Orbital optimization in the density matrix renormalization group, with applications to polyenes and ß -carotene

Journal of Chemical Physics

Volumn 128, Issue 14, 2008, Pages

  Ghosh, Debashree ^a   Hachmann, Johannes ^a   Yanai, Takeshi ^b   Chan, Garnet Kin Lic ^a  

^a Department of Obstetrics Gynecology   (United States)

^b INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; EXCITED STATES; MATRIX ALGEBRA; OLEFINS; OPTIMIZATION; RAMAN SPECTROSCOPY;

ACTIVE ORBITALS; CAROTENES; COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELD (CASSCF) METHODS; DENSITY MATRIX RENORMALIZATION GROUPS; POLYENES;

MOLECULAR ORBITALS;

EID: 42149189360     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2883976     Document Type: Article

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