ISSN:
1432-2234
Keywords:
PCILO method
;
Localized orbitals
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The perturbative configuration interaction using strictly localized molecular orbitals, called the modified PCILO method, for which the use of the Rayleigh-Schrödinger many-body perturbation theory with the Moller-Plesset Hamiltonian partitioning is characteristic, has been proposed in this communication. On the CNDO/2 and INDO levels of Hamiltonian approximations strictly localized molecular orbitals have been constructed by solving modified Roothaan equations. From the zero and second order energy interatomic distances and harmonic force constants for some diatomic molecules have been calculated. The linear dependence of the correlation energy on the number of valence electrons in the series of the molecules CH4, CH3F, CH2F2, CHF3 and CF4 is perfect.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00552490
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