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Ab initio molecular calculations with pseudopotentials: Higher quality calculations on Li2, LiH, and BeH2

✍ Scribed by R. Gáspár; R. Gáspár Jr.

Publisher
John Wiley and Sons
Year
1982
Tongue
English
Weight
319 KB
Volume
22
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

New psudopotentials of higher quality have been used in ab initio molecular calculations. Simple molecular systems like Li~2~, LiH, and BeH~2~ have been investigated with varying basis sets. Energy, geometrical parameters, and dipole moments have been determined. The convergence properties of the various quantities have been investigated. They show characteristic behavior, e.g., stationary value for the energy where such behavior may be expected.

📜 SIMILAR VOLUMES

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✍ R. Gáspár Jr.; R. Gáspár 📂 Article 📅 1979 🏛 John Wiley and Sons 🌐 English ⚖ 388 KB

## Abstract Pseudopotential theory is introduced into the __ab initio__ FSGO molecular fragment method. Pseudopotential molecular fragments using pseudopotentials of double‐zeta quality are characterized, and a method of their assembly into larger molecules is presented. Core–valence electron separ

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