[molpro-user] Vxc: exchange-correlation potential matrix

[Peter Reinhardt]

Dear Rajchel,
perhaps you should consider doing the KS iterations first, saving
the orbitals, forming a density and creating the potential later on, like

ks,b3lyp;
orbitals,2200.1
wf, 10

matrop
load,orb,orbitals,2200.1
dens,densu,orb,  5
save,densu,2201.1

dft,b3lyp;
density,2201.1
potential,2900.1

Yours,
   Peter Reinhardt


£ukasz Rajchel wrote:
> Dear Molpro Users,
>
> I would like to save the exchange-correlation potential matrix in AO basis
> to Molpro record. According to Molpro Manual, the option for that is
> simply
> POTENTIAL,rec.fil
> (see http://www.molpro.net/info/current//doc/manual/node178.html#14127)
>
> However, this doesn't seem to work: after running RKS calculations, say
>
> ------
> {rks,PBEX; wf,2,1,0; potential,2000.2}
> ------
>
> I get the output saying
>
> ------
> Unknown directive POTENTIAL for command RKS-SCF
>
>   1 input errors found
>
> ? Error
> ? Input errors!
> ? The problem occurs in check_input
> ------
>
> Is there any way to save the Vxc matrix to a record?
>
> Thanks in advance for your answers,
>
> best regards,
>
> £ukasz Rajchel
>


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