𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Importance of the quality of metal and ligand basis sets in transition metal species

✍ Scribed by Gavin Williams, T.; Wilson, Angela K.


Book ID
120665361
Publisher
American Institute of Physics
Year
2008
Tongue
English
Weight
456 KB
Volume
129
Category
Article
ISSN
0021-9606

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Gaussian basis sets for molecular calcul
✍ Hay, P. Jeffrey πŸ“‚ Article πŸ“… 1977 πŸ› American Institute of Physics 🌐 English βš– 883 KB

Augmented (4d) and (5d) Gaussian basis sets are presented which provide a balanced description of the 4s23dnβˆ’2, 4s3dnβˆ’1, and 3dn configurations of transitionβˆ’metal atoms. When compared to accurate Hartree–Fock calculations, the (4d) and (5d) expansions in the literature, which have been optimized fo