Search found 2 matches

by Yun_Pen_Wang
Tue Aug 12, 2014 4:58 pm
Forum: The CASINO program
Topic: CASINO pseudopotential bases in DFT
Replies: 6
Views: 15652

Re: CASINO pseudopotential bases in DFT

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
by Yun_Pen_Wang
Tue Aug 12, 2014 3:39 am
Forum: The CASINO program
Topic: Pseudopotential problems
Replies: 2
Views: 9810

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...