Enhanced results and fixed problem with psi4.ini #34
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paulsaxe
commented
Jul 30, 2024
paulsaxe
commented
- Added to the results by using cclib to parse the output.
- If ~/SEAMM/psi4.ini did not exist the version that was automatically created was not complete, causing calculations to fail.
* Added to the results by using cclib to parse the output. * If ~/SEAMM/psi4.ini did not exist the version that was automatically created was not complete, causing calculations to fail.
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