I am currently using Gaussian 09, I need to run a calculation on pcS-0 basis set and I tried to copy the basis set from EMSL basis set exchange but I could not use it. I always got error in my calculations. Can anybody send me a sample input file for Gaussian 09, with basis set taken from EMSL basis set exchange. that will be really helpful in finding the format.
Thanks in advance to those who respond
When using external basis set in G09, you use "gen" keyword. You put it instead of the name of standard basis set.
After the geometry specification, you put the basis set, which you downloaded from EMSL. There is a single blank line following the coordinates. Be sure to add a basis set for all atoms. The basis sets are then separated by four asterisks (****).
# HF/gen
blank line
comment
blank line
0 1
H
Cl 1 1.3
blank line
H basis set
****
Cl basis set
****
blank line
blank line
For a detailed description please visit http://gaussian.com/g_tech/g_ur/k_gen.htm.
You can also write the basis set into a external file, with .gbs extension (gaussian basis set) and ask the program to read this file. To do this, use
# HF/gen [opt,freq,other keywords you are interested in]
blank
comment
blank
charge multiplicity
Cartesian coordinates for Atom 1
Cartesian coordinates for Atom 2
Cartesian coordinates for Atom N
blank
@/home/you/dir1/dir2/dirN/file.gbs
blank
Notice that the path to the file and the name of the file are arbitrary.
The unique care you must take is to take the basis from EMSL in the GAUSSIAN
format, since there are several other formats that are not compatible with G09.
Regards,
Wagner
Thanks for Michal Kolář and Wagner E Richter for their valueable suggestion
i was previously following the Gen keyword but i was not putting 4 asterisks at the end.
thanks
Michal is correct - the 4 asterisks are necessary, and the final TWO blank lines are necessary - we have been tripped up several times by a missing blank line!
Hello everyone,
Below is a sample application for the water molecule. The basis set is: def2-QZVP, downloaded from https://www.basissetexchange.org/
%chk=C:\Users\kenouche\Desktop\filename.chk => Section
# hf/gen opt => Route section
Your title => Title section
0 1 => Charge & multiplicity
---------------------- Molecule specification ----------------------------------
O 0.39722562 0.26226163 0.00000000
H 1.35722559 0.26250273 0.00000000
H 0.07699831 1.16727791 0.00000000
Blank line
H 0
S 4 1.00
190.6916900 0.70815167D-03
28.6055320 0.54678827D-02
6.5095943 0.27966605D-01
1.8412455 0.10764538
S 1 1.00
0.59853725 1.0000000
S 1 1.00
0.21397624 1.0000000
S 1 1.00
0.80316286D-01 1.0000000
P 1 1.00
2.29200000 1.0000000
P 1 1.00
0.83800000 1.0000000
P 1 1.00
0.29200000 1.0000000
D 1 1.00
2.06200000 1.0000000
D 1 1.00
0.66200000 1.0000000
F 1 1.00
1.39700000 1.0000000
****
O 0
S 8 1.00
116506.4690800 0.40383857939D-04
17504.3497240 0.31255139004D-03
3993.4513230 0.16341473495D-02
1133.0063186 0.68283224757D-02
369.99569594 0.24124410221D-01
133.62074349 0.72730206154D-01
52.035643649 0.17934429892
21.461939313 0.33059588895
S 2 1.00
89.835051252 0.96468652996D-01
26.428010844 0.94117481120
S 1 1.00
9.2822824649 1.0000000
S 1 1.00
4.0947728533 1.0000000
S 1 1.00
1.3255349078 1.0000000
S 1 1.00
0.51877230787 1.0000000
S 1 1.00
0.19772676454 1.0000000
P 5 1.00
191.15255810 0.25115697705D-02
45.233356739 0.20039240864D-01
14.353465922 0.93609064762D-01
5.2422371832 0.30618127124
2.0792418599 0.67810501439
P 1 1.00
0.84282371424 1.0000000
P 1 1.00
0.33617694891 1.0000000
P 1 1.00
0.12863997974 1.0000000
D 1 1.00
3.77500000 1.0000000
D 1 1.00
1.30000000 1.0000000
D 1 1.00
0.44400000 1.0000000
F 1 1.00
2.66600000 1.0000000
F 1 1.00
0.85900000 1.0000000
G 1 1.00
1.84600000 1.0000000
****
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