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Electric dipole moment of diatomic molecules by configuration interaction. IV.The theory of basis set dependence in configuration interaction calculations is discussed, taking into account a perturbation model which is valid for small changes in the self-consistent field orbitals. It is found that basis set corrections are essentially additive through first order. It is shown that an error found in a previously published dipole moment calculation by Green (1972) for the metastable first excited state of CO was indeed due to an inadequate basis set as claimed.
Document ID
19720061204
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
Authors
Green, S.
(NASA Goddard Institute for Space Studies New York, N.Y., United States)
Date Acquired
August 6, 2013
Publication Date
October 1, 1972
Publication Information
Publication: Journal of Chemical Physics
Volume: 57
Subject Category
Physics, Atomic, Molecular, And Nuclear
Accession Number
72A44870
Distribution Limits
Public
Copyright
Other

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