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Volumn 13, Issue 16, 2011, Pages 7514-7523

Prediction of electronic structure of organic radicaloid anions using efficient, economical multireference gradient approach

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Indexed keywords


EID: 79953841950     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/c0cp02106g     Document Type: Article
Times cited : (19)

References (100)
  • 46
    • 0003740069 scopus 로고
    • ed. U. Kaldor, Springer-Verlag, Berlin
    • K. F. Freed, in Lecture Notes in Chemistry, ed. U. Kaldor, Springer-Verlag, Berlin, 1989, vol. 52, pp. 1.
    • (1989) Lecture Notes in Chemistry , vol.52 , pp. 1
    • Freed, K.F.1
  • 53
    • 79953864925 scopus 로고    scopus 로고
    • note
    • Since the main objective of the CASSCF and IVO-CASCI methods is to capture static correlation, it is preferable to avoid using large active spaces, which inefficiently recover dynamic correlation effects better treated with subsequent perturbation theory.
  • 70
    • 84913430917 scopus 로고
    • National Resource for Computations in Chemistry, Software Catalog, University of California, Berkeley, CA, Program QG01
    • The GAMESS system of programs by M. Dupuis, D. Spangler and J. J. Wendoloski, National Resource for Computations in Chemistry, Software Catalog, University of California, Berkeley, CA, 1980, Program QG01;
    • (1980) The GAMESS System of Programs
    • Dupuis, M.1    Spangler, D.2    Wendoloski, J.J.3
  • 85
    • 79953864407 scopus 로고    scopus 로고
    • note
    • Despite the tremendous success of single-reference coupled cluster method [where the dominant correlation is dynamical in origin, and is well-described by one- and two-body cluster operators, CCSD] for closed-shell molecules, there are various problems for which the underlying assumption that the wave-function is dominated by one reference function or determinant breaks down. Radicaloid species, dissociation energy surface, and transition states are some often cited examples of problematic cases for CCSD calculations.
  • 94
    • 79953906423 scopus 로고    scopus 로고
    • note
    • As defined by Salem and Rowland, diradicals are molecules having two electrons in two quasi-degenerate orbitals.
  • 95
    • 79953857604 scopus 로고    scopus 로고
    • note
    • The equation-of-motion coupled-cluster (EOM-CC) family of methods allows the computation of a variety of electronically excited open-shell wavefunctions in an efficient and robust single reference procedure.
  • 98
    • 79953845155 scopus 로고    scopus 로고
    • DOI: 10.1021/jp103536w, publication date (web): June 29, Special Issue: Graham R. Fleming Festschrift
    • S. Chattopadhyay, R. K. Chaudhuri and K. F. Freed, J. Phys. Chem. A, DOI: 10.1021/jp103536w, publication date (web): June 29, 2010 [Special Issue: Graham R. Fleming Festschrift].
    • (2010) J. Phys. Chem. A
    • Chattopadhyay, S.1    Chaudhuri, R.K.2    Freed, K.F.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.