Projecting small basis with ECP?
Clicked A Few Times
6:06:21 AM PST - Sun, Feb 10th 2019
Hello,
I would like to get the initial energy using ""CRENBS ECP" and then use those movecs for the guess with the basis ""LANL2DZ ECP"....is that possible?
Thanks
Forum Vet
12:32:30 PM PST - Mon, Feb 11th 2019
Why do you want to project from a large core ECP to a small core ECP? This is not going to be good starting point for the SCF
Clicked A Few Times
2:19:39 PM PST - Mon, Feb 11th 2019
Quote:Edoapra
Feb 11th 11:32 am
Why do you want to project from a large core ECP to a small core ECP? This is not going to be good starting point for the SCF
I'm having troubles getting the LANL2DZ to converge.
Forum Vet
11:35:03 AM PST - Tue, Feb 12th 2019
You might want to post your input file so that we can try to help you
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