I have tried several times to input ma-def2svp basis set in Gaussian Software but received a syntax error. I tried : custom=madef2svp .
ma stands for minimally augmented.
I would be very grateful if anyone kindly inform me the procedure.
Hi Ahsan Ullah!
When your basis set is not on G16, you need to write the "gen" keyword on your command line instead of the basis set. Then you write the coordinates and finally, you put the info of the basis set for every atom involved. The info for every atom must be separated with four asterisks.
I will show you the format that you should follow along
%chk=water.chk
%mem=4GB
%nprocs=4
#p opt freq b3lyp/gen
(leave a blank space here)
Title Card Required
(leave a blank space here)
0 1
H 2.75003900 -0.15335800 -0.68738400
O 2.15041200 -0.17165800 0.06153800
H 2.01471800 -1.09859400 0.27260600
(leave a blank space here)
H 0
S 5 1.00
3.387000D+01 6.068000D-03
5.095000D+00 4.530800D-02
1.159000D+00 2.028220D-01
3.258000D-01 5.039030D-01
1.027000D-01 3.834210D-01
S 1 1.00
3.258000D-01 1.000000D+00
S 1 1.00
1.027000D-01 1.000000D+00
S 1 1.00
0.0252600 1.0000000
P 1 1.00
1.407000D+00 1.000000D+00
P 1 1.00
3.880000D-01 1.000000D+00
P 1 1.00
0.1020000 1.0000000
D 1 1.00
1.057000D+00 1.0000000
D 1 1.00
0.2470000 1.0000000
****
O 0
S 10 1.00
1.533000D+04 5.080000D-04
2.299000D+03 3.929000D-03
5.224000D+02 2.024300D-02
1.473000D+02 7.918100D-02
4.755000D+01 2.306870D-01
1.676000D+01 4.331180D-01
6.207000D+00 3.502600D-01
1.752000D+00 4.272800D-02
6.882000D-01 -8.154000D-03
2.384000D-01 2.381000D-03
S 10 1.00
1.533000D+04 -1.150000D-04
2.299000D+03 -8.950000D-04
5.224000D+02 -4.636000D-03
1.473000D+02 -1.872400D-02
4.755000D+01 -5.846300D-02
1.676000D+01 -1.364630D-01
6.207000D+00 -1.757400D-01
1.752000D+00 1.609340D-01
6.882000D-01 6.034180D-01
2.384000D-01 3.787650D-01
S 1 1.00
1.752000D+00 1.000000D+00
S 1 1.00
2.384000D-01 1.000000D+00
S 1 1.00
0.0737600 1.0000000
P 5 1.00
3.446000D+01 1.592800D-02
7.749000D+00 9.974000D-02
2.280000D+00 3.104920D-01
7.156000D-01 4.910260D-01
2.140000D-01 3.363370D-01
P 1 1.00
7.156000D-01 1.000000D+00
P 1 1.00
2.140000D-01 1.000000D+00
P 1 1.00
0.0597400 1.0000000
D 1 1.00
2.314000D+00 1.000000D+00
D 1 1.00
6.450000D-01 1.000000D+00
D 1 1.00
0.2140000 1.0000000
F 1 1.00
1.428000D+00 1.0000000
F 1 1.00
0.5000000 1.0000000
****
(leave a blank space here)
Hope this helps!
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