✦ LIBER ✦
A new semi-empirical method of correcting large-scale configuration interaction calculations for incomplete dynamic correlation of electrons
✍ Scribed by Franklin B. Brown; Donald G. Truhlar
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 639 KB
- Volume
- 117
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
We show thar large-basis-se1 confiigurallon inleraction calculations includmg al1 single and double excltahons from n wmplctc-active-space optimized by MC SCF melhods recover an approlumatcly wnstant ktction of Ihe ealemal wrreladon energy. Therefore. by scakng this conlribution to the energy, more accurate potential energy NI-WS, barrier helghu to chemical reactions, and porential energy surraces can be calculated.