Posted by Roser on March 10, 2015 at 10:07:03:

Hello,

I was doing CASPT2 calculations and I saw that an iterative procedure is needed, but I don't understand why. CASPT2 method does not need iterations.

I have read in the manual (section 10.5 Excited states/CASPT2): "Of course, the complete Hˆ0 is used to solve the CASPT2 equations, which is why an iterative procedure is needed."

I had previously problems on the convergence and I would like to understand these iterations.

Thank you!

Roser

- Re: CASPT2 iterations
**Steven Vancoillie***08:53:03 3/26/15*(0)