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Thomas
thomaspijper@hotmail.com

Thank you for your replies.

State averaging over a large number of states, with a high value of NSTATE in $DET, remained a difficulty in the past two days. I tried your suggestions; here are my findings. Setting PURES=.True. in $DET unfortunately didn't help, I think that this setting was set to .True. by default. However, the use of GUGA CASSCF allowed me to successfully work around the problem. Finally, I just tested two of my calculations with the ISPIN and NSTGSS keywords in $DET and this makes the CI convergence problems go away, so this is a very good solution.

Again, thank you for your help.


Kind regards,
Thom