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Journal of Computational Chemistry

Volumn 23, Issue 8, 2002, Pages 824-833

Spin-orbit coupling of DFT/MRCI wavefunctions: Method, test calculations, and application to thiophene

(3) Kleinschmidt, Martin a Tatchen, Jörg a Marian, Christel M a

a FRAUNHOFER INSTITUTE FOR APPLIED INFORMATION TECHNOLOGY FIT (Germany)

Author keywords

Kohn Sham orbitals; Multireference configuration interaction; Program development; Spin orbit coupling; Thiophene

Indexed keywords

APPROXIMATION THEORY; ELECTRON ENERGY LEVELS; MOLECULES; PHOTOCHEMICAL REACTIONS; PROBABILITY DENSITY FUNCTION; SULFUR COMPOUNDS; WAVE EQUATIONS;

SPIN-ORBIT COUPLING; WAVEFUNCTIONS;

QUANTUM THEORY;

EID: 0036605176 PISSN: 01928651 EISSN: None Source Type: Journal
DOI: 10.1002/jcc.10064 Document Type: Article

Times cited : (154)

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