Combined self-consistent-field and spin-flip tamm-dancoff density functional approach to potential energy surfaces for photochemistry

Journal of Physical Chemistry Letters

Volumn 4, Issue 2, 2013, Pages 253-258

  Xu, Xuefei ^a   Gozem, Samer ^b   Olivucci, Massimo ^b,c   Truhlar, Donald G ^a  

^a University of Minnesota   (United States)

^b BOWLING GREEN STATE UNIVERSITY   (United States)

^c UNIVERSITY OF SIENA   (Italy)

Author keywords

Excited States; Photochemistry; Spectroscopy

Indexed keywords

CIS-TRANS ISOMERIZATION; CONJUGATED DOUBLE BONDS; DENSITY-FUNCTIONAL APPROACH; EXCHANGE-CORRELATION FUNCTIONALS; EXCITED SINGLET STATE; MR-CISD+Q; MULTI REFERENCE; MULTIREFERENCE CONFIGURATION; PROTONATED SCHIFF BASE OF RETINAL; SELF-CONSISTENT FIELD; SPIN-FLIP; STRONG INTERACTION;

EXCITED STATES; FUNCTIONAL GROUPS; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SPECTROSCOPY;

PHOTOCHEMICAL REACTIONS;

EID: 84872701037     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz301935x     Document Type: Article

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