Ab initio studies on van der Waals molecules. A comparative study with several basis sets of the C2v HeLi2 system
✍ Scribed by Manuel Matías; Luis M. Tel; Juan J. Novoa
- Publisher
- John Wiley and Sons
- Year
- 1987
- Tongue
- English
- Weight
- 530 KB
- Volume
- 8
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
The potential energy surface of the van der Waals system HeLi2 is computed for the case in which the system has C2v symmetry and at the Li-Li distance (5.005 bohrs). A comparative study of the results for the two methods used, ab znitio Hartree-Fock and second-order Mdler-Plesset, and several basis sets, ranging from minimal to near Hartree-Fock quality, is also done. The results show the importance of correcting the basis set superposition error, and the need, in order to obtain a good description of the potential, of basis sets with polarization functions on all the atoms, when the Mdler-Plesset method is used. At the Hartree-Fock level, the MINI-1 basis gives results almost of the same quality as the near Hartree-Fock basis.