Ab initio floating occupation molecular orbital-complete active space configuration interaction: An efficient approximation to CASSCF

Journal of Chemical Physics

Volumn 132, Issue 23, 2010, Pages

  Slavíček, Petr ^a,b   Martínez, Todd J ^c  

^a INSTITUTE OF CHEMICAL TECHNOLOGY   (Czech Republic)

^b J HEYROVSKÝ INSTITUTE OF PHYSICAL CHEMISTRY   (Czech Republic)

^c STANFORD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; CAS-SCF; COMPLETE ACTIVE SPACE; COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELDS; POTENTIAL APPLICATIONS;

CHEMICAL BONDS; MOLECULAR MODELING;

MOLECULAR ORBITALS;

EID: 77953849403     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3436501     Document Type: Article

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