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

Łukasz Rajchel lrajchel1981 at gmail.com
Thu Jul 10 05:21:18 BST 2008

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
(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,

Łukasz Rajchel
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20080710/83ed7498/attachment.html>

More information about the Molpro-user mailing list