Problems exists in printing cube file in a QMMM simulation
Tianshu Jiang in Beijing
jts2t... at gmail.com
Wed Dec 6 12:12:18 UTC 2017
Hi everyone,
I want to print the cube file according to the following settings in a QMMM
simulation.
&PRINT
&MO_CUBES
NHOMO 1
NLUMO 1
WRITE_CUBE .TRUE.
&EACH
MD 1000
&END
&END MO_CUBES
&END PRINT
&END DFT
Because it is QMMM simulation, the &FORCE_EVAL subsection consists of two
parts: QM part and MM part.
I print the *cube file in the &DFT settings.
But there is no such *.cube file in the current directory.
So, where is the problem ?
Thanks for your reply !
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