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1qmdff
Julien Steffen edited this page May 3, 2023
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1 revision
1QMDFF [prefix]
If qmdffgen
is called with a keyfile, the prefix of the QM reference is given.
Depending on the used software package, the following files must be present:
- Orca:
prefix.log
andprefix.hess
- Gaussian:
prefix.out
andprefix.chk
, as well as theformchk
utility program from Gaussian in the PATH variable - CP2K:
prefix.out
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