CCL: How to insert basic set manually in GAMES?
- From: Mariusz Radon <mariusz.radon*|*gmail.com>
- Subject: CCL: How to insert basic set manually in GAMES?
- Date: Thu, 30 Apr 2015 19:25:02 +0200
Sent to CCL by: Mariusz Radon [mariusz.radon^-^gmail.com]
On 04/30/2015 06:15 AM, Shawkat Islam sislam|,|swin.edu.au wrote:
> Sent to CCL by: "Shawkat Islam" [sislam===swin.edu.au]
> Hi, I want to use two different basic sets for my molecule, one of which is
> not in the GAMES default basic set. How I can I insert that manually in the
> input files?
>
> Thanks
>
Hi,
take a look at this (from INPUT.DOC in GAMESS documentation):
"""
EXTFIL = a flag to read basis sets from an external file,
defined by EXTBAS, rather than from $DATA.
(default=.false.)
"""
You can download many basis sets in the GAMESS format from EMSL Basis
Set Exachange.
Best,
Mariusz>
>
--
Dr Mariusz Radon, Ph.D.
Coordination Chemistry Group
Faculty of Chemistry
Jagiellonian University
ul. Ingardena 3, 30-060 Krakow, Poland
http://www2.chemia.uj.edu.pl/~mradon