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Gaussian overlap approximation in the projected Hartree–Fock method

✍ Scribed by P. Van Leuven

Publisher
John Wiley and Sons
Year
1970
Tongue
English
Weight
406 KB
Volume
4
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

A method for the approximate calculation of matrix elements with respect to projected Hartree–Fock wave functions is proposed. The method is tested on some calculations in the many‐parameter AMO method. It is found that the approximation reduces the amount of work, involved in the evaluation of the energy, by a factor of five and that it reproduces the exact values to within a few per cent.

📜 SIMILAR VOLUMES

Simple derivation of conditions for inst
Simple derivation of conditions for instability in the Hartree–Fock and projected Hartree–Fock schemes
✍ Per–olov Löwdin; Jean–Louis Calais; Jacques M. Calazans 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 626 KB

## Abstract The conditions for instability of solutions of Hartree–Fock and projected Hartree–Fock equations are derived in a form involving finite real symmetric matrices. These conditions are also expressed in terms of the Fock–Dirac density matrix, both at the spin–orbital and at the orbital lev