Breaking symmetry in DFT singlet state calculation
Click here for full thread
Forum Vet
1:32:04 PM PDT - Wed, Jul 20th 2011
Can you post the input deck, so I can take a look at it. Without knowing the system it's hard to give more suggestions and help.
Bert
Quote:
Jul 19th 4:52 pm
Unfortunately, "set mixang 45" is not working either.