Ab initio calculations of spin-orbit contribution to the zero-field splitting tensors of nπ* excited states by the CASSCF method with MRMP2 energy correction

Chemical Physics Letters

Volumn 477, Issue 4-6, 2009, Pages 369-373

  Sugisaki, Kenji ^a   Toyota, Kazuo ^a   Sato, Kazunobu ^a   Shiomi, Daisuke ^a   Kitagawa, Masahiro ^b   Takui, Takeji ^a  

^a Osaka Prefecture University   (Japan)

^b OSAKA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; CAS-SCF; ENERGY CORRECTION; ENERGY DIFFERENCES; EXCITED TRIPLET STATE; GEOMETRY RELAXATION; SPIN ORBITS; SPIN-ORBIT COUPLINGS; SUM-OVER-STATES; ZERO-FIELD SPLITTING;

EXCITED STATES; ORBITS; SPIN DYNAMICS;

TENSORS;

EID: 67651247157     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2009.07.007     Document Type: Article

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