The pseudopotentials for GAUSSIAN, CRYSTAL and GAMESS only have the pseudopotential part, where to find the basis set corresponding to one pseudo potential?
best wishes,
Yun-Peng Wang
Search found 2 matches
- Tue Aug 12, 2014 4:58 pm
- Forum: The CASINO program
- Topic: CASINO pseudopotential bases in DFT
- Replies: 6
- Views: 21381
- Tue Aug 12, 2014 3:39 am
- Forum: The CASINO program
- Topic: Pseudopotential problems
- Replies: 2
- Views: 13659
Pseudopotential problems
Hi, I am trying to use GAMESS to generate orbitals. In the GAMESS pseudopotentials, only ECP are defined. What basis set should be used together with those GAMESS pseudopotentials? Before using any pseudo potential, it should be tested. The usual test case is the atomic ionization energy. So what is...