Basis set and correlation effects on geo
✍
Anders Broo
📂
Article
📅
1996
🏛
John Wiley and Sons
🌐
English
⚖ 1001 KB
An extensive investigation of the basis-set effect on the predicted geometry of the redox pair [ R U ( N H ~) ~] ~+ / ~+ is presented. Basis sets where the core electrons have been replaced with a relativistic core potential as well as all-electron basis sets were tested. Best agreement with observa