✦ LIBER ✦
Analytical energy gradients with respect to orbital exponents for molecular SCF wavefunctions
✍ Scribed by Kenro Hashimoto; Yoshihiro Osamura
- Book ID
- 103026484
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 474 KB
- Volume
- 164
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Analytic first derivatives of the electronic energy are used to obtain the optimum orbital exponents for molecular SCF wavefunctions. We have employed the McMurchie-Davidson formula, since the energy derivatives require evaluation of molecular integrals with high angular momenta. Optimized orbital exponents are presented for Hz, CH,, NH3, HZ0 and HF with uncontracted Gaussian-type functions. The derivation from the optimized atomic exponents is discussed.