CCL: How to insert basic set manually in GAMES?
- From: Yingbin Ge <yingbin.ge/./gmail.com>
- Subject: CCL: How to insert basic set manually in GAMES?
- Date: Thu, 30 Apr 2015 12:10:24 -0700
Shawkat,
If you meant GAMESS, many examples are provided under the GAMESS folder
after its installation. For example,
$CONTRL SCFTYP=RHF RUNTYP=ENERGY UNITS=BOHR ISPHER=1 $END
$SYSTEM TIMLIM=1 $END
$GUESS GUESS=HUCKEL $END
$ELMOM IEMOM=3 IAMM=4 CUM=.TRUE. $END
$ELFLDG IEFLD=2 $END
$ELPOT IEPOT=1 $END
$ELDENS IEDEN=1 $END
$DATA
Water...properties test...(10,5,2/4,1)/[5,3,2/2,1] basis
Cnv 2
Oxygen 8.0
S 2
1 31.3166 0.243991
2 76.232 0.152763
S 3
1 290.785 0.904785
2 1424.0643 0.121603
3 4643.4485 0.029225
S 2
1 4.6037 0.264438
2 12.8607 0.458240
S 2
1 0.9311 1.051534
2 9.7044 -0.140314
S 1
1 0.2825 1.0
P 3
1 7.90403 0.124190
2 35.1832 0.019580
3 2.30512 0.394730
P 1
1 0.21373 1.0
P 1
1 0.71706 1.0
D 1
1 1.5 1.0
D 1
1 0.5 1.0
Hydrogen 1.0 0.0 1.428036 1.0957706
S 3
1 0.65341 0.817238
2 2.89915 0.231208
3 19.2406 0.032828
S 1
1 0.17758 1.0
P 1
1 1.0 1.0
$END
Another example:
$CONTRL SCFTYP=RHF RUNTYP=HESSIAN PP=SBKJC NZVAR=1 $END
$SYSTEM TIMLIM=1 $END
$GUESS GUESS=HUCKEL $END
$ZMAT IZMAT(1)=1,1,2 $END
$DATA
diatomic phosphorous
Dnh 4
PHOSPHORUS 15.0 0.0000000000 0.0000000000 0.9393077548
SBKJC
D 1
1 0.45 1.0
$END
https://bse.pnl.gov/bse/portal provides coefficients and
exponents of many
basis sets.
Sincerely,
Yingbin
On Wed, Apr 29, 2015 at 9:15 PM, Shawkat Islam sislam|,|swin.edu.au <
owner-chemistry a ccl.net> 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>
>
>
--
Yingbin Ge, Associate Professor
Science Building 207A
Department of Chemistry
Central Washington University
400 E University Way
Ellensburg, WA 98926
Office Phone: 509-963-2817
Email: yingbin a cwu.edu