[Columbus] MCSCF Frequency Calculation

[Hans Lischka]

Dear Greg,

I don't know where the fort.12 error comes from.
In any case, I think this is not critical. You can compare the results 
of a calculation in each directory performed automatically by disp.pl or 
by you directly. I would copy an input directory and run runc there. 
These two kinds of calculations should give the same results.
After running forceconst.pl you can check the results as indicated in 
the Columbus webpage (output analysis).
Then you run the program suscal to get the frequencies (see the webpage 
again).

Best regards, Hans

On 3/27/2017 4:23 PM, Greg Donne wrote:
> 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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