| From: |
Jaime Combariza <jaimeco <-at-> U.Arizona.EDU> |
| Date: |
Tue, 30 Jun 1998 12:06:06 -0700 (MST) |
| Subject: |
Re: CCL:G:gauopt tool in GAUSSIAN94 ? |
here is an exmaple I used to optimize the basis functions for
an F anion: (The results are close but not exactly the same as those
obtained using GAMESS and the option trudge). Notice the first two lines
and the format.
4 20 T 0.0 0.0
0.10760000V 7.0 V 1.75 V 0.4375 V
#p rhf/gen 6d test scf=direct
F- Optimize last 4 basis functions
-1 1
f
1 0
s 6 1.0
11427.100000 .001801
1722.350000 .013742
395.746000 .068133
115.139000 .233325
33.602600 .589086
4.919010 .299505
SP 3 1.0
55.444100 .114536 .035461
12.632300 .920512 .237451
3.717560 -.003378 .820458
SP 1 1.0
1.165450 1.00000 1.00000
SP 1 1.0
.321892 1.00000 1.00000
SP 1 1.0
<1 12.10> 1.00000 1.00000
D 1 1.0
<2 12.10> 1.00000
D 1 1.0
<3 12.10> 1.00000
D 1 1.0
<4 12.10> 1.000000
****
Then you will run this as:
($path)/gauopt < input_file > output_file
gauopt is a link to g94opt. gauopt calls g94 to run the energy
calculations.
Jaime E. Combariza
jaimeco - at - pecos.rc.arizona.edu
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