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Direct minimization of the energy by simultaneous variation of parameters in nonorthogonal basis functions. I. Method

✍ Scribed by E. E. Weltin

Publisher
John Wiley and Sons
Year
1976
Tongue
English
Weight
580 KB
Volume
10
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

A direct method to optimize parameters in nonorthogonal basis orbitals is discussed. The partial derivatives of the energy of the state of interest, not necessarily the ground state, with respect to the orbital parameters are calculated analytically. The required cofactors up to third order of the overlap matrices over spin‐space orbitals in pairs of Slater determinants are calculated by biorthogonalization. All parameters are varied simultaneiously in the direction of the negative gradient (steepest descent). A search logic with dynamically adjusted step‐size is shown, in the example of the minimum basis Ne ground state, to find the energy minimum in an efficient manner.

📜 SIMILAR VOLUMES

Direct minimization of the energy by sim
Direct minimization of the energy by simultaneous variation of parameters in nonorthogonal basis functions. II. Real STOS for first row atoms
✍ E. E Weltin 📂 Article 📅 1977 🏛 John Wiley and Sons 🌐 English ⚖ 353 KB

## Abstract The parameter optimization method of Part I is applied to the exponents of real STOS of first row atoms. In addition to minimum basis ground states, some independently optimized excited states are discussed in the case of Be. Local minima on the energy versus parameter surface are found