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