Software news and update a flexible implementation of frozen-density embedding for use in multilevel simulations

Journal of Computational Chemistry

Volumn 29, Issue 6, 2008, Pages 1011-1018

  Jacob, Christoph R ^a   Neugebauer, Johannes ^b   Visscher, Lucas ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

^b ETH ZURICH   (Switzerland)

Author keywords

ADF; Density functional theory; Frozen density embedding; Multilevel methods; QM QM methods

Indexed keywords

COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; LARGE SCALE SYSTEMS; OPTIMIZATION; SOFTWARE PACKAGES;

EMBEDDING POTENTIAL; FROZEN-DENSITY EMBEDDING; MULTILEVEL METHODS; MULTILEVEL SIMULATIONS;

EMBEDDED SYSTEMS;

ACETONITRILE; ACETONITRILE DERIVATIVE; WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY;

ACETONITRILES; COMPUTER SIMULATION; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, CHEMICAL; QUANTUM THEORY; WATER;

EID: 41649115060     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20861     Document Type: Article

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