Re: CASPT2 convergence

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Posted by Steven Vancoillie on January 13, 2015 at 11:06:27:

In Reply to: CASPT2 convergence posted by Roser on January 12, 2015 at 16:36:28:

: I did a caspt2 calculation of an Er(III) complex. It didn't converge. Then I did the same calculation with a shift=0.4 and it converged. I want the results without that shift.
: If I repeat the calculation without the shift using the information of the calculation with the shift, will it converge? What do I need (files from the calculation with the shift) to do the new calculation?

What do you mean with " I want the results without that shift."? If the shift is needed to make it converge, you can't do the calculation without the shift...

Alternatively you can use an imaginary shift.


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if B is 1s22s22p1, what is Li?



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