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qsimulate-open / bagel

Brilliantly Advanced General Electronic-structure Library
GNU General Public License v3.0
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Another problem in CASPT2 gradient #243

Open FreemanTheMaverick opened 2 years ago

FreemanTheMaverick commented 2 years ago

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 https://github.com/qsimulate-open/bagel/issues/183#issue-501577734 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 commented 2 years ago

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 commented 2 years ago

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