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Another problem in CASPT2 gradient #243

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FreemanTheMaverick opened this issue Apr 29, 2022 · 2 comments
Open

Another problem in CASPT2 gradient #243

FreemanTheMaverick opened this issue Apr 29, 2022 · 2 comments

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@FreemanTheMaverick
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FreemanTheMaverick commented Apr 29, 2022

Hi.
I ran two similar tasks of CASPT2 gradient evaluation. The only differences between 1.json and 2.json are the molecular geometries and active spaces, but 1.json results in same errors with #183 (comment) while 2.json is fine. Would you please show me how to deal with this problem?
1.json.txt
Gau-68063.archive.txt
2.json.txt
Gau-73504.archive.txt
Uploading .json and .archive is not supported in github, so I change the suffices to .txt. Please change them back after downloading.

@shiozaki
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The content of the archive files is environment-dependent (Boost version, compilers etc) and therefore usually not portable (so others won't be able to reproduce). Generally, issues arise when the archived molecules/wave functions and the calculations are not consistent.

@FreemanTheMaverick
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1.json.txt
OK. I replaced the load_ref part with hf. Now the input file does not depend on any .archive.

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