CCL: BSSE calculation m06 level in NWChem
- From: Ulf Ekström <ulfek^few.vu.nl>
- Subject: CCL: BSSE calculation m06 level in NWChem
- Date: Wed, 3 Nov 2010 14:14:48 +0100
Sent to CCL by: =?ISO-8859-1?Q?Ulf_Ekstr=F6m?= [ulfek!^!few.vu.nl]
> Can anyone tell me how to do bsse calculation in M06 level using NWCHem
> software? Kindly tell how to put an input.
Just a comment: for M06 the integration grid is quite important so you
have to look into that as well (something like "grid superposition
error"). I know this is not what you asked for, sorry if you already
knew about it.
Sincerely,
Ulf Ekstrom