Analytical energy gradients for local second-order Moøller-Plesset perturbation theory using density fitting approximations

Journal of Chemical Physics

Volumn 121, Issue 2, 2004, Pages 737-750

  Schütz, Martin ^a   Werner, Hans Joachim ^a   Lindh, Roland ^b   Manby, Frederick R ^c  

^a UNIVERSITY OF STUTTGART   (Germany)

^b LUND UNIVERSITY   (Sweden)

^c UNIVERSITY OF BRISTOL   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; COMPUTATIONAL METHODS; DERIVATIVES; ELECTRONS; FUNCTIONS; LAGRANGE MULTIPLIERS; MATRIX ALGEBRA; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; PERTURBATION TECHNIQUES;

COMPUTATIONAL COSTS; DENSITY FITTING (DF) METHODS; ENERGY DERIVATIVES; MOLECULAR ORBITALS (MO);

MOLECULAR PHYSICS;

EID: 3242693466     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1760747     Document Type: Article

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