-
3
-
-
13944259298
-
Jastrow correlation factor for atoms, molecules, and solids
-
Drummond, N. D.; Towler, M. D.; Needs, R. J. Jastrow correlation factor for atoms, molecules, and solids Phys. Rev. B 2004, 70, 235119-235129
-
(2004)
Phys. Rev. B
, vol.70
, pp. 235119-235129
-
-
Drummond, N.D.1
Towler, M.D.2
Needs, R.J.3
-
5
-
-
77249104109
-
Application of the diffusion Monte Carlo method to the binding of excess electrons to water clusters
-
Xu, J.; Jordan, K. D. Application of the diffusion Monte Carlo method to the binding of excess electrons to water clusters J. Phys. Chem. A 2010, 114, 1364-1366
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 1364-1366
-
-
Xu, J.1
Jordan, K.D.2
-
6
-
-
22944435873
-
Norm-conserving Hartree-Fock pseudopotentials and their asymptotic behaviour
-
Trail, J. R.; Needs, R. J. Norm-conserving Hartree-Fock pseudopotentials and their asymptotic behaviour J. Chem. Phys. 2005, 122, 014112
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 014112
-
-
Trail, J.R.1
Needs, R.J.2
-
7
-
-
18744379498
-
Smooth relativistic Hartree-Fock pseudopotentials for H to Ba and Lu to Hg
-
Trail, J. R.; Needs, R. J. Smooth relativistic Hartree-Fock pseudopotentials for H to Ba and Lu to Hg J. Chem. Phys. 2005, 122, 174109
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 174109
-
-
Trail, J.R.1
Needs, R.J.2
-
8
-
-
34547370584
-
Energy-consistent pseudopotentials for quantum Monte Carlo calculations
-
Burkatzki, M.; Filippi, C.; Dolg, M. Energy-consistent pseudopotentials for quantum Monte Carlo calculations J. Chem. Phys. 2007, 126, 234105
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 234105
-
-
Burkatzki, M.1
Filippi, C.2
Dolg, M.3
-
9
-
-
33746614482
-
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
-
Dunning, T. H., Jr. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen J. Chem. Phys. 1989, 90 (2) 1007-1023
-
(1989)
J. Chem. Phys.
, vol.90
, Issue.2
, pp. 1007-1023
-
-
Dunning Jr., T.H.1
-
10
-
-
4143095330
-
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
-
Kendall, R. A.; Dunning, T. H., Jr.; 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 Jr., T.H.2
Harrison, R.J.3
-
11
-
-
4444340929
-
Rotation vibration spectra of deuterated water vapor
-
Benedict, W. S.; Gailar, N.; Plyler, E. K. Rotation vibration spectra of deuterated water vapor J. Chem. Phys. 1956, 24, 1139
-
(1956)
J. Chem. Phys.
, vol.24
, pp. 1139
-
-
Benedict, W.S.1
Gailar, N.2
Plyler, E.K.3
-
12
-
-
11244316350
-
An efficient localized basis set for quantum Monte Carlo calculations on condensed matter
-
Alf è, D.; Gillan, M. J. An efficient localized basis set for quantum Monte Carlo calculations on condensed matter Phys. Rev. B 2004, 70, 161101
-
(2004)
Phys. Rev. B
, vol.70
, pp. 161101
-
-
Alf, È.D.1
Gillan, M.J.2
-
13
-
-
0038626673
-
-
revision C.02; Gaussian, Inc. Wallingford, CT.
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; 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.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2003.
-
(2003)
Gaussian 03
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Montgomery Jr., J.A.7
Vreven, T.8
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Iyengar, S.S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
Nakatsuji, H.20
Hada, M.21
Ehara, M.22
Toyota, K.23
Fukuda, R.24
Hasegawa, J.25
Ishida, M.26
Nakajima, T.27
Honda, Y.28
Kitao, O.29
Nakai, H.30
Klene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.35
Bakken, V.36
Adamo, C.37
Jaramillo, J.38
Gomperts, R.39
Stratmann, R.E.40
Yazyev, O.41
Austin, A.J.42
Cammi, R.43
Pomelli, C.44
Ochterski, J.W.45
Ayala, P.Y.46
Morokuma, K.47
Voth, G.A.48
Salvador, P.49
Dannenberg, J.J.50
Zakrzewski, V.G.51
Dapprich, S.52
Daniels, A.D.53
Strain, M.C.54
Farkas, O.55
Malick, D.K.56
Rabuck, A.D.57
Raghavachari, K.58
Foresman, J.B.59
Ortiz, J.V.60
Cui, Q.61
Baboul, A.G.62
Clifford, S.63
Cioslowski, J.64
Stefanov, B.B.65
Liu, G.66
Liashenko, A.67
Piskorz, P.68
Komaromi, I.69
Martin, R.L.70
Fox, D.J.71
Keith, T.72
Al-Laham, M.A.73
Peng, C.Y.74
Nanayakkara, A.75
Challacombe, M.76
Gill, P.M.W.77
Johnson, B.78
Chen, W.79
Wong, M.W.80
Gonzalez, C.81
Pople, J.A.82
more..
-
14
-
-
70449533121
-
ABINIT: First-principles approach to material and nanosystem properties
-
Gonze, X.; Amadon, B.; Anglade, P. M.; Beuken, J. M.; Bottin, F.; Boulanger, P.; Bruneval, F.; Caliste, D.; Caracas, R.; Deutsch, T.; Genovese, L.; Ghosez, P.; Giantomassi, M.; Goedecker, S.; Hamann, D. R.; Hermet, P.; Jollet, F.; Jomard, G.; Leroux, S.; Mancini, M.; Mazevet, S.; Oliveira, M. J. T.; Onida, G.; Pouillon, Y.; Rangel, T.; Rignanese, G. M.; Sangalli, D.; Shaltaf, R.; Torrent, M.; Verstraete, M. J.; Zerah, G.; Zwanziger, J. W. ABINIT: First-principles approach to material and nanosystem properties Comput. Phys. Commun. 2009, 180, 2582-2615
-
(2009)
Comput. Phys. Commun.
, vol.180
, pp. 2582-2615
-
-
Gonze, X.1
Amadon, B.2
Anglade, P.M.3
Beuken, J.M.4
Bottin, F.5
Boulanger, P.6
Bruneval, F.7
Caliste, D.8
Caracas, R.9
Deutsch, T.10
Genovese, L.11
Ghosez, P.12
Giantomassi, M.13
Goedecker, S.14
Hamann, D.R.15
Hermet, P.16
Jollet, F.17
Jomard, G.18
Leroux, S.19
Mancini, M.20
Mazevet, S.21
Oliveira, M.J.T.22
Onida, G.23
Pouillon, Y.24
Rangel, T.25
Rignanese, G.M.26
Sangalli, D.27
Shaltaf, R.28
Torrent, M.29
Verstraete, M.J.30
Zerah, G.31
Zwanziger, J.W.32
more..
-
15
-
-
72249083940
-
Continuum variational and diffusion quantum Monte Carlo calculations
-
Needs, R. J.; Towler, M. D.; Drummond, N. D.; Rios, P. L. Continuum variational and diffusion quantum Monte Carlo calculations J. Phys.: Condens. Matter 2010, 22, 023201
-
(2010)
J. Phys.: Condens. Matter
, vol.22
, pp. 023201
-
-
Needs, R.J.1
Towler, M.D.2
Drummond, N.D.3
Rios, P.L.4
-
16
-
-
84877768448
-
-
Alf è, D.; Alfredsson, M.; Brodbolt, J.; Gillan, M. J.; Towler, M. D.; Needs, R. J. Phys. Rev. B 2005, 72, 0124114
-
(2005)
Phys. Rev. B
, vol.72
, pp. 0124114
-
-
Alf, È.D.1
Alfredsson, M.2
Brodbolt, J.3
Gillan, M.J.4
Towler, M.D.5
Needs, R.J.6
-
17
-
-
0347151609
-
Systematically convergent basis sets with relativistic pseudopotentials. I. Correlation consistent basis sets for the post-d group 13 - 15 elements
-
Peterson, K. A. Systematically convergent basis sets with relativistic pseudopotentials. I. Correlation consistent basis sets for the post-d group 13 - 15 elements J. Chem. Phys. 2003, 119, 11099-11112
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 11099-11112
-
-
Peterson, K.A.1
-
18
-
-
0346521279
-
Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16 - 18 elements
-
Peterson, K. A.; Figgen, D.; Goll, E.; Stoll, H.; Dolg, M. Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16 - 18 elements J. Chem. Phys. 2003, 119, 11113-11123
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 11113-11123
-
-
Peterson, K.A.1
Figgen, D.2
Goll, E.3
Stoll, H.4
Dolg, M.5
-
19
-
-
33846365941
-
On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions
-
Peterson, K. A.; Shepler, B. C.; Figgen, D.; Stoll, H. On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions J. Phys. Chem. A 2006, 110, 13877-13883
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 13877-13883
-
-
Peterson, K.A.1
Shepler, B.C.2
Figgen, D.3
Stoll, H.4
-
20
-
-
34047140309
-
Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements y - Pd
-
Peterson, K. A.; Figgen, D.; Dolg, M.; Stoll, H. Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y - Pd J. Chem. Phys. 2007, 126, 124101
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 124101
-
-
Peterson, K.A.1
Figgen, D.2
Dolg, M.3
Stoll, H.4
-
21
-
-
65149088239
-
Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf - Pt
-
Figgen, D.; Peterson, K. A.; Dolg, M.; Stoll, H. Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf - Pt J. Chem. Phys. 2009, 130, 164108
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 164108
-
-
Figgen, D.1
Peterson, K.A.2
Dolg, M.3
Stoll, H.4
-
22
-
-
0002745201
-
A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods
-
Hampel, C.; Peterson, K. A.; Werner, H.-J. A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods Chem. Phys. Lett. 1992, 190, 1-12
-
(1992)
Chem. Phys. Lett.
, vol.190
, pp. 1-12
-
-
Hampel, C.1
Peterson, K.A.2
Werner, H.-J.3
-
23
-
-
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
-
24
-
-
36148931496
-
Quantum electrodynamical corrections to the fine structure of helium
-
Douglas, M.; Kroll, N. M. Quantum electrodynamical corrections to the fine structure of helium Ann. Phys. 1974, 82, 89-155
-
(1974)
Ann. Phys.
, vol.82
, pp. 89-155
-
-
Douglas, M.1
Kroll, N.M.2
-
25
-
-
26544478463
-
Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators
-
Hess, B. A. Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators Phys. Rev. A 1986, 33, 3742-3748
-
(1986)
Phys. Rev. A
, vol.33
, pp. 3742-3748
-
-
Hess, B.A.1
-
26
-
-
0035147918
-
Parallel Douglas-Kroll energy and gradients in NW Chem: Estimating scalar relativistic effects using Douglas-Kroll contracted basis sets
-
de Jong, W. A.; Harrison, R. J.; Dixon, D. A. Parallel Douglas-Kroll energy and gradients in NW Chem: Estimating scalar relativistic effects using Douglas-Kroll contracted basis sets J. Chem. Phys. 2001, 114, 48-53
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 48-53
-
-
De Jong, W.A.1
Harrison, R.J.2
Dixon, D.A.3
-
27
-
-
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
-
29
-
-
0003292910
-
Molecular Spectra and Molecular Structure IV
-
Van Nostrand: Princeton.
-
Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules; Van Nostrand: Princeton, 1979.
-
(1979)
Constants of Diatomic Molecules
-
-
Huber, K.P.1
Herzberg, G.2
-
31
-
-
57149144731
-
A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures
-
Feller, D.; Peterson, K. A; Dixon, D. A. A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures J. Chem. Phys. 2008, 129, 204105
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 204105
-
-
Feller, D.1
Peterson, K.A.2
Dixon, D.A.3
-
32
-
-
27144556953
-
Diffusion Monte Carlo method with lattice regularization
-
Casula, M.; Filippi, C.; Sorella, S. Diffusion Monte Carlo method with lattice regularization Phys. Rev. Lett. 2005, 95, 100201
-
(2005)
Phys. Rev. Lett.
, vol.95
, pp. 100201
-
-
Casula, M.1
Filippi, C.2
Sorella, S.3
-
33
-
-
33750472998
-
Beyond the locality approximation in the standard diffusion Monte Carlo method
-
Casula, M. Beyond the locality approximation in the standard diffusion Monte Carlo method Phys. Rev. B 2006, 74, 161102
-
(2006)
Phys. Rev. B
, vol.74
, pp. 161102
-
-
Casula, M.1
-
34
-
-
0000435255
-
Nonlocal pseudopotentials and diffusion Monte Carlo
-
Mitas, L.; Shirley, E. L.; Ceperley, D. M. Nonlocal pseudopotentials and diffusion Monte Carlo J. Chem. Phys. 1991, 95, 3467-3475
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 3467-3475
-
-
Mitas, L.1
Shirley, E.L.2
Ceperley, D.M.3
-
35
-
-
72249083940
-
Continuum variational and diffusion quantum Monte Carlo calculations
-
Needs, R. J.; Towler, M. D.; Drummond, N. D.; Ros, P. L. Continuum variational and diffusion quantum Monte Carlo calculations J. Phys.: Condens. Matter 2010, 22, 023201
-
(2010)
J. Phys.: Condens. Matter
, vol.22
, pp. 023201
-
-
Needs, R.J.1
Towler, M.D.2
Drummond, N.D.3
Ros, P.L.4
-
36
-
-
77951689736
-
Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited
-
Casula, M.; Moroni, S.; Sorella, S.; Filippi, C. Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited J. Chem. Phys. 2010, 132, 154113
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 154113
-
-
Casula, M.1
Moroni, S.2
Sorella, S.3
Filippi, C.4
-
37
-
-
34848892965
-
Dissociation energy of the water dimer from quantum Monte Carlo calculations
-
Gurtubay, I. G.; Needs, R. J. Dissociation energy of the water dimer from quantum Monte Carlo calculations J. Chem. Phys. 2007, 127, 124306
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 124306
-
-
Gurtubay, I.G.1
Needs, R.J.2
-
38
-
-
33748695821
-
Quantum Monte Carlo calculations of the dissociation energy of the water dimer
-
Benedek, N. A.; Snook, I. K.; Towler, M. D.; Needs, R. J. Quantum Monte Carlo calculations of the dissociation energy of the water dimer J. Chem. Phys. 2006, 125, 104302
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 104302
-
-
Benedek, N.A.1
Snook, I.K.2
Towler, M.D.3
Needs, R.J.4
-
39
-
-
0034657974
-
Computational determination of equilibrium geometry and dissociation energy of the water dimer
-
Klopper, W.; van Duijneveldt-van de Rijdt, J. G. C. M.; van Duijneveldt, F. B. Computational determination of equilibrium geometry and dissociation energy of the water dimer Phys. Chem. Chem. Phys. 2000, 2, 2227
-
(2000)
Phys. Chem. Chem. Phys.
, vol.2
, pp. 2227
-
-
Klopper, W.1
Van Duijneveldt-Van De Rijdt, J.G.C.M.2
Van Duijneveldt, F.B.3
-
40
-
-
65349094492
-
The water-benzene interaction: Insight from electronic structure theories
-
Ma, J.; Alf è, D.; Michaelides, A.; Wang, E. The water-benzene interaction: insight from electronic structure theories J. Chem. Phys. 2009, 130, 154303
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 154303
-
-
Ma, J.1
Alf, È.D.2
Michaelides, A.3
Wang, E.4
-
41
-
-
79959968605
-
Evaluation of theoretical approaches for describing the interaction of water with linear acenes
-
Jenness, G. R.; Karalti, O.; Al-Saidi, W. A.; Jordan, K. D. Evaluation of theoretical approaches for describing the interaction of water with linear acenes J. Phys. Chem. A 2011, 115, 5955-5964
-
(2011)
J. Phys. Chem. A
, vol.115
, pp. 5955-5964
-
-
Jenness, G.R.1
Karalti, O.2
Al-Saidi, W.A.3
Jordan, K.D.4
-
42
-
-
59949093519
-
Simplified CCSD(T)-F12 methods: Theory and benchmarks
-
Knizia, G.; Adler, T. B.; Werner, H.-J. Simplified CCSD(T)-F12 methods: Theory and benchmarks J. Chem. Phys. 2009, 130, 054104
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 054104
-
-
Knizia, G.1
Adler, T.B.2
Werner, H.-J.3
-
43
-
-
84863514756
-
Assessing the accuracy of quantum Monte Carlo and density functional theory for energetic of small water clusters
-
Gillan, J. J.; Manby, F. R.; Towler, M. D.; Alf è, D. Assessing the accuracy of quantum Monte Carlo and density functional theory for energetic of small water clusters J. Chem. Phys. 2012, 136, 244105
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 244105
-
-
Gillan, J.J.1
Manby, F.R.2
Towler, M.D.3
Alf, È.D.4
|