Comparison of basis set effects and the performance of Ab Initio and DFT methods for probing equilibrium fluctuations

Journal of Computational Chemistry

Volumn 28, Issue 2, 2007, Pages 478-490

  Walker, Ross C ^a,b   Mercer, Ian P ^a,c   Gould, Ian R ^a   Klug, David R ^a  

^a IMPERIAL COLLEGE LONDON   (United Kingdom)

^b SCRIPPS RESEARCH INSTITUTE   (United States)

^c UNIVERSITY COLLEGE DUBLIN   (Ireland)

Author keywords

Basis set; CIS; Fluctuation dissipation theory; LADH; TD DFT; TD HF

Indexed keywords

ABSORPTION; COMPUTATIONAL GEOMETRY; EMISSION SPECTROSCOPY; MOLECULAR VIBRATIONS; PERTURBATION TECHNIQUES; PHASE EQUILIBRIA;

FLUCTUATION DISSIPATION THEORY; LIVER ALCOHOL DEHYDROGENASE (LADH); MOLECULAR MECHANICAL METHODS; STOKES SHIFT;

MOLECULAR DYNAMICS;

EID: 33846618124     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20559     Document Type: Article

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