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minor changes and bugfixes #82

Merged
merged 7 commits into from
Nov 21, 2023
Merged

minor changes and bugfixes #82

merged 7 commits into from
Nov 21, 2023

Commits on May 30, 2023

  1. Set ORCA default settings when using ORCA 5

    @gorges97
    gorges97 committed May 30, 2023
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  2. basis set can now be set for IP calculations of cations

    @gorges97
    gorges97 committed May 30, 2023
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Commits on Nov 21, 2023

  1. Merge branch 'qcxms:main' into main

    @gorges97
    gorges97 committed Nov 21, 2023
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  2. fixed bug, which overwrites tinit by the value of etemp given in the … 

    …input
    @gorges97
    gorges97 committed Nov 21, 2023
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  3. Merge branch 'main' of https://github.com/gorges97/QCxMS into main

    @gorges97
    gorges97 committed Nov 21, 2023
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  4. deleted some unnecessary printouts

    @gorges97
    gorges97 committed Nov 21, 2023
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  5. deleted unnecessary file

    @gorges97
    gorges97 committed Nov 21, 2023
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