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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.
The text was updated successfully, but these errors were encountered:
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.
Hi.
I ran two similar tasks of CASPT2 gradient evaluation. The only differences between
1.json
and2.json
are the molecular geometries and active spaces, but1.json
results in same errors with #183 (comment) while2.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.The text was updated successfully, but these errors were encountered: