Approximate MCSCF optimization for multiconfigurational spin-tensor electron propagator method (MCSTEP): The vertical ionization potentials of CO, HCN, HNC, H 2CO, and O 3

International Journal of Quantum Chemistry

Volumn 108, Issue 1, 2008, Pages 100-111

  Ma, Dongxia ^a   Yeager, Danny L ^a  

^a TEXAS A AND M UNIVERSITY   (United States)

Author keywords

Complete active space; Green's functions; Ionization; electron propagator; MCSTEP

Indexed keywords

COMPLETE ACTIVE SPACE; MULTICONFIGURATIONAL SPIN-TENSOR ELECTRON PROPAGATOR METHOD (MCSTEP); ORBITAL ROTATIONS;

CARBON MONOXIDE; GREEN'S FUNCTION; HYDROGEN INORGANIC COMPOUNDS; IONIZATION POTENTIAL; OPTIMIZATION; OXYGEN;

ELECTRONS;

EID: 36248943615     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21427     Document Type: Article

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