Ab initio calculations of polarizabilities of small molecules with Gauss-type function depending on perturbation
Tóm tắt
An analytical method to determine polarizability tensor components for small molecules with closed shells is suggested. The dependence of initial basis set of Gauss-type functions on the perturbation parameter is taken into account within the framework of uncoupled variant of Hartree-Fock-Roothaan perturbation theory. The capabilities of developed approach are shown by the calculations of polarizability tensor components of HF and H2O molecules, which were performed with minimal basis set of functions.
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