Modification of optimal complete active space choices for the multiconfigurational spin-tensor electron propagator method for ionization potentials

International Journal of Quantum Chemistry

Volumn 107, Issue 3, 2007, Pages 694-702

  Saha, Rajiv ^a   Dongxia, Ma ^a   Yeager, Danny L ^a  

^a TEXAS A AND M UNIVERSITY   (United States)

Author keywords

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

Indexed keywords

COMPLETE ACTIVE SPACE; ELECTRON PROPAGATOR; MCSTEP;

COMPUTER SIMULATION; CONFORMATIONS; ELECTRONIC STRUCTURE; GREEN'S FUNCTION; IONIZATION; MOLECULAR STRUCTURE;

QUANTUM THEORY;

EID: 33846291045     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21167     Document Type: Article

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