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Tagged with multi-reference software
3
questions
4
votes
0
answers
153
views
How can I save and read the CI vector during CASSCF calculations in Gaussian?
I have searched through the GAUSSIAN 16 manual and have not been able to solve these two related issues:
(1) I want to be able to save the CI vector and load it as an initial guess for a different ...
- 1,026
-2
votes
1
answer
267
views
How to specify complete active spaces in the Dalton software package? [closed]
What do the numbers for specifying the inactive and active space of a Dalton calculation mean?
For example, I do not understand what the following numbers refer to:
...
- 353
6
votes
1
answer
829
views
How can I choose the right symmetry in CAS calculation using MOLCAS?
With $C_{2\mathrm{v}}$ symmetry and a closed shell configuration, how can I choose the occupation for each irreducible representation in the input file?
- 109