Insufficient description of dispersion in B3LYP and large basis set superposition errors in MP2 calculations can hide peptide conformers

Chemical Physics Letters

Volumn 442, Issue 1-3, 2007, Pages 42-46

  Holroyd, Leo F ^a   van Mourik, Tanja ^a,b  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b UNIVERSITY OF ST ANDREWS   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; APPROXIMATION THEORY; DENSITY FUNCTIONAL THEORY; DISPERSION (WAVES); PHENOLS; ROTATION;

DENSITY FITTING; ENERGY PROFILE; PEPTIDE CONFORMERS; SUPERPOSITION ERRORS;

PEPTIDES;

EID: 34250641957     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2007.05.072     Document Type: Article

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