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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.
Subject(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.
Issue Date:2014-06-19
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Gong, J.Z.; Stanton, J.F.; Matthews, D.A. APPLICATION OF FOURTH ORDER VIBRATIONAL PERTURBATION THEORY WITH ANALYTIC HARTREE-FOCK FORCE FIELDS. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.RC05
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/51106
DOI:10.15278/isms.2014.RC05
Rights Information:Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/
Date Available in IDEALS:2014-09-17
2015-04-14


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