[DFTB-Plus-User] xtb warning message
Arun Sharma
anonymousarun at gmail.com
Sun Jun 11 16:36:30 CEST 2023
Hello,
I have been exploring xtb and used it to run docking on an ion pair. I get
the following message in the .log file. The xyz files of input structures
were obtained from Gaussian output files. Is there a way to optimize
monomers using xtb before submission so that the interaction energies
output are physical?
---------------------------
Interaction energies
---------------------------
Attention: monomers are not optimized
Interaction energies are not physical
Thank you,
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