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Direct minimization of the energy by simultaneous variation of parameters in nonorthogonal basis functions. II. Real STOS for first row atoms

✍ Scribed by E. E Weltin

Publisher: John Wiley and Sons
Year: 1977
Tongue: English
Weight: 353 KB
Volume: 11
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560110407

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✦ Synopsis

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 in 4‐configuration functions for the ground state of N. They are not present in either the simpler minimum basis function or in a more complete 8‐configuration function.

📜 SIMILAR VOLUMES

Direct minimization of the energy by sim

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

✍ E. E. Weltin 📂 Article 📅 1976 🏛 John Wiley and Sons 🌐 English ⚖ 580 KB

## 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 o