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Volumn 134, Issue 4, 2011, Pages

Tensor factorizations of local second-order Mller-Plesset theory

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC ORBITAL; COMPACT REPRESENTATION; COMPUTATIONAL TIME; ELECTRONIC WAVE FUNCTIONS; LOW-COMPLEXITY; NATURAL ORBITALS; PLESSET PERTURBATION THEORY; POTENTIAL ENERGY CURVES; REACTION ENERGY; SECOND ORDERS; TENSOR FACTORIZATION; TENSOR REPRESENTATION; TOTAL ENERGY; VIRTUAL ORBITALS;

EID: 79551611498     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3528935     Document Type: Article
Times cited : (168)

References (60)
  • 1
    • 0001701339 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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
  • 22
    • 42949104011 scopus 로고    scopus 로고
    • 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
  • 25
    • 38849155244 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 42
    • 0002342415 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 50
    • 33746614482 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 58
    • 51749086602 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.