A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.

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CMMDE/cmmde_gui/test/metana5/freq

History

Aditya Wibawa Sakti 57d8339d20 addition to xTB functions		2 years ago
..
freq	addition to xTB functions	2 years ago
cmmd.engrad	addition to xTB functions	2 years ago
cmmd.gbw	addition to xTB functions	2 years ago
cmmd.hess	addition to xTB functions	2 years ago
cmmd.in	addition to xTB functions	2 years ago
cmmd.out	addition to xTB functions	2 years ago
cmmd.xtbrestart	addition to xTB functions	2 years ago
cmmd_property.txt	addition to xTB functions	2 years ago
run.sh	addition to xTB functions	2 years ago
slurm-2918.out	addition to xTB functions	2 years ago