Excited state calculations using phaseless auxiliary-field quantum Monte Carlo: Potential energy curves of low-lying C2 singlet states

Journal of Chemical Physics

Volumn 130, Issue 9, 2009, Pages

  Purwanto, Wirawan ^a   Zhang, Shiwei ^a   Krakauer, Henry ^a  

^a The College of William and Mary   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EXCITED STATES; GROUND STATE; POTENTIAL ENERGY; WAVE FUNCTIONS;

AUXILIARY-FIELD QUANTUM MONTE CARLO; BASIS SETS; COMPLETE ACTIVE SPACES; COMPUTATIONAL COSTS; CONFIGURATION-INTERACTION CALCULATIONS; LOW-LYING SINGLETS; MANY BODIES; POTENTIAL ENERGY CURVES; SIGN/PHASE PROBLEMS; SINGLET STATE; SPECTROSCOPIC CONSTANTS; SYSTEM SIZES; TEST CASE;

MONTE CARLO METHODS;

EID: 62249124810     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3077920     Document Type: Article

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