[Columbus] MCSCF Frequency Calculation

Greg Donne donne.greg7 at gmail.com
Mon Mar 27 11:23:05 EDT 2017


Dear Prof. Lischka,

Sorry for the late response, but I discovered why I wasn't get any
output file for the vibrational frequencies. It wasn't clear for me
that I should execute the script forceconst.pl as well, for me this
step was included in the disp.pl script. After I have done that, I got
the forceconstfls file, so this problem is solved.

But because I was still getting the error bellow, I executed a single
calculation in each one of the displacements directories as you
suggested and they all ended succesfully.

Cp: can not stat
`/home/donne/2_CASSCF/2_freq/DISPLACEMENT/CALC.c7.d-0.001/WORK/fort.12
': No file or directory
Cp: unable to stat
`/home/donne/2_CASSCF/2_OPTG/2_freq/DISPLACEMENT/CALC.c7.d-0.001/WORK/fort.27
': No file or directory
Cp: can not stat
`/home/donne/2_CASSCF/2_freq/DISPLACEMENT/CALC.c7.d-0.001/WORK/fort.29
': No file or directory

So, although I'm able to get the output files, I don't know neither if
these results are reliable nor why I'm still getting this message
when, individually, the displacements directories seems to contain all
the necessary inputs.

Any suggestions?

Thank you for your attention,
Greg.


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