An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis

Journal of Computational Chemistry

Volumn 28, Issue 5, 2007, Pages 839-856

  Distasio Jr , Robert A ^a   Steele, Ryan P ^a   Rhee, Young Min ^a   Shao, Yihan ^a   Head Gordon, Martin ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Alanine; Auxiliary basis sets; Density fitting; Equilibrium geometries; Force field parameters; MP2 analytical gradient; Pople style basis sets; Resolution of the identity approximation; RI MP2; Second order M ller Plesset theory

Indexed keywords

ALGORITHMS; ATOMIZATION; COMPUTATIONAL METHODS; ENERGY GAP; HYDROGEN BONDS; OPTIMIZATION; PERTURBATION TECHNIQUES;

ALANINE; AUXILIARY BASIS SETS; DENSITY FITTING; EQUILIBRIUM GEOMETRIES; FORCE FIELD PARAMETERS; MP2 ANALYTICAL GRADIENT; POPLE STYLE BASIS SETS; RESOLUTION OF THE IDENTITY APPROXIMATION; SECOND ORDER MØLLER-PLESSET THEORY;

AMINO ACIDS;

EID: 33947220319     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20604     Document Type: Article

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