Hi Tiffani,
This means the MCPB.py could not find “Cartesian Force Constants” information in the fchk file. This part of information is actually the Hessian matrix which will be used to derive force constants. So there may be something wrong of your Hessian matrix calculation using Gaussian if you finished the geometry minimization using Gaussian without problem.
Kind regards,
Pengfei
> On Sep 29, 2016, at 4:26 AM, Tiffani Rovira <tiffanirovira.gmail.com> wrote:
>
> Hi users,
>
> I am working with MCPB.py to define my coordinate sphere.
>
> I already arrive to the second step : MCPB.py -i MCPB.in -s 2
>
> However, I obtain this error:
>
> ==================Using the Seminario method to solve the problem.
> Traceback (most recent call last):
> File "/opt/amber16/bin/MCPB.py", line 580, in <module>
> fcfchkf, fclogf, g0x, scalef, bondfc_avg, anglefc_avg)
> File "/opt/amber16/lib/python2.7/site-packages/mcpb/gene_final_frcmod_file.py",
> line 650, in gene_by_QM_fitting_sem
> fcmatrix = get_matrix_from_fchk(chkfname, 3*len(atids))
> File "/opt/amber16/lib/python2.7/site-packages/msmtmol/gauio.py", line
> 300, in get_matrix_from_fchk
> raise pymsmtError('There is no \'Cartesian Force Constants\' found in '
> pymsmtexp.pymsmtError: There is no 'Cartesian Force Constants' found in the
> fchk file. Please check whether the Gaussian jobs are finished normally,
> and whether you are using the correct fchk file.
>
> The fchk file does not contain the Cartesian Force Constants
> only Internal Force Constants
> .
>
>
> How can deal with this problem?
>
> Thank you in advanced for your help
>
> Tiffani
>
> Perfil público*https://es.linkedin.com/in/tiffanirovira
> <https://es.linkedin.com/in/tiffanirovira>*
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Received on Fri Sep 30 2016 - 20:00:02 PDT
