Simplified Non-Empirical Unrestricted Hartree-Fock Approximation (SUHF) for the Calculation of Electronic Ground State Properties of Molecules with Closed and Open Valence Shells. II. Diatomic Molecules
Abstract
A comparison of numerical Simplified Unrestricted Hartree-Fock (SUHF) results (electronic ground state configurations, total energies, first ionization potentials, atomic charges, atomic spin densities of diatomic molecules) with those of equivalent standard calculations suggests the applicability of the non-empirical but drastically simplified procedure. SUHF may even approach ab initio quality obtained with simple (STO-3G) contracted Gaussian basis sets.
- Publication:
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Zeitschrift Naturforschung Teil A
- Pub Date:
- July 1993
- DOI:
- 10.1515/zna-1993-0715
- Bibcode:
- 1993ZNatA..48..834K
- Keywords:
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- Simplified Unrestricted Hartree-Fock approximation (SUHF);
- Diatomic molecules;
- Electronic ground state configurations;
- Total energies;
- First ionization potentials;
- Atomic charges;
- Atomic spin densities