SCF CI calculations for vibrational eigenvalues and wavefunctions of systems exhibiting fermi resonance

Todd C. Thompson; Donald G. Truhlar

doi:10.1016/0009-2614(80)80470-2

SCF CI calculations for vibrational eigenvalues and wavefunctions of systems exhibiting fermi resonance

Todd C. Thompson, Donald G. Truhlar

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

78 Scopus citations

Abstract

It is shown that configuration-mixing calculations with configurations built from SCF wavefunctions can be used to provide accurate and compact wavefunctions for systems in which the independent-mode approximation breaks down.

Original language	English (US)
Pages (from-to)	87-90
Number of pages	4
Journal	Chemical Physics Letters
Volume	75
Issue number	1
DOIs	https://doi.org/10.1016/0009-2614(80)80470-2
State	Published - 1980

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10.1016/0009-2614(80)80470-2

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title = "SCF CI calculations for vibrational eigenvalues and wavefunctions of systems exhibiting fermi resonance",

abstract = "It is shown that configuration-mixing calculations with configurations built from SCF wavefunctions can be used to provide accurate and compact wavefunctions for systems in which the independent-mode approximation breaks down.",

author = "Thompson, {Todd C.} and Truhlar, {Donald G.}",

year = "1980",

doi = "10.1016/0009-2614(80)80470-2",

language = "English (US)",

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AU - Thompson, Todd C.

AU - Truhlar, Donald G.

PY - 1980

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N2 - It is shown that configuration-mixing calculations with configurations built from SCF wavefunctions can be used to provide accurate and compact wavefunctions for systems in which the independent-mode approximation breaks down.

AB - It is shown that configuration-mixing calculations with configurations built from SCF wavefunctions can be used to provide accurate and compact wavefunctions for systems in which the independent-mode approximation breaks down.

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DO - 10.1016/0009-2614(80)80470-2

M3 - Article

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VL - 75

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JO - Chemical Physics Letters

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SCF CI calculations for vibrational eigenvalues and wavefunctions of systems exhibiting fermi resonance

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