✦ LIBER ✦
A program to test basis sets for quantum calculations with the option to include effective core potentials
✍ Scribed by L. Fernandez Pacios
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 841 KB
- Volume
- 67
- Category
- Article
- ISSN
- 0010-4655
No coin nor oath required. For personal study only.
✦ Synopsis
A computer program to determine orbital properties over STO or GTO basis functions is described. An option is provided to include ab imtio analytical effective core potentials and thus check the more suitable valence-only basis set. Without performing complete atomic or molecular calculations, the program gives useful information on the quality of a given basis set, with special emphasis on properties other than energies, as for example Kr'") integrals and charges integrated over selected radial regions.