr., T.H.1
-
6
-
-
0542375353
-
Atomic natural orbital (ANO) basis-sets for quantum-chemical calculations
-
Almlöf J., and Taylor P.R. Atomic natural orbital (ANO) basis-sets for quantum-chemical calculations. Adv. Quantum Chem. 22 (1991) 301-373
-
(1991)
Adv. Quantum Chem.
, vol.22
, pp. 301-373
-
-
Almlöf, J.1
Taylor, P.R.2
-
7
-
-
0038910690
-
Density-matrix averaged atomic natural orbital (ANO) basis-sets for correlated molecular wave-functions. IV. Medium-size basis-sets for the atoms H-Kr
-
Pierloot K., Dumez B., Widmark P.-O., and Roos B.O. Density-matrix averaged atomic natural orbital (ANO) basis-sets for correlated molecular wave-functions. IV. Medium-size basis-sets for the atoms H-Kr. Theor. Chim. Acta 90 (1995) 87-114
-
(1995)
Theor. Chim. Acta
, vol.90
, pp. 87-114
-
-
Pierloot, K.1
Dumez, B.2
Widmark, P.-O.3
Roos, B.O.4
-
8
-
-
0347007668
-
Application of systematic sequences of wave functions to the water dimer
-
Feller D. Application of systematic sequences of wave functions to the water dimer. J. Chem. Phys. 96 (1992) 6104-6114
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 6104-6114
-
-
Feller, D.1
-
9
-
-
0000724478
-
Basis-set convergence of correlated calculations on water
-
Helgaker T., Klopper W., Koch H., and Noga J. Basis-set convergence of correlated calculations on water. J. Chem. Phys. 106 (1997) 9639-9646
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 9639-9646
-
-
Helgaker, T.1
Klopper, W.2
Koch, H.3
Noga, J.4
-
10
-
-
22944467874
-
The extrapolation of one-electron basis sets in electronic structure calculations: how it should work and how it can be made to work
-
Schwenke D. The extrapolation of one-electron basis sets in electronic structure calculations: how it should work and how it can be made to work. J. Chem. Phys. 122 (2005) 014107
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 014107
-
-
Schwenke, D.1
-
11
-
-
36149020283
-
Importance of angular correlations between atomic electrons
-
Schwartz C. Importance of angular correlations between atomic electrons. Phys. Rev. 126 (1962) 1015-1019
-
(1962)
Phys. Rev.
, vol.126
, pp. 1015-1019
-
-
Schwartz, C.1
-
12
-
-
0000570439
-
Rates of convergence of the partial-wave expansions of atomic correlation energies
-
Kutzelnigg W., and Morgan III J.D. Rates of convergence of the partial-wave expansions of atomic correlation energies. J. Chem. Phys. 96 (1992) 4484-4508
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 4484-4508
-
-
Kutzelnigg, W.1
Morgan III, J.D.2
-
13
-
-
84980086883
-
On the eigenfunctions of many-particle systems in quantum mechanics
-
Kato T. On the eigenfunctions of many-particle systems in quantum mechanics. Commun. Pure Appl. Math. 10 (1957) 151-177
-
(1957)
Commun. Pure Appl. Math.
, vol.10
, pp. 151-177
-
-
Kato, T.1
-
14
-
-
0001436452
-
Cusp conditions for molecular wavefunctions
-
Pack R.T., and Beyers Brown W. Cusp conditions for molecular wavefunctions. J. Chem. Phys. 45 (1966) 556-559
-
(1966)
J. Chem. Phys.
, vol.45
, pp. 556-559
-
-
Pack, R.T.1
Beyers Brown, W.2
-
15
-
-
46749097570
-
Second order coalescence conditions of molecular wave functions
-
Tew D.P. Second order coalescence conditions of molecular wave functions. J. Chem. Phys. 129 (2008) 014104
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 014104
-
-
Tew, D.P.1
-
16
-
-
0348215956
-
Neue Berechnung der Energie des Heliums im Grundzustande, sowie des tiefsten Terms von Ortho-Helium
-
Hylleraas E.A. Neue Berechnung der Energie des Heliums im Grundzustande, sowie des tiefsten Terms von Ortho-Helium. Z. Phys. 54 (1929) 347-366
-
(1929)
Z. Phys.
, vol.54
, pp. 347-366
-
-
Hylleraas, E.A.1
-
17
-
-
0002818797
-
The Schrödinger two-electron atomic problem
-
Hylleraas E.A. The Schrödinger two-electron atomic problem. Adv. Quantum Chem. 1 (1964) 1-33
-
(1964)
Adv. Quantum Chem.
, vol.1
, pp. 1-33
-
-
Hylleraas, E.A.1
-
19
-
-
0000600475
-
12-Dependent terms in the wave function as closed sums of partial wave amplitudes for large l
-
12-Dependent terms in the wave function as closed sums of partial wave amplitudes for large l. Theor. Chim. Acta 68 (1985) 445-469
-
(1985)
Theor. Chim. Acta
, vol.68
, pp. 445-469
-
-
Kutzelnigg, W.1
-
21
-
-
33746216303
-
R12 methods in explicitly correlated molecular electronic structure theory
-
Klopper W., Manby F.R., Ten-no S., and Valeev E.F. R12 methods in explicitly correlated molecular electronic structure theory. Int. Rev. Phys. Chem. 25 (2006) 427-468
-
(2006)
Int. Rev. Phys. Chem.
, vol.25
, pp. 427-468
-
-
Klopper, W.1
Manby, F.R.2
Ten-no, S.3
Valeev, E.F.4
-
22
-
-
56049122242
-
Quantitative quantum chemistry
-
Helgaker T., Klopper W., and Tew D.P. Quantitative quantum chemistry. Mol. Phys. 106 (2008) 2107-2143
-
(2008)
Mol. Phys.
, vol.106
, pp. 2107-2143
-
-
Helgaker, T.1
Klopper, W.2
Tew, D.P.3
-
23
-
-
0042451072
-
Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. I. General theory
-
Kutzelnigg W., and Klopper W. Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. I. General theory. J. Chem. Phys. 94 (1991) 1985-2001
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 1985-2001
-
-
Kutzelnigg, W.1
Klopper, W.2
-
24
-
-
0030598337
-
Towards the accurate computation of properties of transition metal compounds: the binding energy of ferrocene
-
Klopper W., and Lüthi H.P. Towards the accurate computation of properties of transition metal compounds: the binding energy of ferrocene. Chem. Phys. Lett. 262 (1996) 546-552
-
(1996)
Chem. Phys. Lett.
, vol.262
, pp. 546-552
-
-
Klopper, W.1
Lüthi, H.P.2
-
25
-
-
0037063502
-
Estimates of the ab initio limit for π-π interactions: the benzene dimer
-
Sinnokrot M.O., Valeev E.F., and Sherrill C.D. Estimates of the ab initio limit for π-π interactions: the benzene dimer. J. Am. Chem. Soc. 124 (2002) 10887-10893
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 10887-10893
-
-
Sinnokrot, M.O.1
Valeev, E.F.2
Sherrill, C.D.3
-
26
-
-
0037091216
-
Explicitly correlated second-order Moller-Plesset methods with auxiliary basis sets
-
Klopper W., and Samson C.C.M. Explicitly correlated second-order Moller-Plesset methods with auxiliary basis sets. J. Chem. Phys. 116 (2002) 6397-6410
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 6397-6410
-
-
Klopper, W.1
Samson, C.C.M.2
-
27
-
-
4444367231
-
Improving on the resolution of the identity in linear R12 ab initio theories
-
Valeev E.F. Improving on the resolution of the identity in linear R12 ab initio theories. Chem. Phys. Lett. 395 (2004) 190-195
-
(2004)
Chem. Phys. Lett.
, vol.395
, pp. 190-195
-
-
Valeev, E.F.1
-
28
-
-
3142707293
-
Explicitly correlated second order perturbation theory: introduction of a rational generator and numerical quadratures
-
Ten-no S. Explicitly correlated second order perturbation theory: introduction of a rational generator and numerical quadratures. J. Chem. Phys. 121 (2004) 117-129
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 117-129
-
-
Ten-no, S.1
-
29
-
-
5744249665
-
Initiation of explicitly correlated Slater-type geminal theory
-
Ten-no S. Initiation of explicitly correlated Slater-type geminal theory. Chem. Phys. Lett. 398 (2004) 56-61
-
(2004)
Chem. Phys. Lett.
, vol.398
, pp. 56-61
-
-
Ten-no, S.1
-
30
-
-
30544447979
-
Alternative formulation of the matrix elements in MP2-R12 theory
-
Kedžuch S., Milko M., and Noga J. Alternative formulation of the matrix elements in MP2-R12 theory. Int. J. Quantum Chem. 105 (2005) 929-936
-
(2005)
Int. J. Quantum Chem.
, vol.105
, pp. 929-936
-
-
Kedžuch, S.1
Milko, M.2
Noga, J.3
-
32
-
-
36449003616
-
Coupled cluster theory that takes care of the correlation cusp by inclusion of linear terms in the interelectronic coordinates
-
Noga J., and Kutzelnigg W. Coupled cluster theory that takes care of the correlation cusp by inclusion of linear terms in the interelectronic coordinates. J. Chem. Phys. 101 (1994) 7738-7762
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 7738-7762
-
-
Noga, J.1
Kutzelnigg, W.2
-
34
-
-
50249127772
-
Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations
-
Shiozaki T., Kamiya M., Hirata S., and Valeev E.F. Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations. J. Chem. Phys. 129 (2008) 071101
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 071101
-
-
Shiozaki, T.1
Kamiya, M.2
Hirata, S.3
Valeev, E.F.4
-
35
-
-
59949105902
-
Higher-order explicitly correlated coupled-cluster methods
-
Shiozaki T., Kamiya M., Hirata S., and Valeev E.F. Higher-order explicitly correlated coupled-cluster methods. J. Chem. Phys. 130 (2009) 054101
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 054101
-
-
Shiozaki, T.1
Kamiya, M.2
Hirata, S.3
Valeev, E.F.4
-
36
-
-
57149144057
-
2 polymorphs of solid formic acid
-
2 polymorphs of solid formic acid. J. Chem. Phys. 129 (2008) 204104
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 204104
-
-
Hirata, S.1
-
37
-
-
0002809651
-
Møller-Plesset calculations taking care of the correlation cusp
-
Klopper W., and Kutzelnigg W. Møller-Plesset calculations taking care of the correlation cusp. Chem. Phys. Lett. 134 (1987) 17-22
-
(1987)
Chem. Phys. Lett.
, vol.134
, pp. 17-22
-
-
Klopper, W.1
Kutzelnigg, W.2
-
38
-
-
34447280427
-
Accurate quantum-chemical calculations using Gaussian-type geminal and Gaussian-type orbital basis sets: applications to atoms and diatomics
-
Dahle P., Helgaker T., Jonsson D., and Taylor P.R. Accurate quantum-chemical calculations using Gaussian-type geminal and Gaussian-type orbital basis sets: applications to atoms and diatomics. Phys. Chem. Chem. Phys. 9 (2007) 3112-3126
-
(2007)
Phys. Chem. Chem. Phys.
, vol.9
, pp. 3112-3126
-
-
Dahle, P.1
Helgaker, T.2
Jonsson, D.3
Taylor, P.R.4
-
39
-
-
34247394651
-
Frequency-dependent nonlinear optical properties with explicitly correlated coupled-cluster response theory using the CCSD(R12) model
-
Neiss C., and Hättig C. Frequency-dependent nonlinear optical properties with explicitly correlated coupled-cluster response theory using the CCSD(R12) model. J. Chem. Phys. 126 (2007) 154101
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 154101
-
-
Neiss, C.1
Hättig, C.2
-
41
-
-
34547647924
-
New correlation factors for explicitly correlated electronic wave functions
-
Tew D.P., and Klopper W. New correlation factors for explicitly correlated electronic wave functions. J. Chem. Phys. 123 (2005) 074101
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 074101
-
-
Tew, D.P.1
Klopper, W.2
-
42
-
-
33846112555
-
Combining explicitly correlated R12 and Gaussian geminal electronic structure theories
-
Valeev E.F. Combining explicitly correlated R12 and Gaussian geminal electronic structure theories. J. Chem. Phys. 125 (2006) 244106
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 244106
-
-
Valeev, E.F.1
-
43
-
-
33846108369
-
New implementation of second-order Møller-Plesset perturbation theory with an analytic Slater-type geminal
-
Ten-no S. New implementation of second-order Møller-Plesset perturbation theory with an analytic Slater-type geminal. J. Chem. Phys. 126 (2007) 014108
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 014108
-
-
Ten-no, S.1
-
44
-
-
3242888386
-
-
Sandia National Laboratories, Livermore, CA
-
Janssen C.L., Nielsen I.B., Leininger M.L., Valeev E.F., and Seidl E.T. mpqc, the massively parallel quantum chemistry program, version 3.0.0α (2006), Sandia National Laboratories, Livermore, CA
-
(2006)
mpqc, the massively parallel quantum chemistry program, version 3.0.0α
-
-
Janssen, C.L.1
Nielsen, I.B.2
Leininger, M.L.3
Valeev, E.F.4
Seidl, E.T.5
-
45
-
-
69549123672
-
-
Ahlrichs, R, Bär, M, Baron, H.-P, Bauernschmitt, R, Böcker, S, Crawford, N, Deglmann, P, Ehrig, M, Eichkorn, K, Elliott, S, Furche, F, Haase, F, Häser, M, Hättig, C, Hellweg, A, Horn, H, Huber, C, Huniar, U, Kattannek, M, Köhn, A, Kölmel, C, Kollwitz, M, May, K, Nava, P, Ochsenfeld, C, Öhm, H, Patzelt, H, Rappoport, D, Rubner, O, Schäfer, A, Schneider, U, Sierka, M, Treutler, O, Unterreiner, B, von Arnim, M, Weigend, F, Weis, P, Weiss, H. turbomole, version 5.9. Universität Karlsruhe, Karlsruhe, Germany, 2006
-
Ahlrichs, R., Bär, M., Baron, H.-P., Bauernschmitt, R., Böcker, S., Crawford, N., Deglmann, P., Ehrig, M., Eichkorn, K., Elliott, S., Furche, F., Haase, F., Häser, M., Hättig, C., Hellweg, A., Horn, H., Huber, C., Huniar, U., Kattannek, M., Köhn, A., Kölmel, C., Kollwitz, M., May, K., Nava, P., Ochsenfeld, C., Öhm, H., Patzelt, H., Rappoport, D., Rubner, O., Schäfer, A., Schneider, U., Sierka, M., Treutler, O., Unterreiner, B., von Arnim, M., Weigend, F., Weis, P., Weiss, H. turbomole, version 5.9. Universität Karlsruhe, Karlsruhe, Germany, 2006.
-
-
-
-
46
-
-
69549091409
-
-
Werner, H.-J, Knowles, P.J, Lindh, R, Manby, F.R, Schütz, M, Celani, P, Korona, T, Mitrushenkov, A, Rauhut, G, Adler, T.B, Amos, R.D, Bernhardsson, A, Berning, A, Cooper, D.L, Deegan, M. J. O, Dobbyn, A.J, Eckert, F, Goll, E, Hampel, C, Hetzer, G, Hrenar, T, Knizia, G, Köppl, C, Liu, Y, Lloyd, A.W, Mata, R.A, May, A.J, McNicholas, S.J, Meyer, W, Mura, M.E, Nicklass, A, Palmieri, P, Pflüger, K, Pitzer, R, Reiher, M, Schumann, U, Stoll, H, Stone, A.J, Tarroni, R, Thorsteinsson, T, Wang, M, Wolf, A. Molpro, version 2008.1, a package of ab initio programs, Cardiff University, Cardiff, UK, see, 2008
-
Werner, H.-J., Knowles, P.J., Lindh, R., Manby, F.R., Schütz, M., Celani, P., Korona, T., Mitrushenkov, A., Rauhut, G., Adler, T.B., Amos, R.D., Bernhardsson, A., Berning, A., Cooper, D.L., Deegan, M. J. O., Dobbyn, A.J., Eckert, F., Goll, E., Hampel, C., Hetzer, G., Hrenar, T., Knizia, G., Köppl, C., Liu, Y., Lloyd, A.W., Mata, R.A., May, A.J., McNicholas, S.J., Meyer, W., Mura, M.E., Nicklass, A., Palmieri, P., Pflüger, K., Pitzer, R., Reiher, M., Schumann, U., Stoll, H., Stone, A.J., Tarroni, R., Thorsteinsson, T., Wang, M., Wolf, A. Molpro, version 2008.1, a package of ab initio programs, Cardiff University, Cardiff, UK, see http://www.molpro.net, 2008.
-
-
-
-
47
-
-
69549107289
-
-
DALTON, A molecular electronic structure program, release 2.0 2005, see
-
DALTON, A molecular electronic structure program, release 2.0 2005, see http://www.kjemi.uio.no/software/dalton/dalton.html.
-
-
-
-
48
-
-
69549129103
-
-
GELLAN, A hierarchical quantum chemistry program, Nagoya University
-
GELLAN, A hierarchical quantum chemistry program, Nagoya University.
-
-
-
-
50
-
-
35248882601
-
Basis set limits of the second order Møller-Plesset correlation energies of water, methane, acetylene, ethylene, and benzene
-
Yamaki D., Koch H., and Ten-no S. Basis set limits of the second order Møller-Plesset correlation energies of water, methane, acetylene, ethylene, and benzene. J. Chem. Phys. 127 (2007) 144104
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 144104
-
-
Yamaki, D.1
Koch, H.2
Ten-no, S.3
-
51
-
-
0141453130
-
12 Møller-Plesset perturbation theory
-
12 Møller-Plesset perturbation theory. J. Chem. Phys. 119 (2003) 4607-4613
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 4607-4613
-
-
Manby, F.R.1
-
52
-
-
0141956332
-
Density fitting for the decomposition of three-electron integrals in explicitly correlated electronic structure theory
-
Ten-no S., and Manby F.R. Density fitting for the decomposition of three-electron integrals in explicitly correlated electronic structure theory. J. Chem. Phys. 119 (2003) 5358-5363
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 5358-5363
-
-
Ten-no, S.1
Manby, F.R.2
-
53
-
-
32044436959
-
Explicitly correlated second-order perturbation theory using density fitting and local approximations
-
Werner H.-J., and Manby F.R. Explicitly correlated second-order perturbation theory using density fitting and local approximations. J. Chem. Phys. 124 (2006) 054114
-
(2006)
J. Chem. Phys.
, vol.124
, pp. 054114
-
-
Werner, H.-J.1
Manby, F.R.2
-
54
-
-
51749086602
-
Eliminating the domain error in local explicitly correlated second-order Møller-Plesset perturbation theory
-
Werner H.-J. Eliminating the domain error in local explicitly correlated second-order Møller-Plesset perturbation theory. J. Chem. Phys. 129 (2008) 101103
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 101103
-
-
Werner, H.-J.1
-
55
-
-
3242881902
-
Second-order Møller-Plesset theory with linear R12 terms (MP2-R12) revisited: auxiliary basis set method and massively parallel implementation
-
Valeev E.F., and Janssen C.L. Second-order Møller-Plesset theory with linear R12 terms (MP2-R12) revisited: auxiliary basis set method and massively parallel implementation. J. Chem. Phys. 121 (2004) 1214-1227
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 1214-1227
-
-
Valeev, E.F.1
Janssen, C.L.2
-
56
-
-
59349098508
-
On the one-particle basis set relaxation in R12 based theories
-
Noga J., and Šimunek J. On the one-particle basis set relaxation in R12 based theories. Chem. Phys. 356 (2009) 1-6
-
(2009)
Chem. Phys.
, vol.356
, pp. 1-6
-
-
Noga, J.1
Šimunek, J.2
-
57
-
-
0004204999
-
Recent Advances in Computational Chemistry
-
Bartlett R.J. (Ed), World Scientific, Singapore
-
Noga J., Klopper W., and Kutzelnigg W. Recent Advances in Computational Chemistry. In: Bartlett R.J. (Ed). Asian Industrializaization: Changing Economic Strutures Vol. 3 (1997), World Scientific, Singapore 1-48
-
(1997)
Asian Industrializaization: Changing Economic Strutures
, vol.3
, pp. 1-48
-
-
Noga, J.1
Klopper, W.2
Kutzelnigg, W.3
-
58
-
-
0000313967
-
Explicitly correlated R12 coupled cluster calculations for open shell systems
-
Noga J., and Valiron P. Explicitly correlated R12 coupled cluster calculations for open shell systems. Chem. Phys. Lett. 324 (2000) 166-174
-
(2000)
Chem. Phys. Lett.
, vol.324
, pp. 166-174
-
-
Noga, J.1
Valiron, P.2
-
59
-
-
0035425521
-
The accuracy of atomization energies from explicitly correlated coupled-cluster calculations
-
Noga J., Valiron P., and Klopper W. The accuracy of atomization energies from explicitly correlated coupled-cluster calculations. J. Chem. Phys. 115 (2001) 2022-2032
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 2022-2032
-
-
Noga, J.1
Valiron, P.2
Klopper, W.3
-
60
-
-
43149101630
-
Explicitly correlated coupled cluster F12 theory with single and double excitations
-
Noga J., Kedžuch S., Šimunek J., and Ten-no S. Explicitly correlated coupled cluster F12 theory with single and double excitations. J. Chem. Phys. 128 (2008) 174103
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 174103
-
-
Noga, J.1
Kedžuch, S.2
Šimunek, J.3
Ten-no, S.4
-
63
-
-
34147210792
-
Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets
-
Tew D.P., Klopper W., Neiss C., and Hättig C. Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets. Phys. Chem. Chem. Phys. 9 (2007) 1921-1930
-
(2007)
Phys. Chem. Chem. Phys.
, vol.9
, pp. 1921-1930
-
-
Tew, D.P.1
Klopper, W.2
Neiss, C.3
Hättig, C.4
-
64
-
-
36549094083
-
A coupled-cluster approach with triple excitations
-
Lee Y.S., Kucharski S.A., and Bartlett R.J. A coupled-cluster approach with triple excitations. J. Chem. Phys. 81 (1984) 5906-5912
-
(1984)
J. Chem. Phys.
, vol.81
, pp. 5906-5912
-
-
Lee, Y.S.1
Kucharski, S.A.2
Bartlett, R.J.3
-
65
-
-
37249022012
-
Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation
-
Valeev E.F. Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation. Phys. Chem. Chem. Phys. 10 (2008) 106-113
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 106-113
-
-
Valeev, E.F.1
-
66
-
-
44949173005
-
Variational formulation of perturbative explicitly-correlated coupled-cluster methods
-
Torheyden M., and Valeev E.F. Variational formulation of perturbative explicitly-correlated coupled-cluster methods. Phys. Chem. Chem. Phys. 10 (2008) 3410-3420
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 3410-3420
-
-
Torheyden, M.1
Valeev, E.F.2
-
68
-
-
37149036190
-
A simple and efficient CCSD(T)-F12 approximation
-
Adler T.B., Knizia G., and Werner H.-J. A simple and efficient CCSD(T)-F12 approximation. J. Chem. Phys. 127 (2007) 221106
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 221106
-
-
Adler, T.B.1
Knizia, G.2
Werner, H.-J.3
-
69
-
-
38949139426
-
A diagonal orbital-invariant explicitly-correlated coupled-cluster method
-
Tew D.P., Klopper W., and Hättig C. A diagonal orbital-invariant explicitly-correlated coupled-cluster method. Chem. Phys. Lett. 452 (2008) 326-332
-
(2008)
Chem. Phys. Lett.
, vol.452
, pp. 326-332
-
-
Tew, D.P.1
Klopper, W.2
Hättig, C.3
-
70
-
-
44949203528
-
Implementation of the CCSD(T)-F12 method using cusp conditions
-
Bokhan D., Ten-no S., and Noga J. Implementation of the CCSD(T)-F12 method using cusp conditions. Phys. Chem. Chem. Phys. 10 (2008) 3320-3326
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 3320-3326
-
-
Bokhan, D.1
Ten-no, S.2
Noga, J.3
-
71
-
-
0345566357
-
Tensor contraction engine: abstraction and automated parallel implementation of configuration-interaction, coupled-cluster, and many-body perturbation theories
-
Hirata S. Tensor contraction engine: abstraction and automated parallel implementation of configuration-interaction, coupled-cluster, and many-body perturbation theories. J. Phys. Chem. A 107 (2003) 9887-9897
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 9887-9897
-
-
Hirata, S.1
-
72
-
-
3142692593
-
Higher-order equation-of-motion coupled-cluster methods
-
Hirata S. Higher-order equation-of-motion coupled-cluster methods. J. Chem. Phys. 121 (2004) 51-59
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 51-59
-
-
Hirata, S.1
-
73
-
-
33747588828
-
Symbolic algebra in quantum chemistry
-
Hirata S. Symbolic algebra in quantum chemistry. Theor. Chem. Acc. 116 (2006) 2-17
-
(2006)
Theor. Chem. Acc.
, vol.116
, pp. 2-17
-
-
Hirata, S.1
-
74
-
-
0035880942
-
Higher excitations in coupled-cluster theory
-
Kállay M., and Surján P.R. Higher excitations in coupled-cluster theory. J. Chem. Phys. 115 (2001) 2945-2954
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 2945-2954
-
-
Kállay, M.1
Surján, P.R.2
-
75
-
-
57149135964
-
Implementation of the full explicitly correlated coupled-cluster singles and doubles model CCSD-F12 with optimally reduced auxiliary basis dependence
-
Köhn A., Richings G.W., and Tew D.P. Implementation of the full explicitly correlated coupled-cluster singles and doubles model CCSD-F12 with optimally reduced auxiliary basis dependence. J. Chem. Phys. 129 (2008) 201103
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 201103
-
-
Köhn, A.1
Richings, G.W.2
Tew, D.P.3
-
76
-
-
0041378200
-
Analytic first derivatives for general coupled-cluster and configuration interaction models
-
Kállay M., Gauss J., and Szalay P.G. Analytic first derivatives for general coupled-cluster and configuration interaction models. J. Chem. Phys. 119 (2003) 2991-3004
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 2991-3004
-
-
Kállay, M.1
Gauss, J.2
Szalay, P.G.3
-
77
-
-
2342590152
-
Analytic second derivatives for general coupled-cluster and configuration-interaction models
-
Kállay M., and Gauss J. Analytic second derivatives for general coupled-cluster and configuration-interaction models. J. Chem. Phys. 120 (2004) 6841-6848
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 6841-6848
-
-
Kállay, M.1
Gauss, J.2
-
78
-
-
35548974741
-
Grid-based Hartree-Fock solutions of polyatomic molecules
-
Shiozaki T., and Hirata S. Grid-based Hartree-Fock solutions of polyatomic molecules. Phys. Rev. A 76 (2007) 040503R
-
(2007)
Phys. Rev. A
, vol.76
-
-
Shiozaki, T.1
Hirata, S.2
|