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How to run calculations?

Takafumi Shiraogawa edited this page Jul 12, 2021 · 1 revision

Performing calculation;
$ cli.py geometries_energies *.xyz **.xyz
$ . commands.sh
$ cli.py geometries_energies

If we would like to use HF instead of CCSD, after implementing the first command and editing apdft.conf,
$ rm -rf QM/
$ cli.py geometries_energies *.xyz **.xyz
$ . commands.sh
$ cli.py geometries_energies

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