-
1
-
-
27144445378
-
Van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections
-
DOI 10.1103/PhysRevA.72.012510, 012510
-
J. G. Ángyán, I. C. Gerber, A. Savin, and J. Toulouse, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.72.012510 72, 012510 (2005). (Pubitemid 41492496)
-
(2005)
Physical Review A - Atomic, Molecular, and Optical Physics
, vol.72
, Issue.1
, pp. 9
-
-
Lngyaln, J.G.1
Gerber, I.C.2
Savin, A.3
Toulouse, J.4
-
2
-
-
49749146750
-
-
PLRAAN 1050-2947 10.1103/PhysRevA.78.022504
-
E. Fromager and Hans Jørgen Aa. Jensen, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.78.022504 78, 022504 (2008).
-
(2008)
Phys. Rev. A
, vol.78
, pp. 022504
-
-
Fromager, E.1
Jensen, H.J.Aa.2
-
3
-
-
49749136440
-
-
PLRAAN 1050-2947 10.1103/PhysRevA.78.022510
-
J. G. Ángyán, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.78.022510 78, 022510 (2008).
-
(2008)
Phys. Rev. A
, vol.78
, pp. 022510
-
-
Ángyán, J.G.1
-
4
-
-
84857049739
-
-
CMPHC2 0301-0104 10.1016/j.chemphys.2011.06.024
-
O. Kullie and T. Saue, Chem. Phys. CMPHC2 0301-0104 10.1016/j.chemphys. 2011.06.024 395, 54 (2012).
-
(2012)
Chem. Phys.
, vol.395
, pp. 54
-
-
Kullie, O.1
Saue, T.2
-
6
-
-
28844476569
-
A short-range gradient-corrected density functional in long-range coupled-cluster calculations for rare gas dimers
-
DOI 10.1039/b509242f
-
E. Goll, H. J. Werner, and H. Stoll, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b509242f 7, 3917 (2005). (Pubitemid 41771859)
-
(2005)
Physical Chemistry Chemical Physics
, vol.7
, Issue.23
, pp. 3917-3923
-
-
Goll, E.1
Werner, H.-J.2
Stoll, H.3
-
8
-
-
62849086578
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.102.096404
-
J. Toulouse, I. C. Gerber, G. Jansen, A. Savin, and J. G. Ángyán, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.102. 096404 102, 096404 (2009).
-
(2009)
Phys. Rev. Lett.
, vol.102
, pp. 096404
-
-
Toulouse, J.1
Gerber, I.C.2
Jansen, G.3
Savin, A.4
Ángyán, J.G.5
-
9
-
-
77956513429
-
-
PLRAAN 1050-2947 10.1103/PhysRevA.82.032502
-
J. Toulouse, W. Zhu, J. G. Ángyán, and A. Savin, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.82.032502 82, 032502 (2010).
-
(2010)
Phys. Rev. A
, vol.82
, pp. 032502
-
-
Toulouse, J.1
Zhu, W.2
Ángyán, J.G.3
Savin, A.4
-
10
-
-
12744250844
-
Short-range exchange-correlation energy of a uniform electron gas with modified electron-electron interaction
-
DOI 10.1002/qua.20259
-
J. Toulouse, A. Savin, and H. J. Flad, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.20259 100, 1047 (2004). (Pubitemid 40748696)
-
(2004)
International Journal of Quantum Chemistry
, vol.100
, Issue.6
, pp. 1047-1056
-
-
Toulouse, J.1
Savin, A.2
Flad, H.-J.3
-
11
-
-
42749107009
-
Long-range - Short-range separation of the electron-electron interaction in density-functional theory
-
DOI 10.1103/PhysRevA.70.062505, 062505
-
J. Toulouse, F. Colonna, and A. Savin, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.70.062505 70, 062505 (2004). (Pubitemid 40213830)
-
(2004)
Physical Review A - Atomic, Molecular, and Optical Physics
, vol.70
, Issue.6
, pp. 0625051-06250516
-
-
Toulouse, J.1
Colonna, F.2
Savin, A.3
-
12
-
-
33847723037
-
London dispersion forces by range-separated hybrid density functional with second order perturbational corrections: The case of rare gas complexes
-
DOI 10.1063/1.2431644
-
I. C. Gerber and J. G. Ángyán, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2431644 126, 044103 (2007). (Pubitemid 46372678)
-
(2007)
Journal of Chemical Physics
, vol.126
, Issue.4
, pp. 044103
-
-
Gerber, I.C.1
Angyan, J.G.2
-
13
-
-
77954211260
-
-
0021-9606 10.1063/1.3431616
-
W. Zhu, J. Toulouse, A. Savin, and J. G. Ángyán, J. Chem. Phys. 0021-9606 10.1063/1.3431616 132, 244108 (2010).
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 244108
-
-
Zhu, W.1
Toulouse, J.2
Savin, A.3
Ángyán, J.G.4
-
14
-
-
80051638161
-
-
1549-9618 10.1021/ct200243s
-
R. F. Liu, C. A. Franzese, R. Malek, P. S. Zuchowski, J. G. Ángyán, M. S. Szczesniak, and G. Chalasinski, J. Chem. Theory Comput. 1549-9618 10.1021/ct200243s 7, 2399 (2011).
-
(2011)
J. Chem. Theory Comput.
, vol.7
, pp. 2399
-
-
Liu, R.F.1
Franzese, C.A.2
Malek, R.3
Zuchowski, P.S.4
Ángyán, J.G.5
Szczesniak, M.S.6
Chalasinski, G.7
-
15
-
-
84869094263
-
-
CHPLBC 0009-2614 10.1016/j.cplett.2012.10.019
-
M. M. Alam and E. Fromager, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2012.10.019 554, 37 (2012).
-
(2012)
Chem. Phys. Lett.
, vol.554
, pp. 37
-
-
Alam, M.M.1
Fromager, E.2
-
16
-
-
26444468081
-
A short-range correlation energy density functional with multi-determinantal reference
-
DOI 10.1007/s00214-005-0688-2
-
J. Toulouse, P. Gori-Giorgi, and A. Savin, Theor. Chem. Acc. TCACFW 1432-881X 10.1007/s00214-005-0688-2 114, 305 (2005). (Pubitemid 41429435)
-
(2005)
Theoretical Chemistry Accounts
, vol.114
, Issue.4-5
, pp. 305-308
-
-
Toulouse, J.1
Gori-Giorgi, P.2
Savin, A.3
-
17
-
-
33645763281
-
Local-spin-density functional for multideterminant density functional theory
-
DOI 10.1103/PhysRevB.73.155111, 155111
-
S. Paziani, S. Moroni, P. Gori-Giorgi, and G. B. Bachelet, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.73.155111 73, 155111 (2006). (Pubitemid 43563406)
-
(2006)
Physical Review B - Condensed Matter and Materials Physics
, vol.73
, Issue.15
, pp. 1-9
-
-
Paziani, S.1
Moroni, S.2
Gori-Giorgi, P.3
Bachelet, G.B.4
-
18
-
-
0003478982
-
-
Wiley, Chichester
-
T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic-Structure Theory (Wiley, Chichester, 2004), pp. 724-816.
-
(2004)
Molecular Electronic-Structure Theory
, pp. 724-816
-
-
Helgaker, T.1
Jørgensen, P.2
Olsen, J.3
-
20
-
-
0037444677
-
-
JCPSA6 0021-9606 10.1063/1.1543944
-
K. T. Tang and J. P. Toennies, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1543944 118, 4976 (2003).
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 4976
-
-
Tang, K.T.1
Toennies, J.P.2
-
21
-
-
0037154354
-
Combining multideterminantal wave functions with density functionals to handle near-degeneracy in atoms and molecules
-
DOI 10.1063/1.1430739
-
R. Pollet, A. Savin, T. Leininger, and H. Stoll, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1430739 116, 1250 (2002). (Pubitemid 34129983)
-
(2002)
Journal of Chemical Physics
, vol.116
, Issue.4
, pp. 1250-1258
-
-
Pollet, R.1
Savin, A.2
Leininger, T.3
Stoll, H.4
-
23
-
-
26444488147
-
Hybrid functional with separated range
-
DOI 10.1016/j.cplett.2005.08.060, PII S0009261405012455
-
I. C. Gerber and J. G. Ángyán, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2005.08.060 415, 100 (2005). (Pubitemid 41425851)
-
(2005)
Chemical Physics Letters
, vol.415
, Issue.1-3
, pp. 100-105
-
-
Gerber, I.C.1
Angyan, J.G.2
-
24
-
-
79960903377
-
-
JCPSA6 0021-9606 10.1063/1.3611053
-
E. Fromager and H. J. Aa. Jensen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3611053 135, 034116 (2011).
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 034116
-
-
Fromager, E.1
Jensen, H.J.Aa.2
-
26
-
-
2342537105
-
-
JCPSA6 0021-9606 10.1063/1.1668634
-
J. Heyd and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1668634 120, 7274 (2004).
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 7274
-
-
Heyd, J.1
Scuseria, G.E.2
-
27
-
-
33644908462
-
-
PLRAAN 1050-2947 10.1103/PhysRevA.73.032506
-
P. Gori-Giorgi and A. Savin, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.73.032506 73, 032506 (2006).
-
(2006)
Phys. Rev. A
, vol.73
, pp. 032506
-
-
Gori-Giorgi, P.1
Savin, A.2
-
28
-
-
67649101530
-
-
JCPSA6 0021-9606 10.1063/1.3152221
-
E. Goll, M. Ernst, F. Moegle-Hofacker, and H. Stoll, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3152221 130, 234112 (2009).
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 234112
-
-
Goll, E.1
Ernst, M.2
Moegle-Hofacker, F.3
Stoll, H.4
-
30
-
-
10644250257
-
-
PHRVAO 0031-899X 10.1103/PhysRev.136.B864
-
P. Hohenberg and W. Kohn, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.136.B864 136, B864 (1964).
-
(1964)
Phys. Rev.
, vol.136
-
-
Hohenberg, P.1
Kohn, W.2
-
32
-
-
84855290002
-
-
JCPSA6 0021-9606 10.1063/1.3671384
-
E. Fromager, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3671384 135, 244106 (2011).
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 244106
-
-
Fromager, E.1
-
33
-
-
64249103849
-
-
JMCHEG 0259-9791 10.1007/s10910-008-9497-x
-
J. G. Ángyán, J. Math. Chem. JMCHEG 0259-9791 10.1007/s10910-008-9497-x 46, 1 (2009).
-
(2009)
J. Math. Chem.
, vol.46
, pp. 1
-
-
Ángyán, J.G.1
-
34
-
-
84882450570
-
-
MOPHAM 0026-8976 10.1080/00268976.2013.783640
-
Y. Cornaton, O. Franck, A. M. Teale, and E. Fromager, Mol. Phys. MOPHAM 0026-8976 10.1080/00268976.2013.783640 111, 1275 (2013).
-
(2013)
Mol. Phys.
, vol.111
, pp. 1275
-
-
Cornaton, Y.1
Franck, O.2
Teale, A.M.3
Fromager, E.4
-
35
-
-
84885844134
-
-
dalton 2011, an ab initio electronic structure program. See http://daltonprogram.org/.
-
-
-
-
36
-
-
33746614482
-
-
JCPSA6 0021-9606 10.1063/1.456153
-
T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.456153 90, 1007 (1989).
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007
-
-
Dunning Jr., T.H.1
-
37
-
-
4143095330
-
-
JCPSA6 0021-9606 10.1063/1.462569
-
R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.462569 96, 6796 (1992).
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 6796
-
-
Kendall, R.A.1
Dunning Jr., T.H.2
Harrison, R.J.3
-
38
-
-
3843146349
-
-
JCPSA6 0021-9606 10.1063/1.464303
-
D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464303 98, 1358 (1993).
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 1358
-
-
Woon, D.E.1
Dunning Jr., T.H.2
-
39
-
-
26444474547
-
-
JCPSA6 0021-9606 10.1063/1.466439
-
D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.466439 100, 2975 (1994).
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 2975
-
-
Woon, D.E.1
Dunning Jr., T.H.2
-
41
-
-
0001242018
-
-
JCPSA6 0021-9606 10.1063/1.478678
-
A. K. Wilson, D. E. Woon, K. A. Peterson, and T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478678 110, 7667 (1999).
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 7667
-
-
Wilson, A.K.1
Woon, D.E.2
Peterson, K.A.3
Dunning Jr., T.H.4
-
42
-
-
84856645689
-
-
JMCHEG 0259-9791 10.1007/s10910-011-9819-2
-
R. Marquardt, J. Math. Chem. JMCHEG 0259-9791 10.1007/s10910-011-9819-2 50, 577 (2012).
-
(2012)
J. Math. Chem.
, vol.50
, pp. 577
-
-
Marquardt, R.1
-
43
-
-
68949103969
-
-
JCPSA6 0021-9606 10.1063/1.3187032
-
E. Fromager, F. Réal, P. Wåhlin, U. Wahlgren, and H. J. Aa. Jensen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3187032 131, 054107 (2009).
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 054107
-
-
Fromager, E.1
Réal, F.2
Wåhlin, P.3
Wahlgren, U.4
Jensen, H.J.Aa.5
-
44
-
-
81855213172
-
-
JCPSA6 0021-9606 10.1063/1.3660357
-
M. D. Strømsheim, N. Kumar, S. Coriani, E. Sagvolden, A. M. Teale, and T. Helgaker, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3660357 135, 194109 (2011).
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 194109
-
-
Strømsheim, M.D.1
Kumar, N.2
Coriani, S.3
Sagvolden, E.4
Teale, A.M.5
Helgaker, T.6
-
45
-
-
80052407698
-
-
0021-9606 10.1063/1.3626551
-
J. Toulouse, W. Zhu, A. Savin, G. Jansen, and J. G. Ángyán, J. Chem. Phys. 0021-9606 10.1063/1.3626551 135, 084119 (2011).
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 084119
-
-
Toulouse, J.1
Zhu, W.2
Savin, A.3
Jansen, G.4
Ángyán, J.G.5
|