Breaking symmetry in DFT singlet state calculation


Click here for full thread
Forum Regular
7:43:53 AM PDT - Thu, Jul 21st 2011
Hi,

Have you tried the fragment approach ? There is an example on how to use fragments in the vectors section of the manual.

For example, if you are interested in opposite spins. i.e up on one atom and down on the other

Set mult 1 for one fragment

Set mult -1 for the other fragment

Converge them separately and then use the fragment guess approach to put them together.

Let us know if you need more help with this.

Best,
-Niri