A comparative study of MP2, B3LYP, RHF and SCC-DFTB force fields in predicting the vibrational spectra of N-acetyl-L-alanine-N'-methyl amide: VA and VCD spectra-Reference-Cited by-同舟云学术

A comparative study of MP2, B3LYP, RHF and SCC-DFTB force fields in predicting the vibrational spectra of N-acetyl-L-alanine-N'-methyl amide: VA and VCD spectra

Published:1999-07 Issue:1-3 Volume:246 Page:13-36
ISSN:0301-0104
Container-title:Chemical Physics
language:en
Short-container-title:Chemical Physics

Author:

Bohr H.G.,Jalkanen K.J.,Elstner M.,Frimand K.,Suhai S.

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference104 articles.

1. Inhomogeneous Electron Gas

2. Self-Consistent Equations Including Exchange and Correlation Effects

3. The calculation of atomic fields

4. J.M. Seminario, Modern Density Functional Theory, volume 2, Elsevier Science, 1995.

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