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Volumn 5, Issue 1, 2009, Pages 116-125

Gradient projection method for constraint optimization and relaxed energy paths on conical intersection spaces and potential energy surfaces

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Indexed keywords


EID: 61449141158     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct8003029     Document Type: Article
Times cited : (9)

References (41)
  • 20
    • 61449126603 scopus 로고    scopus 로고
    • A set of orthogonal vectors spanning the space of the constraints gradients can also be generated by Gram-Schmidt orthogonalization. In this case care has to be taken to detect linear dependencies. The advantage of SVD is that, in addition to providing an orthogonal space, the magnitudes of the gradient vectors is transformed to the weights Sm
    • m.
  • 23
    • 61449167326 scopus 로고    scopus 로고
    • Granovsky, A. A. PC GAMESS version 7.0, accessed Oct. 28, 2008
    • (a) Granovsky, A. A. PC GAMESS version 7.0. http://classic.chem. msu.su/gran/gamess/index.html (accessed Oct. 28, 2008).
  • 25
    • 61449197082 scopus 로고    scopus 로고
    • accessed Oct. 28, 2008
    • http://www.netlib.org/lapack/ (accessed Oct. 28, 2008).
  • 34
    • 61449162443 scopus 로고    scopus 로고
    • The loop approach has been critisized by Vanni et al. These authors conclude in particular that it will be difficult to transform that idea into a computer algorithm. A detailed comparison of the approaches presented by Zilberg and Haas with that of Vanni et al. is far beyond the scope of the present paper. Here it should suffice to note that the Zilberg/Haas approach did work in many cases, in particular when symmetry could be used
    • The loop approach has been critisized by Vanni et al. These authors conclude in particular that it will be difficult to transform that idea into a computer algorithm. A detailed comparison of the approaches presented by Zilberg and Haas with that of Vanni et al. is far beyond the scope of the present paper. Here it should suffice to note that the Zilberg/Haas approach did work in many cases, in particular when symmetry could be used.
  • 36
    • 61449209248 scopus 로고    scopus 로고
    • The minimum active space is CAS(6,6). The bisection algorithm makes, however, very large jumps in configuration space. E.g., the CAS for benzene is started with the orbitals of the TS structure. I observed that in these searches the MCSCF converges faster when the active space is slightly larger than minimal. In the present case one additional occupied orbital was enough.
    • The minimum active space is CAS(6,6). The bisection algorithm makes, however, very large jumps in configuration space. E.g., the CAS for benzene is started with the orbitals of the TS structure. I observed that in these searches the MCSCF converges faster when the active space is slightly larger than minimal. In the present case one additional occupied orbital was enough.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.