Scalable implementation of analytic gradients for second-order Z-averaged perturbation theory using the distributed data interface

Journal of Chemical Physics

Volumn 124, Issue 1, 2006, Pages

  Aikens, Christine M ^a,b   Fletcher, Graham D ^a,c   Schmidt, Michael W ^a   Gordon, Mark S ^a  

^a IOWA STATE UNIVERSITY   (United States)

^b NORTHWESTERN UNIVERSITY   (United States)

^c DARESBURY LABORATORY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

DISTRIBUTED MEMORY; HARTREE-FOCK EQUATIONS; PRECONDITIONER; SECOND-ORDER Z-AVERAGED PERTURBATION THEORY;

ALGORITHMS; GRADIENT METHODS; INTEGRAL EQUATIONS; ITERATIVE METHODS; MATHEMATICAL MODELS; PROBLEM SOLVING;

PERTURBATION TECHNIQUES;

EID: 34547237316     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2140688     Document Type: Article

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