Fixing a bond in DFT
wei.a... at googlemail.com
Tue Nov 18 11:58:42 CET 2014
thanks a lot for your fast reply! Your suggestion helps a lot. Without
RESTRAIN section, the bond is strictly fixed at the target value (my
If I turn on the RESTRAINT section, the bond length follows a harmonic
oscillation, but strength is quite large. Moreover, the temperature
fluctuates too wildly, from 300K to 30000K.
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