Application Of Fourth Order Vibrational Perturbation Theory With Analytic Hartree-fock Force Fields

Gong, Justin Z

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https://hdl.handle.net/2142/51106 Copy

Description

Title

Application Of Fourth Order Vibrational Perturbation Theory With Analytic Hartree-fock Force Fields

Author(s)

Gong, Justin Z

Contributor(s)

• Stanton, John F.
• Matthews, Devin A.

Issue Date

2014-06-19

Keyword(s)

Theory and Computation

Abstract

Fourth-Order Rayleigh-Schrodinger Perturbation Theory (VPT4) is applied to a series of small molecules. The quality of results have been shown to be heavily dependent on the quality of the quintic and sextic force constants used and that numerical sextic force constants converge poorly and are unreliable for VPT4. Using analytic Hartree-Fock force constants, it is shown that these analytic higher-order force constants are comparable to corresponding force constants from numerical calculations at a higher level of theory. Calculations show that analytic Hartree-Fock sextic force constants are reliable and can provide good results with Fourth-Order Rayleigh-Schrodinger Perturbation Theory.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

Permalink

http://hdl.handle.net/2142/51106

DOI

https://doi.org/10.15278/isms.2014.RC05

Copyright and License Information

Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/

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