Problem in Restarting IR Intensities Calculation with CPHF

[xrocquef]

I now have one more problem during the next step, which consists to restart the calculation to obtain the Raman spectrum. In my previous calculations using CPHF I was using the sequence:

FREQCALC
RESTART
INTENS
DIELTENS
5.30029   -0.00000   -0.00000
0.00000    5.30029   -0.00000
0.00000   -0.00000    5.30029
IRSPEC
DAMPFAC
5.0
GAUSS
ENDIR
ENDFREQ

and it was working perfectly, but here I have the following error message:

RESTART FROM  AN INCOMPLETE HESSIAN MATRIX
ERROR **** RESTHES **** RESTART DATA WAS OBTAINED WITH CPHF, USE INTCPHF

Is it possible that the RESTART when using NOINTSYM in the INTCPHF block must be different? I didn't find any lines about NOINTSYM in the USERGUIDE.
Best regards

Xavier

[aerba]

Hi,

Indeed, to restart an INTCPHF intensity calculation, the INTCPHF keyword must be kept.

In your case, the restart input would look something like:

FREQCALC
INTENS
INTRAMAN
INTCPHF
ENDCPHF
RESTART
ENDFREQ

[xrocquef]

Thank you very much Jacques and Alessandro.
Now it works :).
Best regards
Xavier