Hello,
Thank you for your answers. While I am trying with the stable release, can you help me understand why the other scans that do not work ? Did you try to run them with the stable release ?
Hello,
Thank you for your answers. While I am trying with the stable release, can you help me understand why the other scans that do not work ? Did you try to run them with the stable release ?
There have been fixes and improvements for the SAD guess.
see release text: https://github.com/psi4/psi4/releases/tag/v1.3
I didn’t try any of the other scans. Those might work on the stable release. Let us know.
They do not. I compared the output files that I get after the stable release with the one before and they give the same results and same convergence problem at the same distance. Even the h31_180 do not work fine with me. I do not
understand why.
First, can you send us the output files from h31_180
with the stable release? I can compare against my own output file and find where the disagreement is.
The problem is what I thought. The first six lines of the output file are
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.2.1 release
Git: Rev {HEAD} 406f4de
This tells me that you are not using the stable 1.3 release.
How are you calling Psi4?
My bad. I did the update in the root environment and not in the p4env. It worked perfectly with the stable release. Thank you !
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