[tsscds] View of /branches/vdw/examples/assoc.dat

View of /branches/vdw/examples/assoc.dat

Revision 327 - (download) (annotate)
Sun Mar 17 09:19:13 2019 UTC (5 years, 2 months ago) by tsscds
File size: 210 byte(s)

dat files updates

--General section--
charge 0
mult 1
LowLevel pm7 threads=1

--CDS section--
sampling association
A= cat
B= co
rotate 2 com 2.0 1.0


--Screening of the structures section--
avgerr 0.0001	
bigerr 5
thdiss 0.1

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