-
1
-
-
0034387584
-
Perspective on Self-consistent equations including exchange and correlation effects
-
Baerends EJ (2000) Perspective on Self-consistent equations including exchange and correlation effects. Theor Chem Acc 103: 265-269.
-
(2000)
Theor Chem Acc
, vol.103
, pp. 265-269
-
-
Baerends, E.J.1
-
2
-
-
22944464792
-
The exchange-correlation potential in ab initio density functional theory
-
Bartlett RJ, Grabowski I, Hirata S, Ivanov S (2005) The exchange-correlation potential in ab initio density functional theory. J Chem Phys 122: 034104.
-
(2005)
J Chem Phys
, vol.122
, pp. 034104
-
-
Bartlett, R.J.1
Grabowski, I.2
Hirata, S.3
Ivanov, S.4
-
3
-
-
4243553426
-
Density-functional exchange-energy approximation with correct asymptotic behavior
-
Becke AD (1988) Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A 38: 3098-3100.
-
(1988)
Phys Rev A
, vol.38
, pp. 3098-3100
-
-
Becke, A.D.1
-
4
-
-
0000189651
-
Density-functional thermochemistry, III. The role of exact exchange
-
Becke AD (1993) Density-functional thermochemistry, III. The role of exact exchange. J Chem Phys 98: 5648-5652.
-
(1993)
J Chem Phys
, vol.98
, pp. 5648-5652
-
-
Becke, A.D.1
-
5
-
-
11144255959
-
Density-functional thermochemistry, IV. A new dynamical correlation functional and implications for exact-exchange mixing
-
Becke AD (1996) Density-functional thermochemistry, IV. A new dynamical correlation functional and implications for exact-exchange mixing. J Chem Phys 104: 1040-1046.
-
(1996)
J Chem Phys
, vol.104
, pp. 1040-1046
-
-
Becke, A.D.1
-
6
-
-
57149147607
-
-
Richland: Pacific Northwest National Laboratory, Vol Version 5.1
-
Bylaska EJ, de Jong WA, Govind N, Kowalski K, Straatsma TP, Valiev M, Wang D, Apra E, Windus TL, Hammond J, Nichols P, Hirata S, Hackler MT, Zhao Y, Fan PD, Harrison RJ, Dupuis M, Smith DMA, Nieplocha J, Tipparaju V, Krishnan M, Wu Q, Voorhis TV, Auer AA, Nooijen M, Brown E, Cisneros GIF, Fruchtl H, Garza J, Hirao K, Kendall R, Nichols JA, Tsemekhman K, Wolinski K, Anchell J, Bernholdt D, Borowski P, Clark T, Clerc D, Dachsel H, Deegan M, Dyall K, Elwood D, Glendening E, Gutowski MAH, Jaffe J, Johnson B, Ju J, Kobayashi R, Kutteh R, Lin Z, Littlefield R, Long X, Meng B, Nakajima T, Niu S, Pollack L, Rosing M, Sandrone G, Stave M, Taylor H, Thomas G, van Lenthe J, Wong A, Zhang Z (2007) A computational chemistry package for parallel computers, vol version 5. 1. Pacific Northwest National Laboratory, Richland.
-
(2007)
A Computational Chemistry Package for Parallel Computers
-
-
Bylaska, E.J.1
de Jong, W.A.2
Govind, N.3
Kowalski, K.4
Straatsma, T.P.5
Valiev, M.6
Wang, D.7
Apra, E.8
Windus, T.L.9
Hammond, J.10
Nichols, P.11
Hirata, S.12
Hackler, M.T.13
Zhao, Y.14
Fan, P.D.15
Harrison, R.J.16
Dupuis, M.17
Smith, D.M.A.18
Nieplocha, J.19
Tipparaju, V.20
Krishnan, M.21
Wu, Q.22
Voorhis, T.V.23
Auer, A.A.24
Nooijen, M.25
Brown, E.26
Cisneros, G.I.F.27
Fruchtl, H.28
Garza, J.29
Hirao, K.30
Kendall, R.31
Nichols, J.A.32
Tsemekhman, K.33
Wolinski, K.34
Anchell, J.35
Bernholdt, D.36
Borowski, P.37
Clark, T.38
Clerc, D.39
Dachsel, H.40
Deegan, M.41
Dyall, K.42
Elwood, D.43
Glendening, E.44
Gutowski, M.A.H.45
Jaffe, J.46
Johnson, B.47
Ju, J.48
Kobayashi, R.49
Kutteh, R.50
Lin, Z.51
Littlefield, R.52
Long, X.53
Meng, B.54
Nakajima, T.55
Niu, S.56
Pollack, L.57
Rosing, M.58
Sandrone, G.59
Stave, M.60
Taylor, H.61
Thomas, G.62
van Lenthe, J.63
Wong, A.64
Zhang, Z.65
more..
-
7
-
-
0035841952
-
Density functional theory: Coverage of dynamic and non-dynamic electron correlation effects
-
Cremer D (2001) Density functional theory: coverage of dynamic and non-dynamic electron correlation effects. Mol Phys 99: 1899-1940.
-
(2001)
Mol Phys
, vol.99
, pp. 1899-1940
-
-
Cremer, D.1
-
8
-
-
0001392359
-
The effect of electron correlation on the shell structure of atoms
-
de Proft F, Geerlings P (1994) The effect of electron correlation on the shell structure of atoms. Chem Phys Lett 220: 405-410.
-
(1994)
Chem Phys Lett
, vol.220
, pp. 405-410
-
-
de Proft, F.1
Geerlings, P.2
-
9
-
-
33746614482
-
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
-
Dunning TH Jr (1989) Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen. J Chem Phys 90: 1007-1023.
-
(1989)
J Chem Phys
, vol.90
, pp. 1007-1023
-
-
Dunning Jr., T.H.1
-
10
-
-
0000565536
-
Accurate optimized-potential-model solution for spherical spin-polarized atoms: Evidence for limitations of the exchange-only local spin-density and generalized-gradient approximations
-
Engel E, Vosko SH (1993) Accurate optimized-potential-model solution for spherical spin-polarized atoms: Evidence for limitations of the exchange-only local spin-density and generalized-gradient approximations. Phys Rev A 47: 2800-2811.
-
(1993)
Phys Rev A
, vol.47
, pp. 2800-2811
-
-
Engel, E.1
Vosko, S.H.2
-
11
-
-
17744364053
-
Symmetry of the electron density in Hartree, Hartree-Fock, and density functionals theories
-
Fertig H, Kohn W (2000) Symmetry of the electron density in Hartree, Hartree-Fock, and density functionals theories. Phys Rev A 62: 052511.
-
(2000)
Phys Rev A
, vol.62
, pp. 052511
-
-
Fertig, H.1
Kohn, W.2
-
12
-
-
26044442518
-
Calculation of spin-densities within the context of density functional theory. the crucial role of the correlation functional
-
Filatov M, Cremer D (2005) Calculation of spin-densities within the context of density functional theory. the crucial role of the correlation functional. J Chem Phys 123: 124101.
-
(2005)
J Chem Phys
, vol.123
, pp. 124101
-
-
Filatov, M.1
Cremer, D.2
-
13
-
-
0001630147
-
Separation of the exchange-correlation potential into exchange plus correlation: An optimized effective potential approach
-
Filippi C, Umrigar CJ, Gonze X (1996) Separation of the exchange-correlation potential into exchange plus correlation: An optimized effective potential approach. Phys Rev A 54: 4810-4814.
-
(1996)
Phys Rev A
, vol.54
, pp. 4810-4814
-
-
Filippi, C.1
Umrigar, C.J.2
Gonze, X.3
-
14
-
-
0038626673
-
-
Pittsburgh: Gaussian, Inc, Revision A.1
-
Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr, Kudin TKN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasgawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Adamo C, Jarmillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski J, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg J, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2003) Gaussian 03, revision A. 1. Gaussian, Inc., Pittsburgh.
-
(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
Kudin, T.K.N.8
Burant, J.C.9
Millam, J.M.10
Iyengar, S.S.11
Tomasi, J.12
Barone, V.13
Mennucci, B.14
Cossi, M.15
Scalmani, G.16
Rega, N.17
Petersson, G.A.18
Nakatsuji, H.19
Hada, M.20
Ehara, M.21
Toyota, K.22
Fukuda, R.23
Hasgawa, J.24
Ishida, M.25
Nakajima, T.26
Honda, Y.27
Kitao, O.28
Nakai, H.29
Klene, M.30
Li, X.31
Knox, J.E.32
Hratchian, H.P.33
Cross, J.B.34
Adamo, C.35
Jarmillo, J.36
Gomperts, R.37
Stratmann, R.E.38
Yazyev, O.39
Austin, A.J.40
Cammi, R.41
Pomelli, C.42
Ochterski, J.43
Ayala, P.Y.44
Morokuma, K.45
Voth, G.A.46
Salvador, P.47
Dannenberg, J.48
Zakrzewski, V.G.49
Dapprich, S.50
Daniels, A.D.51
Strain, M.C.52
Farkas, O.53
Malick, D.K.54
Rabuck, A.D.55
Raghavachari, K.56
Foresman, J.B.57
Ortiz, J.V.58
Cui, Q.59
Baboul, A.G.60
Clifford, S.61
Cioslowski, J.62
Stefanov, B.B.63
Liu, G.64
Liashenko, A.65
Piskorz, P.66
Komaromi, I.67
Martin, R.L.68
Fox, D.J.69
Keith, T.70
Al-Laham, M.A.71
Peng, C.Y.72
Nanayakkara, A.73
Challacombe, M.74
Gill, P.M.W.75
Johnson, B.76
Chen, W.77
Wong, M.W.78
Gonzalez, C.79
Pople, J.A.80
more..
-
15
-
-
0000442705
-
New KS method for molecules based on an exchange charge density generating the exact local KS exchange potential
-
Görling A (1999) New KS method for molecules based on an exchange charge density generating the exact local KS exchange potential. Phys Rev Lett 83: 5459-5462.
-
(1999)
Phys Rev Lett
, vol.83
, pp. 5459-5462
-
-
Görling, A.1
-
16
-
-
0037085811
-
Ab initio density functional theory: OEP-MBPT(2). A new orbital-dependent correlation functional
-
Grabowski I, Hirata S, Ivanov S, Bartlett RJ (2002) Ab initio density functional theory: OEP-MBPT(2). A new orbital-dependent correlation functional. J Chem Phys 116: 4415-4425.
-
(2002)
J Chem Phys
, vol.116
, pp. 4415-4425
-
-
Grabowski, I.1
Hirata, S.2
Ivanov, S.3
Bartlett, R.J.4
-
17
-
-
1842559405
-
Effect of the self-interaction error for three electron bonds: On the development of new exchange correlation functionals
-
Gräfenstein J, Kraka E, Cremer D (2004) Effect of the self-interaction error for three electron bonds: on the development of new exchange correlation functionals. Phys Chem Chem Phys. 6: 1096-1112.
-
(2004)
Phys Chem Chem Phys
, vol.6
, pp. 1096-1112
-
-
Gräfenstein, J.1
Kraka, E.2
Cremer, D.3
-
21
-
-
0035836323
-
Left-right correlation energy
-
Handy NC, Cohen AJ (2001) Left-right correlation energy. Mol Phys 99: 403-412.
-
(2001)
Mol Phys
, vol.99
, pp. 403-412
-
-
Handy, N.C.1
Cohen, A.J.2
-
22
-
-
0036537242
-
A dynamical correlation functional
-
Handy NC, Cohen AJ (2002) A dynamical correlation functional. J Chem Phys 116: 5411-5418.
-
(2002)
J Chem Phys
, vol.116
, pp. 5411-5418
-
-
Handy, N.C.1
Cohen, A.J.2
-
23
-
-
0001126914
-
Size-consistent Brueckner theory limited to double substitutions
-
Handy NC, Pople JA, Head-Gordon M, Raghavachari K, Trucks GW (1989) Size-consistent Brueckner theory limited to double substitutions. Chem Phys Lett 164: 185-192.
-
(1989)
Chem Phys Lett
, vol.164
, pp. 185-192
-
-
Handy, N.C.1
Pople, J.A.2
Head-Gordon, M.3
Raghavachari, K.4
Trucks, G.W.5
-
24
-
-
0041829383
-
An improved self-interaction-corrected local spin density functional for atoms
-
Harrison JG (1983) An improved self-interaction-corrected local spin density functional for atoms. J Chem Phys 78: 4562-4566.
-
(1983)
J Chem Phys
, vol.78
, pp. 4562-4566
-
-
Harrison, J.G.1
-
25
-
-
0034693474
-
What correlation effect are covered by density functional theory?
-
He Y, Gräfenstein J, Kraka E, Cremer D (2000) What correlation effect are covered by density functional theory? Mol Phys 98: 1639-1658.
-
(2000)
Mol Phys
, vol.98
, pp. 1639-1658
-
-
He, Y.1
Gräfenstein, J.2
Kraka, E.3
Cremer, D.4
-
26
-
-
10644250257
-
Inhomogeneous electron gas
-
Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136: B864-B871.
-
(1964)
Phys Rev
, vol.136
-
-
Hohenberg, P.1
Kohn, W.2
-
27
-
-
0000619142
-
Exact exchange treatment for molecules in finite-basis-set Kohn-Sham theory
-
Ivanov S, Hirata S, Bartlett RJ (1999) Exact exchange treatment for molecules in finite-basis-set Kohn-Sham theory. Phys Rev Lett 83: 5455-5458.
-
(1999)
Phys Rev Lett
, vol.83
, pp. 5455-5458
-
-
Ivanov, S.1
Hirata, S.2
Bartlett, R.J.3
-
29
-
-
65149086398
-
Coverage of dynamic correlation effects by dft functionals: Density-based anlysis for neon
-
Jankowski K, Nowakowski K, Grabowski I, Wasilewski J (2009) Coverage of dynamic correlation effects by dft functionals: Density-based anlysis for neon. J Chem Phys 130: 164102.
-
(2009)
J Chem Phys
, vol.130
, pp. 164102
-
-
Jankowski, K.1
Nowakowski, K.2
Grabowski, I.3
Wasilewski, J.4
-
30
-
-
16444375810
-
The performance of a family of density functional methods
-
Johnson BG, Gill PMW, Pople JA (1993) The performance of a family of density functional methods. J Chem Phys 98: 5612-5626.
-
(1993)
J Chem Phys
, vol.98
, pp. 5612-5626
-
-
Johnson, B.G.1
Gill, P.M.W.2
Pople, J.A.3
-
31
-
-
0036509194
-
Asymptotically adjusted self-consistent multiplicative parameter exchange-energy method: Application to diatomic molecules
-
Karasiev V, Ludena EV (2002) Asymptotically adjusted self-consistent multiplicative parameter exchange-energy method: Application to diatomic molecules. Phys Rev A 65: 032515.
-
(2002)
Phys Rev A
, vol.65
, pp. 032515
-
-
Karasiev, V.1
Ludena, E.V.2
-
32
-
-
0042113153
-
Self-consistent equations including exchange and correlation effects
-
Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects. Phys Rev 140: A1133-A1138.
-
(1965)
Phys Rev
, vol.140
-
-
Kohn, W.1
Sham, L.J.2
-
33
-
-
0344288801
-
Atomic shell structure and electron numbers
-
Kohout M, Savin A (1996) Atomic shell structure and electron numbers. Int J Quantum Chem 60: 875-882.
-
(1996)
Int J Quantum Chem
, vol.60
, pp. 875-882
-
-
Kohout, M.1
Savin, A.2
-
34
-
-
11944252202
-
Construction and application of an accurate local spin-polarized Kohn-Sham potential with integer discontinuity: Exchange-only theory
-
Krieger JB, Li Y, Iafrate GJ (1992) Construction and application of an accurate local spin-polarized Kohn-Sham potential with integer discontinuity: exchange-only theory. Phys Rev A 45: 101-126.
-
(1992)
Phys Rev A
, vol.45
, pp. 101-126
-
-
Krieger, J.B.1
Li, Y.2
Iafrate, G.J.3
-
35
-
-
0042794564
-
Self-consistent calculations of atomic properties using self-interaction-free exchange-only kohn-sham potentials
-
Krieger JB, Li Y, Iafrate GJ (1993) Self-consistent calculations of atomic properties using self-interaction-free exchange-only kohn-sham potentials. Phys Rev A 47: 165-181.
-
(1993)
Phys Rev A
, vol.47
, pp. 165-181
-
-
Krieger, J.B.1
Li, Y.2
Iafrate, G.J.3
-
36
-
-
0346429751
-
Accuracy of various approximations to exchange and correlation for the electron density distribution in atoms and small molecules
-
Krijn MPCM, Feil D (1988) Accuracy of various approximations to exchange and correlation for the electron density distribution in atoms and small molecules. Chem Phys Lett 150: 45-54.
-
(1988)
Chem Phys Lett
, vol.150
, pp. 45-54
-
-
Krijn, M.P.C.M.1
Feil, D.2
-
37
-
-
0345602036
-
Optimized effective potential made simple: Orbital functionals, orbital shifts, and the exact kohn-sham exchange potential
-
Kümmel S, Perdew JP (2003) Optimized effective potential made simple: Orbital functionals, orbital shifts, and the exact kohn-sham exchange potential. Phys Rev B 68: 035103.
-
(2003)
Phys Rev B
, vol.68
, pp. 035103
-
-
Kümmel, S.1
Perdew, J.P.2
-
38
-
-
35248841688
-
Density functional theory (DFT) and ab-initio quantum chemistry (AIQC). Story of a difficult partnership
-
Brill, Leiden
-
Kutzelnigg W (2006) Density functional theory (DFT) and ab-initio quantum chemistry (AIQC). Story of a difficult partnership. In: Lecture series on computer and computational sciences, vol 6. Brill, Leiden, pp 23-62.
-
(2006)
Lecture Series on Computer and Computational Sciences
, vol.6
, pp. 23-62
-
-
Kutzelnigg, W.1
-
39
-
-
0345491105
-
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
-
Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B 37: 785-789.
-
(1988)
Phys Rev B
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
40
-
-
0013290205
-
Electron correlation effects in position and momentum space: The atoms li through ar
-
Meyer H, Müller T, Schweig A (1996) Electron correlation effects in position and momentum space: the atoms li through ar. J Mol Struct 360: 55-65.
-
(1996)
J Mol Struct
, vol.360
, pp. 55-65
-
-
Meyer, H.1
Müller, T.2
Schweig, A.3
-
41
-
-
27944493854
-
Effect of triply and quadruply excited configurations on molecular one-electron densities in configuration interaction calculations
-
Meyer H, Schweig A, Zittlau W (1982) Effect of triply and quadruply excited configurations on molecular one-electron densities in configuration interaction calculations. Chem Phys Lett 92: 637-641.
-
(1982)
Chem Phys Lett
, vol.92
, pp. 637-641
-
-
Meyer, H.1
Schweig, A.2
Zittlau, W.3
-
42
-
-
28844492655
-
Intramolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations
-
Misquitta AJ, Podeszwa R, Jeziorski B, Szalewicz K (2005) Intramolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations. J Chem Phys 123: 214103.
-
(2005)
J Chem Phys
, vol.123
, pp. 214103
-
-
Misquitta, A.J.1
Podeszwa, R.2
Jeziorski, B.3
Szalewicz, K.4
-
43
-
-
6944251055
-
Note on an approximate treatment for many-electron systems
-
Møller C, Plesset MS (1934) Note on an approximate treatment for many-electron systems. Phys Rev 36: 618-622.
-
(1934)
Phys Rev
, vol.36
, pp. 618-622
-
-
Møller, C.1
Plesset, M.S.2
-
44
-
-
0000153535
-
Brueckner's theory and the method of superposition of configurations
-
Nesbet RK (1958) Brueckner's theory and the method of superposition of configurations. Phys Rev 109: 1632-1638.
-
(1958)
Phys Rev
, vol.109
, pp. 1632-1638
-
-
Nesbet, R.K.1
-
46
-
-
77949267469
-
-
Nicholas Copernicus University, Toruń, Poland
-
Nowakowski K (2009) Dissertation (in Polish). Nicholas Copernicus University, Toruń, Poland.
-
(2009)
Dissertation (in Polish)
-
-
Nowakowski, K.1
-
47
-
-
0000897831
-
Differences between ab initio and density functional electron densities
-
Ortiz-Henarejos E, San-Fabián E (1997) Differences between ab initio and density functional electron densities. Int J Quantum Chem 61: 245-252.
-
(1997)
Int J Quantum Chem
, vol.61
, pp. 245-252
-
-
Ortiz-Henarejos, E.1
San-Fabián, E.2
-
49
-
-
0001615884
-
Nonlocal density functionals: Comparison with exact results for finite systems
-
Pedroza AC (1986) Nonlocal density functionals: comparison with exact results for finite systems. Phys Rev A 33: 804-813.
-
(1986)
Phys Rev A
, vol.33
, pp. 804-813
-
-
Pedroza, A.C.1
-
50
-
-
0002965562
-
-
In: Dobson JF, Vignale G, Das MP (eds), Plenum Press, New York
-
Perdew JP, Ernzerhof M (1998) In: Dobson JF, Vignale G, Das MP (eds) Electronic density functional theory: recent progress, and new directions. Plenum Press, New York, p 31.
-
(1998)
Electronic Density Functional Theory: Recent Progress, and New Directions
, pp. 31
-
-
Perdew, J.P.1
Ernzerhof, M.2
-
51
-
-
24144463778
-
Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits
-
Perdew JP, Tao ARJ, Staroverov VN, Scuseria GE, Csonka GI (2005) Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits. J Chem Phys 123: 062201.
-
(2005)
J Chem Phys
, vol.123
, pp. 062201
-
-
Perdew, J.P.1
Tao, A.R.J.2
Staroverov, V.N.3
Scuseria, G.E.4
Csonka, G.I.5
-
52
-
-
26144450583
-
Self-interaction corrections in density-functional approximations for many-electron systems
-
Perdew JP, Zunger A (1981) Self-interaction corrections in density-functional approximations for many-electron systems. Phys Rev B 23: 5048-5079.
-
(1981)
Phys Rev B
, vol.23
, pp. 5048-5079
-
-
Perdew, J.P.1
Zunger, A.2
-
53
-
-
0037292470
-
Long-range and short-range Coulomb correlation effects as simulted by Hartree-Fock, local density approximation, and generalized gradient approximation exchange functionals
-
Polo V, Gräfenstein J, Kraka E, Cremer D (2003) Long-range and short-range Coulomb correlation effects as simulted by Hartree-Fock, local density approximation, and generalized gradient approximation exchange functionals. Theor Chem Acc 109: 22-35.
-
(2003)
Theor Chem Acc
, vol.109
, pp. 22-35
-
-
Polo, V.1
Gräfenstein, J.2
Kraka, E.3
Cremer, D.4
-
54
-
-
0001177596
-
A complete active space SCF method (CASSCF) using a density amtrix formulated super-CI approach
-
Roos BO, Taylor PR, Siegbahn PEM (1980) A complete active space SCF method (CASSCF) using a density amtrix formulated super-CI approach. Chem Phys 48: 157-173.
-
(1980)
Chem Phys
, vol.48
, pp. 157-173
-
-
Roos, B.O.1
Taylor, P.R.2
Siegbahn, P.E.M.3
-
55
-
-
0000184980
-
Simulation of all-order density-functional perturbation theory, using the second order and the strong-correlation limit
-
Seidl M, Perdew JP, Kurth S (2000) Simulation of all-order density-functional perturbation theory, using the second order and the strong-correlation limit. Phys Rev Lett 84: 5070-5073.
-
(2000)
Phys Rev Lett
, vol.84
, pp. 5070-5073
-
-
Seidl, M.1
Perdew, J.P.2
Kurth, S.3
-
56
-
-
0000650586
-
Atomic shell structure in Hartree-Fock theory
-
Sen KD, Slamet M, Sahni V (1993) Atomic shell structure in Hartree-Fock theory. Chem Phys Lett 205: 313-316.
-
(1993)
Chem Phys Lett
, vol.205
, pp. 313-316
-
-
Sen, K.D.1
Slamet, M.2
Sahni, V.3
-
57
-
-
0008865877
-
Integral Packages Included are VMOL
-
(J. Almlöf and P. R. Taylor); VPROPS (P. Taylor) ABACUS; (T. Helgaker, H. J. Aa. Jensen, P. Jörgensen, J. Olsen, and P. R. Taylor), Gainesville, Florida
-
Stanton JF, Gauss J, Watts JD, Nooijen M, Oliphant N, Perera SA, Szalay P, Lauderdale WJ, Kucharski S, Gwaltney S, Beck S, Balková A, Bernholdt DE, Baeck KK, Rozyczko P, Sekino H, Hober C, Bartlett RJ (2007) Integral packages included are VMOL (J. Almlöf and P. R. Taylor); VPROPS (P. Taylor) ABACUS; (T. Helgaker, H. J. Aa. Jensen, P. Jörgensen, J. Olsen, and P. R. Taylor): ACES II. Quantum Theory Project, Gainesville, Florida.
-
(2007)
ACES II. Quantum Theory Project
-
-
Stanton, J.F.1
Gauss, J.2
Watts, J.D.3
Nooijen, M.4
Oliphant, N.5
Perera, S.A.6
Szalay, P.7
Lauderdale, W.J.8
Kucharski, S.9
Gwaltney, S.10
Beck, S.11
Balková, A.12
Bernholdt, D.E.13
Baeck, K.K.14
Rozyczko, P.15
Sekino, H.16
Hober, C.17
Bartlett, R.J.18
-
58
-
-
0001847092
-
Optimized effective atomic central potential
-
Talman JD, Shadwick WF (1976) Optimized effective atomic central potential. Phys Rev A 14: 36-40.
-
(1976)
Phys Rev A
, vol.14
, pp. 36-40
-
-
Talman, J.D.1
Shadwick, W.F.2
-
59
-
-
17744394268
-
Electron correlation studies by means of local-scaling transformations and electron pair density functions
-
Valderrama EG, Ugalde JM (2005) Electron correlation studies by means of local-scaling transformations and electron pair density functions. J Math Chem 37: 211-231.
-
(2005)
J Math Chem
, vol.37
, pp. 211-231
-
-
Valderrama, E.G.1
Ugalde, J.M.2
-
61
-
-
0000216001
-
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: A critical analysis
-
Vosko SH, Wilk L, Nusair M (1980) Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis. Can J Phys 58: 1200-1211.
-
(1980)
Can J Phys
, vol.58
, pp. 1200-1211
-
-
Vosko, S.H.1
Wilk, L.2
Nusair, M.3
-
62
-
-
0007169135
-
Electron densities of homonuclear diatomic molecules as calculated from density functional theory
-
Wang J, Eriksson LA, Johnson BG, Boyd RJ (1996) Electron densities of homonuclear diatomic molecules as calculated from density functional theory. J Phys Chem 100: 5274-5280.
-
(1996)
J Phys Chem
, vol.100
, pp. 5274-5280
-
-
Wang, J.1
Eriksson, L.A.2
Johnson, B.G.3
Boyd, R.J.4
-
63
-
-
0007169135
-
Electron densities of homonuclear diatomic molecules as calculated from density functional theory
-
Wang J, Eriksson LA, Johnson BG, Boyd RJ (1996) Electron densities of homonuclear diatomic molecules as calculated from density functional theory. J Chem Phys 100: 5274-5280.
-
(1996)
J Chem Phys
, vol.100
, pp. 5274-5280
-
-
Wang, J.1
Eriksson, L.A.2
Johnson, B.G.3
Boyd, R.J.4
-
64
-
-
0042106817
-
Density matrix averaged atomic natural orbital (ano) basis sets for correlated molecular wave functions. i. first row atoms
-
Widmark PO, Malmqvist PA, Roos BO (1990) Density matrix averaged atomic natural orbital (ano) basis sets for correlated molecular wave functions. i. first row atoms. Theor Chim Acc (Theor Chim Acta) 77: 291-306.
-
(1990)
Theor Chim Acc (Theor Chim Acta)
, vol.77
, pp. 291-306
-
-
Widmark, P.O.1
Malmqvist, P.A.2
Roos, B.O.3
|