A combined freeze-and-cut strategy for the description of large molecular systems using a localized orbitals approach

Journal of Computational Chemistry

Volumn 26, Issue 10, 2005, Pages 1042-1051

  Borini, Stefano ^a   Maynau, Daniel ^b   Evangelisti, Stefano ^b  

^a UNIVERSITY OF FERRARA   (Italy)

^b UNIVERSITÉ PAUL SABATIER   (France)

Author keywords

Ab initio; CAS SCF; Local orbitals; Polyenals

Indexed keywords

ALDEHYDES; CONVERGENCE OF NUMERICAL METHODS; FREEZING; MATRIX ALGEBRA; PERTURBATION TECHNIQUES; QUANTUM THEORY;

AN INITIO; CAS-SCF; LOCAL ORBITALS; POLYENALS;

MOLECULAR DYNAMICS;

EID: 23144457947     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20236     Document Type: Article

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