Analytical energy gradients in second-order Møller-Plesset perturbation theory for extended systems

Journal of Chemical Physics

Volumn 109, Issue 11, 1998, Pages 4147-4155

  Hirata, So ^a   Iwata, Suehiro ^a  

^a GRADUATE UNIVERSITY FOR ADVANCED STUDIES   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; CALCULATIONS; CONVERGENCE OF NUMERICAL METHODS; CRYSTAL STRUCTURE; FINITE DIFFERENCE METHOD; MATHEMATICAL MODELS; MATRIX ALGEBRA; PERTURBATION TECHNIQUES; POLYACETYLENES;

AB INITIO CRYSTAL ORBITAL THEORY; ANALYTICAL GRADIENT METHOD; ENERGY GRADIENT; HARTREE-FOCK EQUATION; MOLLER-PLESSET PERTURBATION THEORY;

LATTICE VIBRATIONS;

EID: 0032529890     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477020     Document Type: Article

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