Iterative active-space selection for vibrational configuration interaction calculations using a reduced-coupling VSCF basis

Chemical Physics Letters

Volumn 458, Issue 4-6, 2008, Pages 384-387

  Scribano, Yohann ^a   Benoit, David M ^a  

^a UNIVERSITY OF ULM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; ITERATIVE METHODS; METHANE; PERTURBATION TECHNIQUES; POTENTIAL ENERGY SURFACES; WAVE FUNCTIONS;

BENZOIC ACID MOLECULES; ITERATIVE ACTIVE-SPACE SELECTION; REDUCED-COUPLING VSCF BASIS; VIBRATIONAL CONFIGURATION INTERACTION CALCULATIONS;

MOLECULAR INTERACTIONS;

EID: 44649145271     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2008.05.001     Document Type: Article

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