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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