Extended group function calculations for H2O, NH3 and CH4
- 1 September 1970
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 4 (5), 487-501
- https://doi.org/10.1002/qua.560040504
Abstract
Wave functions expressed as antisymmetrized products of strongly orthogonal geminals have been evaluated for H2O, NH3 and CH4. The geminals have been expressed as linear combinations of 2 × 2 detors constructed with localized SCF‐MO's. Several ground state observables have been computed together with the electric polarizabilities and magnetic susceptibilities. In addition, a configuration interaction calculation limited to all possible double group excitations has been carried out.This publication has 19 references indexed in Scilit:
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