TY - JOUR
T1 - Static mean-field theory for molecular vibrations
T2 - Self-consistent correlation corrections
AU - Shen, Liyang
AU - Gerber, R. B.
AU - Ratner, Mark A.
PY - 1989/2/17
Y1 - 1989/2/17
N2 - We present an improvement to the self-consistent field (SCF) scheme for coupled vibrations, assuming that the correction to the SCF wavefunction can also be approximately written as a product of single-mode functions. This defines a self-consistent correlations method, whose computational effort scales linearly with the mode number. We test the method by a series of model computations on nonbending triatomics in local coordinates. The scheme seems to be simple and general for correcting SCF wavefunctions for coupled anharmonic vibrations.
AB - We present an improvement to the self-consistent field (SCF) scheme for coupled vibrations, assuming that the correction to the SCF wavefunction can also be approximately written as a product of single-mode functions. This defines a self-consistent correlations method, whose computational effort scales linearly with the mode number. We test the method by a series of model computations on nonbending triatomics in local coordinates. The scheme seems to be simple and general for correcting SCF wavefunctions for coupled anharmonic vibrations.
UR - http://www.scopus.com/inward/record.url?scp=25544467778&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(89)87370-1
DO - 10.1016/S0009-2614(89)87370-1
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AN - SCOPUS:25544467778
SN - 0009-2614
VL - 155
SP - 119
EP - 126
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1
ER -