Analytic second derivatives of molecular energies: A density functional implementation

Computer Physics Communications

Volumn 100, Issue 3, 1997, Pages 263-276

  Jacobsen, Heiko ^a   Bérces, Attila ^a   Swerhone, David P ^a   Ziegler, Tom ^a  

^a UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; APPROXIMATION THEORY; COMPUTER SOFTWARE; EFFICIENCY; FINITE DIFFERENCE METHOD; INTEGRATION; MOLECULAR PHYSICS; NUCLEAR PHYSICS; PERTURBATION TECHNIQUES;

AMSTERDAM DENSITY FUNCTIONAL PACKAGE; ANALYTIC SECOND DERIVATIVES; DENSITY FUNCTIONAL THEORY; FROZEN CORE APPROXIMATION; MOLECULAR ENERGY; NUCLEAR DISPLACEMENTS;

DIFFERENTIAL EQUATIONS;

EID: 0031094742     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0010-4655(96)00119-1     Document Type: Article

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