ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
It has been demonstrated that the soft Coulomb hole method is a reliable and efficient approach to calculate the electron correlation energy for atoms and molecules. In this method the perturbation operator −e−ωr122/r12 is introduced, where ω determines the size of the Coulomb hole. The set of parameters for ω has been redetermined to calculate equilibrium bond distances. Calculations have been performed for 41 homo- and heteronuclear singlet diatomic molecules and ions (X 1Σ+), including atoms of the second and third periods of the periodic table. The soft Coulomb hole correlation energies are compared to the corresponding empirical correlation energies. In general, calculated equilibrium bond distances are in better agreement with the experimental values than Hartree-Fock and Møller-Plesset-2 results. With respect to Møller-Plesset-3, the soft Coulomb hole method gives slightly larger values for the average deviations, except for the homonuclear series. © 1999 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.478664
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