Using of AFRE keyword

Posted by Jose Luis Pascual on May 10, 2011 at 17:21:44:

Hello all

I'm doing calculations with CASPT2 and try to select the
proper number of electrons to correlate using AFRE. I'm getting an energy curve in which a part is ''shifted''
vertically with respect to the other part. I suspect of the AFRE. Is there any way of knowing which orbitals are
correlated? (I mean, not just the number of them) Is there any article were I can see how it works??

Thanks a lot

Follow Ups:

• AFRE/ cholesky localization Jose Luis Pascual 11:53:37 6/16/11 (0)
• Re: Using of AFRE keyword Coen de Graaf 14:46:41 5/12/11 (2)
  • Re: Using of AFRE keyword jose luis pascual 19:11:08 5/13/11 (1)
    • Re: Using of AFRE keyword Coen de Graaf 14:03:14 5/19/11 (0)

Post a Followup