Computation of spectroscopic properties of van der Waals systems from post-SCF ab initio potentials including the EICP alternative counterpoise technique
✍ Scribed by S. Tolosa; J. Espinosa; F. J. Olivares del Valle
- Publisher
- John Wiley and Sons
- Year
- 1991
- Tongue
- English
- Weight
- 749 KB
- Volume
- 12
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
The basis set superposition error (BSSE) is studied using the Counterpoise (CP) technique at SCF and post-SCF level in weakly bonded systems, with the aim of making manifest the overestimate introduced by the Boys and Bernardi method which does not facilitate a valid ab initio construction of potentials in van der Waals systems. The results show that the excess correction introduced by the CP method is to a large extent corrected using the version called the Indirect Counterpoise (ICP) method. The extension of this method to the exchange-polarization and exchange-charge transfer coupling terms provides good ab initio potentials from which quite satisfactory spectroscopic properties can be extracted.