CASPT2 iterations

Posted by Roser on March 11, 2015 at 15:32:50:

Hello,

I am doing CASPT2 calculations and I had a problem with the convergence.
I read the Molcas manual, but I don't understand what these iterations are.

I wrote two times on this board and I didn't see later my message. What is happening?

Thank you

Follow Ups:

• Re: CASPT2 iterations Roser 15:34:38 3/11/15 (1)
  • Re: CASPT2 iterations Kerk Niu 04:36:01 10/07/22 (0)

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