New method for approximate Hartree-Fock calculations using density approximations and coulomb field corrections. II

✍ Scribed by Wolf-Eckart Noack

• Publisher: John Wiley and Sons
• Year: 1980
• Tongue: English
• Weight: 741 KB
• Volume: 17
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560170608

✦ Synopsis

Abstract

The HF approximation method that was outlined in Paper I is tested with respect to several molecular properties. Three different levels of approximation a, b, and c are considered. Satisfactory results—compared to corresponding “exact” HF calculations—are obtained with the STO‐3G basis and the approximation level a. At this level the error in the binding energy is 0.001–0.025 a.u. for all considered molecules which contain up to six first‐row atoms as, e.g., cyclopentanone (C~5~OH~8~). The error in the reaction energies considered here is about 4 kcal/mol (the maximal error is 9 kcal/mol). Orbital energies, dipole moments, gross charges, equilibrium geometries, and barriers to internal rotation are well reproduced by the approximation method at all three levels.