메뉴 건너뛰기




Volumn 139, Issue 19, 2013, Pages

The Jastrow antisymmetric geminal power in Hilbert space: Theory, benchmarking, and application to a novel transition state

Author keywords

[No Author keywords available]

Indexed keywords

BOND-STRETCHING; DYNAMIC CORRELATION; MULTI REFERENCE; MULTIPLE RESONANCES; QUANTUM MONTE CARLO; SIZE-CONSISTENCY; TRANSITION STATE; VARIATIONAL ENERGIES;

EID: 84903362651     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4829835     Document Type: Article
Times cited : (104)

References (48)
  • 14
  • 15
    • 84869054105 scopus 로고    scopus 로고
    • 10.1103/PhysRevLett.109.203001
    • E. Neuscamman, Phys. Rev. Lett. 109, 203001 (2012). 10.1103/PhysRevLett. 109.203001
    • (2012) Phys. Rev. Lett. , vol.109 , pp. 203001
    • Neuscamman, E.1
  • 20
    • 0004108880 scopus 로고    scopus 로고
    • NATO ASI Series C Vol., edited by M. P. Nightingale and C. J. Umrigar (Kluwer, Dordrecht).
    • Quantum Monte Carlo Methods in Physics and Chemistry, NATO ASI Series C Vol. 525, edited by, M. P. Nightingale, and, C. J. Umrigar, (Kluwer, Dordrecht, 1999).
    • (1999) Quantum Monte Carlo Methods in Physics and Chemistry , vol.525
  • 22
    • 84903369568 scopus 로고    scopus 로고
    • The Matrix Reference Manual, ; see online at.
    • M. Brookes, The Matrix Reference Manual, (2011); see online at http://www.ee.imperial.ac.uk/hp/staff/dmb/matrix/intro.html.
    • (2011)
    • Brookes, M.1
  • 27
    • 0000198266 scopus 로고
    • 10.1016/0021-9991(90)90124-J
    • R. B. Morgan, J. Comput. Phys. 89, 241 (1990). 10.1016/0021-9991(90) 90124-J
    • (1990) J. Comput. Phys. , vol.89 , pp. 241
    • Morgan, R.B.1
  • 28
    • 34248403050 scopus 로고    scopus 로고
    • 10.1002/jcc.20573
    • T. D. Crawford, J. Comput. Chem. 28, 1610 (2007). 10.1002/jcc.20573
    • (2007) J. Comput. Chem. , vol.28 , pp. 1610
    • Crawford, T.D.1
  • 29
    • 0001232986 scopus 로고
    • 10.1016/0009-2614(84)85513-X
    • P. Knowles and N. Handy, Chem. Phys. Lett. 111, 315 (1984). 10.1016/0009-2614(84)85513-X
    • (1984) Chem. Phys. Lett. , vol.111 , pp. 315
    • Knowles, P.1    Handy, N.2
  • 31
    • 0001031742 scopus 로고    scopus 로고
    • 10.1080/00268979609482499
    • H.-J. Werner, Mol. Phys. 89, 645 (1996). 10.1080/00268979609482499
    • (1996) Mol. Phys. , vol.89 , pp. 645
    • Werner, H.-J.1
  • 34
    • 84903369560 scopus 로고    scopus 로고
    • MOLPRO, version 2012.1, a package of ab initio programs, see.
    • H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz, MOLPRO, version 2012.1, a package of ab initio programs, 2012, see http://www.molpro.net.
    • (2012)
    • Werner, H.-J.1    Knowles, P.J.2    Knizia, G.3    Manby, F.R.4    Schütz, M.5
  • 36
    • 0000189651 scopus 로고
    • 10.1063/1.464913
    • A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 39
    • 84966262179 scopus 로고
    • 10.1090/S0025-5718-1980-0572855-7
    • J. Nocedal, Math. Comput. 35, 773 (1980). 10.1090/S0025-5718-1980- 0572855-7
    • (1980) Math. Comput. , vol.35 , pp. 773
    • Nocedal, J.1
  • 43
    • 84903369561 scopus 로고    scopus 로고
    • See supplementary material at E-JCPSA6-139-053343 for transition state geometries.
    • See supplementary material at http://dx.doi.org/10.1063/1.4829835 E-JCPSA6-139-053343 for transition state geometries.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.