Author Topic: mp2 population analysis  (Read 3895 times)

lyzhu

  • Newbie
  • *
  • Posts: 9
  • Karma: +0/-0
mp2 population analysis
« on: September 21, 2009, 07:33:08 pm »
Dear All,

I tried to do mp2 population analysis for the ground state. Firtly I added $pop nbo AO keyword in the contral file and use $ricc2 mp2 , and then run dscf and ricc2 calculations. However, there is only population analysis in the dscf.out file. There is no population analysis result in the ricc2 output file. What't the matter? How to do correctly? Any comments are very appreciated!

Thanks!

Arnim

  • Developers
  • Sr. Member
  • *
  • Posts: 218
  • Karma: +0/-0
Re: mp2 population analysis
« Reply #1 on: September 22, 2009, 09:19:07 am »
Hi,

on MP2 level you would have to perform a gradient calculation, because the relaxed densities are needed.
Simply add
$ricc2
  geoopt model=mp2
to your control file.

Best,
Arnim