TURBOMOLE Users Forum

TURBOMOLE Modules => Ridft, Rdgrad, Dscf, Grad => Topic started by: patrikrydberg on March 29, 2009, 12:07:15 PM

Title: keeping occupation in dft geometry optimization
Post by: patrikrydberg on March 29, 2009, 12:07:15 PM

I am comparing two different basis sets with DFT for geometry optimization. But every time the system ends up in two different states (different occupation and S**2, it is an open shell system). Even if I start from the orbitals of the other basis set the same end point is always reached.
Is there any way to force dscf to keep the orbitals that I start with?
I simply want to compare geometries from the two basis sets without getting different states obscuring my results.

Title: Re: keeping occupation in dft geometry optimization
Post by: Arnim on April 14, 2009, 01:41:03 PM

Hello,

actually I think, that entries like:
$alpha shells
 a       1-5                                    ( 1 )
$beta shells
 a       1-5                                    ( 1 )
should look the same before and after the optimization.

If you change the basis set with define and get a different occupation, then you
could set them by hand to the values, that you need.

Best,
Arnim