메뉴 건너뛰기




Volumn 140, Issue 24, 2014, Pages

Efficient and accurate treatment of weak pairs in local CCSD(T) calculations. II. beyond the ring approximation

Author keywords

[No Author keywords available]

Indexed keywords

CLUSTER ANALYSIS; COMPUTATION THEORY; MOLECULAR ORBITALS; NUMERICAL METHODS;

EID: 84903689107     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4884156     Document Type: Article
Times cited : (47)

References (45)
  • 1
    • 0037576213 scopus 로고    scopus 로고
    • Low-order scaling local electron correlation methods. III. Linear scaling local perturbative triples correction (T)
    • DOI 10.1063/1.1323265
    • M. Schütz, J. Chem. Phys. 113, 9986 (2000). 10.1063/1.1323265 (Pubitemid 32076893)
    • (2000) Journal of Chemical Physics , vol.113 , Issue.22 , pp. 9986-10001
    • Schutz, M.1
  • 2
    • 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. Schütz 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
  • 3
    • 0037157291 scopus 로고    scopus 로고
    • Low-order scaling local electron correlation methods. V. Connected triples beyond (T): Linear scaling local CCSDT-1b
    • DOI 10.1063/1.1470497
    • M. Schütz, J. Chem. Phys. 116, 8772 (2002). 10.1063/1.1470497 (Pubitemid 34631424)
    • (2002) Journal of Chemical Physics , vol.116 , Issue.20 , pp. 8772-8785
    • Schutz, M.1
  • 6
    • 24144490637 scopus 로고    scopus 로고
    • Accurate local approximations to the triples correlation energy: Formulation, implementation and tests of 5th-order scaling models
    • DOI 10.1080/00268970412331319227
    • P. E. Maslen, A. Dutoi, M. S. Lee, Y. H. Shao, and M. Head-Gordon, Mol. Phys. 103, 425 (2005). 10.1080/00268970412331319227 (Pubitemid 41632964)
    • (2005) Molecular Physics , vol.103 , Issue.2-3 , pp. 425-437
    • Maslen, P.E.1    Dutoi, A.D.2    Lee, M.S.3    Shao, Y.4    Head-Gordon, M.5
  • 8
  • 12
    • 0002999684 scopus 로고
    • Localized orbitals and localized adjustment functions
    • in, edited by P. O. Löwdin (Academic Press, New York)
    • S. F. Boys, " Localized orbitals and localized adjustment functions," in Quantum Theory of Atoms, Molecules, and the Solid State, edited by P. O. Löwdin (Academic Press, New York, 1966), pp. 253-262.
    • (1966) Quantum Theory of Atoms, Molecules, and the Solid State , pp. 253-262
    • Boys, S.F.1
  • 13
    • 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
  • 14
    • 0002342415 scopus 로고
    • 10.1016/0009-2614(85)85003-X
    • S. Saebø and P. Pulay, Chem. Phys. Lett. 113, 13 (1985). 10.1016/0009-2614(85)85003-X
    • (1985) Chem. Phys. Lett. , vol.113 , pp. 13
    • Saebø, S.1    Pulay, P.2
  • 21
    • 84876383429 scopus 로고    scopus 로고
    • 10.1063/1.4798940
    • D. Kats and F. R. Manby, J. Chem. Phys. 138, 144101 (2013). 10.1063/1.4798940
    • (2013) J. Chem. Phys. , vol.138 , pp. 144101
    • Kats, D.1    Manby, F.R.2
  • 22
    • 84987082509 scopus 로고
    • 10.1002/qua.560050839
    • W. Meyer, Int. J. Quantum Chem. 5 (S5), 341 (1971). 10.1002/qua.560050839
    • (1971) Int. J. Quantum Chem. , vol.5 , Issue.S5 , pp. 341
    • Meyer, W.1
  • 23
    • 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
  • 35
    • 50849121407 scopus 로고    scopus 로고
    • 10.1088/1742-6596/117/1/012027
    • D. Usvyat and M. Schütz, J. Phys.: Conf. Ser. 117, 012027 (2008). 10.1088/1742-6596/117/1/012027
    • (2008) J. Phys.: Conf. Ser. , vol.117 , pp. 012027
    • Usvyat, D.1    Schütz, M.2
  • 40
    • 84903716602 scopus 로고    scopus 로고
    • See supplementary material at E-JCPSA6-140-047424 for a detailed compilation of our test set of complexes, and for detailed numerical results of the test calculations.
    • See supplementary material at http://dx.doi.org/10.1063/1.4884156 E-JCPSA6-140-047424 for a detailed compilation of our test set of complexes, and for detailed numerical results of the test calculations.
  • 42


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.