-
1
-
-
0001701339
-
-
10.1016/0009-2614(83)80703-9
-
P. Pulay, Chem. Phys. Lett. 100 151 (1983). 10.1016/0009-2614(83)80703-9
-
(1983)
Chem. Phys. Lett.
, vol.100
, pp. 151
-
-
Pulay, P.1
-
8
-
-
0038251898
-
-
10.1016/S0009-2614(00)00066-X
-
M. Schtz and H. J. Werner, Chem. Phys. Lett. 318, 370 (2000). 10.1016/S0009-2614(00)00066-X
-
(2000)
Chem. Phys. Lett.
, vol.318
, pp. 370
-
-
Schtz, M.1
Werner, H.J.2
-
9
-
-
0037618360
-
Low-order scaling local electron correlation methods. IV. Linear scaling local coupled-cluster (LCCSD)
-
DOI 10.1063/1.1330207
-
M. Schtz and H. J. Werner, J. Chem. Phys. 114, 661 (2001). 10.1063/1.1330207 (Pubitemid 32138502)
-
(2001)
Journal of Chemical Physics
, vol.114
, Issue.2
, pp. 661-681
-
-
Schutz, M.1
Werner, H.-J.2
-
10
-
-
36849101662
-
-
10.1063/1.1679283
-
W. Meyer, J. Chem. Phys. 58, 1017 (1973). 10.1063/1.1679283
-
(1973)
J. Chem. Phys.
, vol.58
, pp. 1017
-
-
Meyer, W.1
-
13
-
-
84987082509
-
-
10.1002/qua.560050839
-
W. Meyer, Int. J. Quantum Chem. S5, 341 (1971). 10.1002/qua.560050839
-
(1971)
Int. J. Quantum Chem.
, vol.5
, pp. 341
-
-
Meyer, W.1
-
14
-
-
0000404965
-
-
10.1063/1.430638
-
R. Ahlrichs, F. Driessler, H. Lischka, V. Staemmler, and W. Kutzelnigg, J. Chem. Phys. 62, 1235 (1975). 10.1063/1.430638
-
(1975)
J. Chem. Phys.
, vol.62
, pp. 1235
-
-
Ahlrichs, R.1
Driessler, F.2
Lischka, H.3
Staemmler, V.4
Kutzelnigg, W.5
-
22
-
-
42949104011
-
Frozen natural orbital coupled-cluster theory: Forces and application to decomposition of nitroethane
-
DOI 10.1063/1.2902285
-
A. G. Taube and R. J. Bartlett, J. Chem. Phys. 128, 164101 (2008). 10.1063/1.2902285 (Pubitemid 351620492)
-
(2008)
Journal of Chemical Physics
, vol.128
, Issue.16
, pp. 164101
-
-
Taube, A.G.1
Bartlett, R.J.2
-
23
-
-
75749133637
-
-
10.1063/1.3276630
-
A. Landau, K. Khistyaev, S. Dolgikh, and A. I. Krylov, J. Chem. Phys. 132, 014109 (2010). 10.1063/1.3276630
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 014109
-
-
Landau, A.1
Khistyaev, K.2
Dolgikh, S.3
Krylov, A.I.4
-
25
-
-
38849155244
-
Local correlation methods with a natural localized molecular orbital basis
-
DOI 10.1080/00268970701628209, PII 785140762, A Special Issue in Honour of Professor Peter Pulay
-
R. A. Mata and H. J. Werner, Mol. Phys. 105, 2753 (2007). 10.1080/00268970701628209 (Pubitemid 351194987)
-
(2007)
Molecular Physics
, vol.105
, Issue.19-22
, pp. 2753-2761
-
-
Mata, R.A.1
Werner, H.-J.2
-
26
-
-
36849099978
-
-
10.1063/1.1679012
-
J. L. Whitten, J. Chem. Phys. 58, 4496 (1973). 10.1063/1.1679012
-
(1973)
J. Chem. Phys.
, vol.58
, pp. 4496
-
-
Whitten, J.L.1
-
31
-
-
34249036762
-
Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals
-
DOI 10.1063/1.2736701
-
F. Aquilante, T. B. Pedersen, and R. Lindh, J. Chem. Phys. 126, 194106 (2007). 10.1063/1.2736701 (Pubitemid 46795426)
-
(2007)
Journal of Chemical Physics
, vol.126
, Issue.19
, pp. 194106
-
-
Aquilante, F.1
Pedersen, T.B.2
Lindh, R.3
-
32
-
-
36348979989
-
Quartic scaling evaluation of canonical scaled opposite spin second-order Møller-Plesset correlation energy using Cholesky decompositions
-
DOI 10.1016/j.cplett.2007.10.087, PII S0009261407014728
-
F. Aquilante and T. B. Pedersen, Chem. Phys. Lett. 449, 354 (2007). 10.1016/j.cplett.2007.10.087 (Pubitemid 350160618)
-
(2007)
Chemical Physics Letters
, vol.449
, Issue.4-6
, pp. 354-357
-
-
Aquilante, F.1
Pedersen, T.B.2
-
36
-
-
0141453130
-
-
10.1063/1.1594713
-
F. R. Manby, J. Chem. Phys. 119, 4607 (2003). 10.1063/1.1594713
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 4607
-
-
Manby, F.R.1
-
37
-
-
79551586174
-
-
MOLPRO, a package of ab initio programs designed by, version 2009.1
-
MOLPRO, a package of ab initio programs designed by H.-J. Werner and P. J. Knowles, version 2009.1, R. Lindh, F. R. Manby, M. Schtz, see http://www.molpro.net.
-
-
-
Werner, H.-J.1
Knowles, P.J.2
Lindh, R.3
Manby, F.R.4
Schtz, M.5
-
39
-
-
33750021405
-
Multireference correlation in long molecules with the quadratic scaling density matrix renormalization group
-
DOI 10.1063/1.2345196
-
J. Hachmann, W. Cardoen, and G. K. L. Chan, J. Chem. Phys. 125, 144101 (2006). 10.1063/1.2345196 (Pubitemid 44570767)
-
(2006)
Journal of Chemical Physics
, vol.125
, Issue.14
, pp. 144101
-
-
Hachmann, J.1
Cardoen, W.2
Chan, G.K.-L.3
-
40
-
-
70349431288
-
-
10.1088/1367-2630/11/8/083026
-
F. Mezzacapo, N. Schuch, M. Boninsegni, and J. I. Cirac, New J. Phys. 11, 083026 (2009). 10.1088/1367-2630/11/8/083026
-
(2009)
New J. Phys.
, vol.11
, pp. 083026
-
-
Mezzacapo, F.1
Schuch, N.2
Boninsegni, M.3
Cirac, J.I.4
-
41
-
-
77954694218
-
-
10.1103/PhysRevB.80.245116
-
H. J. Changlani, J. M. Kinder, C. J. Umrigar, and G. K. L. Chan, Phys. Rev. B 80, 245116 (2009). 10.1103/PhysRevB.80.245116
-
(2009)
Phys. Rev. B
, vol.80
, pp. 245116
-
-
Changlani, H.J.1
Kinder, J.M.2
Umrigar, C.J.3
Chan, G.K.L.4
-
42
-
-
0002342415
-
-
10.1016/0009-2614(85)85003-X
-
S. Saeb and P. Pulay, Chem. Phys. Lett. 113, 13 (1985). 10.1016/0009-2614(85)85003-X
-
(1985)
Chem. Phys. Lett.
, vol.113
, pp. 13
-
-
Saeb, S.1
Pulay, P.2
-
46
-
-
33751029771
-
-
10.1007/BF01397032
-
E. A. Hylleraas, Z. Phys. 65, 209 (1930). 10.1007/BF01397032
-
(1930)
Z. Phys.
, vol.65
, pp. 209
-
-
Hylleraas, E.A.1
-
48
-
-
79551590840
-
-
DALTON, a molecular electronic structure program, release 2.0
-
C. Angeli, K. L. Bal, and V. Bakken (2005), DALTON, a molecular electronic structure program, release 2.0, http://www.kjemi.uio.no/software/ dalton/dalton.html.
-
(2005)
-
-
Angeli, C.1
Bal, K.L.2
Bakken, V.3
-
49
-
-
0003806762
-
-
edited by P. O. Lwdin (Academic, New York)
-
S. F. Boys, in Quantum Theory of Atoms, Molecules and the Solid State, edited by, P. O. Lwdin, (Academic, New York, 1966).
-
(1966)
Quantum Theory of Atoms, Molecules and the Solid State
-
-
Boys, S.F.1
-
50
-
-
33746614482
-
-
10.1063/1.456153
-
T. H. Dunning, J. Phys. Chem. 90, 1007 (1989). 10.1063/1.456153
-
(1989)
J. Phys. Chem.
, vol.90
, pp. 1007
-
-
Dunning, T.H.1
-
51
-
-
79551581164
-
-
See supplementary material at E-JCPSA6-134-029048 for relevant cartesian coordinates of studied molecules
-
See supplementary material at http://dx.doi.org/10.1063/1.3528935 E-JCPSA6-134-029048 for relevant cartesian coordinates of studied molecules.
-
-
-
-
53
-
-
33947237432
-
How to compute isomerization energies of organic molecules with quantum chemical methods
-
DOI 10.1021/jo062446p
-
S. Grimme, M. Steinmetz, and M. Korth, J. Org. Chem. 72, 2118 (2007). 10.1021/jo062446p (Pubitemid 46418417)
-
(2007)
Journal of Organic Chemistry
, vol.72
, Issue.6
, pp. 2118-2126
-
-
Grimme, S.1
Steinmetz, M.2
Korth, M.3
-
57
-
-
33746216303
-
-
10.1080/01442350600799921
-
W. Klopper, F. R. Manby, S. Ten-no, and E. F. Valeev, Int. Rev. Phys. Chem. 25, 427 (2006). 10.1080/01442350600799921
-
(2006)
Int. Rev. Phys. Chem.
, vol.25
, pp. 427
-
-
Klopper, W.1
Manby, F.R.2
Ten-No, S.3
Valeev, E.F.4
-
58
-
-
51749086602
-
-
10.1063/1.2982419
-
H. J. Werner, J. Chem. Phys. 129, 101103 (2008). 10.1063/1.2982419
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 101103
-
-
Werner, H.J.1
-
60
-
-
24144460648
-
A local correlation model that yields intrinsically smooth potential-energy surfaces
-
DOI 10.1063/1.2000252, 064108
-
J. E. Subotnik and M. Head-Gordon, J. Chem. Phys. 123, 064108 (2005). 10.1063/1.2000252 (Pubitemid 41231972)
-
(2005)
Journal of Chemical Physics
, vol.123
, Issue.6
, pp. 1-19
-
-
Subotnik, J.E.1
Head-Gordon, M.2
|