Large-scale parallel uncontracted multireference-averaged quadratic coupled cluster: The ground state of the chromium dimer revisited

Journal of Physical Chemistry A

Volumn 113, Issue 45, 2009, Pages 12729-12740

  Müller, Thomas ^a  

^a FORSCHUNGSZENTRUM JÜLICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ACCURATE PREDICTION; BASIS SETS; BEST ESTIMATES; BOND DISTANCE; CONFIGURATION SPACE; CONFIGURATION STATE FUNCTIONS; CORRELATED ELECTRONS; COUPLED CLUSTERS; ELECTRON CORRELATION EFFECT; ELECTRON-RICH; EXPERIMENTAL DATA; G FUNCTION; MULTI REFERENCE; MULTI REFERENCE CONFIGURATION INTERACTIONS; PARALLEL IMPLEMENTATIONS; PARALLEL PROGRAM; PERTURBATION THEORY; SYSTEMATIC DEFECTS; VALENCE ELECTRON; VARIATIONAL METHODS; VIBRATIONAL FREQUENCIES; WAVE-FUNCTION EXPANSION;

CHROMIUM; ELECTRON CORRELATIONS; ELECTRON DENSITY MEASUREMENT; ELECTRONS; ERROR COMPENSATION; GROUND STATE; MOLECULAR ORBITALS; PERTURBATION TECHNIQUES; POTENTIAL ENERGY FUNCTIONS; SULFUR COMPOUNDS; WAVE FUNCTIONS;

SET THEORY;

EID: 70449435250     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp905254u     Document Type: Article

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