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Re: Punch virtual orbitals when RUNTYPE=OPTIMIZE

lello
raffaele.borrelli@unito.it


OK, that was a stupid question.
One has to add NPUN=2 (or 3) to $STATPT.

On Tue May 14 '13 2:51pm, lello wrote
-------------------------------------
>Hi all,

>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?
>
>
>Thanks,
>Lello


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