I am interested in using the CVS option in CI calculations to get core-excited states. I tried to use the MRCC program which possesses this option according to the manual (cvs=...). I performed some test calculations using MRCC with and without the CVS option and got the same results, in particular, the number of configurations was the same with and without that option. I wonder if someone has used this option in MRCC and could share their input. Here is my post about this issue at the MRCC forum:


Kind regards, Evgeniy

  • $\begingroup$ +1. I haven't personally used that option yet. I can try to help if you provide your input file. We have a 30,000 character limit, so we have plenty of space to include files in code blocks! $\endgroup$ Commented May 3, 2023 at 19:40


Browse other questions tagged .