On the use of common effective core potentials in density functional calculations. I. Test calculations on transition-metal carbonyls
✍ Scribed by Christoph van Wüllen
- Publisher
- John Wiley and Sons
- Year
- 1996
- Tongue
- English
- Weight
- 456 KB
- Volume
- 58
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
The performance of effective core potentials adjusted at the Hartree-Fock level but applied in density functional calculations has been tested in a set of calculations using various basis sets and/or core potentials. Test molecules have been the first-row transition-metal carbonyls Cr(CO),, Fe(CO),, and Ni(CO), and the second-row carbonyls Mo(CO),, Ru(CO),, and Pd(CO),. Only "small-core" potentials have been used, and these are able to reproduce molecular structures and bond energies from all-electron calculations. Relativistic effects have been estimated for the second-row carbonyls by using quasi-relativistic core potentials.