A handy way to find radical orbitals buried in UHF wavefunctions

Journal of Molecular Structure: THEOCHEM

Volumn 587, Issue 1-3, 2002, Pages 33-41

  Ohta, Katsuhisa ^a  

^a MURORAN INSTITUTE OF TECHNOLOGY   (Japan)

Author keywords

Hole state; Particle state; Radical orbital; Unrestricted Hartree Fock

Indexed keywords

RADICAL;

ARTICLE; CALCULATION; ELECTRON TRANSPORT; ENERGY TRANSFER; GEOMETRY; MOLECULAR DYNAMICS; WAVEFORM;

EID: 0037025241     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(02)00091-X     Document Type: Article

References (13)