✦ LIBER ✦
Counterpoise corrected calculations at the correlated level: A simplified method using LMOs
✍ Scribed by C. Kozmutza; E. Kapuy
- Publisher
- John Wiley and Sons
- Year
- 1991
- Tongue
- English
- Weight
- 660 KB
- Volume
- 12
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
Ab initio calculations have been performed in order to investigate the counterpoise corrections, especially at the correlated level for molecular interactions. It is pointed out that, when using a localized representation, the calculations using the MBPT/MPB method can be simplified. The H,O + H,O system was studied, with the use of 6-31 G* basis set. The method allows one to determine the intramolecular correlation components in a simplified way. Boys' localization procedure was applied throughout, both in the occupied as well as in the virtual spaces.