On Tue May 14 '13 2:51pm, lello wrote
>I was running a geometry optimization at MCSCF level followed by a frequency calculation. The numerical Hessian calculation took too long
>for the queue and now I have to restart it.
>The problem is that after NSERCH=0 in the PUNCH file I can only find
>the occupied MCSCF orbitals, virtual orbitals are missing
>(ie the $VEC field contains only the first 80 occupied orbitals,
>not all the 348 that I was expecting).
>I have restarted the job by using the optimized geometry using as
>a guess only the occupied natural orbitals found in the PUNCH file,
>however, the MCSCF procedure converged to a slightly different
>energy (10^-5 hartree above the original energy).
>My first question is: how can I make MCSCF punch all the files
>for each geometry optimization step?
>Second, I am not sure the energy is accurate enough to restart the
>frequency calculation. Indeed the error of 10^-5 hartree is of the
>same order of the energy differences of the numerical differentiation
>scheme. Anyone has any suggestion on how to
>improve the restart of the frequency calculation?