Non-empirical pseudopotentials for molecular calculations
Improved three-parameter atomic pseudopotentials are theoretically determined from lithium to krypton. In view of further molecular calculations, accurate expressions are given ...
Publications
View AllNon-empirical pseudopotentials for molecular calculations
Abstract The ability of the atomic pseudopotential proposed in Part I to reproduce the all-electron basis set extension and correlation effects in molecules has been tested on F...
Affiliated Researchers
Institution Info
- Type
- facility
- Country
- FR
- Publications
- 2
- Citations
- 415
External Links
Identifiers
- ROR
- https://ror.org/056g7f250