Analytical energy gradients for internally contracted second-order multireference perturbation theory

Journal of Chemical Physics

Volumn 119, Issue 10, 2003, Pages 5044-5057

  Celani, Paolo ^a   Werner, Hans Joachim ^a  

^a UNIVERSITY OF STUTTGART   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EIGENVALUES AND EIGENFUNCTIONS; ELECTRONS; GROUND STATE; HAMILTONIANS; LAGRANGE MULTIPLIERS; LINEAR EQUATIONS; MATHEMATICAL OPERATORS; MATRIX ALGEBRA; OPTIMIZATION; ORGANIC COMPOUNDS; VECTORS;

COMPLETE ACTIVE SPACE REFERENCE FUNCTIONS; COUPLED CLUSTER GRADIENT THEORY; EXCITATION ENERGIES; FULLY CONTRACTED FIRST-ORDER WAVE FUNCTIONS; MULTICONFIGURATION SELF-CONSISTENT FIELD REFERENCE FUNCTIONS; PYRROLE; RYDBERG STATES; SECOND ORDER MULTIREFERENCE PERTURBATION THEORY;

PERTURBATION TECHNIQUES;

EID: 0141428898     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1597672     Document Type: Article

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