CCL RE: DFT functionals with varying amounts of HF exchange
- From: "Gabor I. Csonka"
- Subject: CCL RE: DFT functionals with varying amounts of HF
- Date: Tue, 17 May 2005 18:07:11 +0200
This will add 20% exact exchange.
This will add 25% exact exchange.
Best regards, Gabor I. Csonka
> -----Original Message-----
> I am trying to do some DFT calculations with the BLYP functional,
> varying the amount of HF exchange using the Gaussian IOps.
> According to the Gaussian 03 Users Reference, the the IOps 3/76, 3/77
> and 3/78 are used for this. To quote the relevant section fron the Users