Input file for GaAs geometry optimization


Click here for full thread
Forum Vet
4:53:24 PM PDT - Wed, Jun 1st 2011
Gaussian DFT or plane waves? Could you copy the input file in a post so we have some information we can use to help you?

Thanks,

Bert


Quote: May 30th 6:19 am
Hi all,
can you suggest an input file to do DFT geometry optimization for GaAs? I can't get it working (something about the choice of basis set, functional). Thank you!