A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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2 years ago
DC=FALSE
SCC=(THIRDFULL=TRUE DAMPXH=TRUE DAMPXHZETA=4.0 LC=false ECONV=1e-06 DCONV=1e-06)
DCDFTB input generated from CMMDE code
2
H 1 -0.1857
H-H.skf H-O.skf
O 2 -0.1575
O-H.skf O-O.skf
3 0 1
O 1.06039208661799 -0.06862963897137 -0.04342373123110
H 2.01940514162871 -0.04988635406523 -0.04223721897876
H 0.75843277175331 0.83996599303660 0.01431095020986