I would like to find the Gibbs free energy of some molecules which contain Sn element. I tried G2, G3, G4MP2, CBS-QB3 methods but I got the below error:
Atomic number out of range for 6-31G basis set
I also tried W1BD but it didn't work either.
I was wondering if you know any mothod with the same level of accuracy but without the above-mentioned problem?
Thanks.
The problem is simply due to the lack of definition of the 6-31G basis set for Sn. You can use many other basis sets though. You can download a different BS from the Basis Set Exchange Database (Article Basis Set Exchange: A Community Database for Computational Sciences
):https://www.basissetexchange.org
Select Sn among the elements and download/copy the BS in the Gaussian flavour. Your BS can be added at the end of your input file. Among the keywords (#) you will want to add the “gen” command to read your external basis sets.
Some worked examples are available here:
https://joaquinbarroso.com/2011/11/02/gen-keyword-gaussian/
I hope this helps.
Hi Narges Masoumi
You can use LANL2DZ basis set. Hope now no issue there.
https://www.basissetexchange.org/
Dear Waseem Ahmad Ansari,
I added this BS to my input but still getting the same error:
Atomic number out of range for 6-311G basis.
%chk=Sn.chk
#t CBS-QB3/Gen Pseudo=Read
ECP and LANL2DZ
0 3
Sn 0. 0. 0.
Sn 0
S 2 1.00
0.5418000 -4.2089644
0.3784000 4.5198368
S 1 1.00
0.0926000 1.0000000
P 2 1.00
1.0470000 -0.1417678
0.1932000 1.0554488
P 1 1.00
0.0630000 1.0000000
****
SN 0
SN-ECP 3 46
f potential
5
0 0.2169021 -0.0665380
1 33.3097182 -29.7469416
2 9.8846832 -61.8307278
2 2.5019593 -18.9410634
2 0.7833323 -2.2384982
s-f potential
5
0 155.6062293 2.9482777
1 56.5145464 63.7614718
2 22.6583648 230.5276788
2 6.5837080 85.0713314
2 1.5947702 28.8215644
p-f potential
5
0 40.4666705 2.6941946
1 13.6218440 44.8271079
2 4.1092688 57.6223370
2 1.5046137 -44.6853312
2 1.3646762 57.1351815
d-f potential
5
0 60.1915052 3.0259297
1 20.4961142 39.5341071
2 8.4438328 68.4686504
2 2.6103790 29.1123764
2 0.6501317 5.8428577
This is what I get at the end of the log file:
Atomic number out of range for 6-311G basis.
Error termination via Lnk1e in /packages/7x/gaussian/g09/l301.exe at Sat Jul 31 05:05:29 2021.
Give a glance at this input file for SnCl2. This should clarify how to work with different basis sets:
nproc=4
%mem=80MW
%chk=sncl2
#p mpw1pw gen opt integral=ultrafine
pop=full gfinput gfprint
SnCl2 model compound with mPW1PW functional
0,1
Sn
Cl,1,2.4
Cl,1,2.4,2,99.
Cl
def2svp
****
Sn 0 S 2 1.00 0.5418000 -4.2089644 0.3784000 4.5198368 S 1 1.00 0.0926000 1.0000000 P 2 1.00 1.0470000 -0.1417678 0.1932000 1.0554488 P 1 1.00 0.0630000 1.0000000 **** SN 0 SN-ECP 3 46 f potential 5 0 0.2169021 -0.0665380 1 33.3097182 -29.7469416 2 9.8846832 -61.8307278 2 2.5019593 -18.9410634 2 0.7833323 -2.2384982 s-f potential 5 0 155.6062293 2.9482777 1 56.5145464 63.7614718 2 22.6583648 230.5276788 2 6.5837080 85.0713314 2 1.5947702 28.8215644 p-f potential 5 0 40.4666705 2.6941946 1 13.6218440 44.8271079 2 4.1092688 57.6223370 2 1.5046137 -44.6853312 2 1.3646762 57.1351815 d-f potential 5 0 60.1915052 3.0259297 1 20.4961142 39.5341071 2 8.4438328 68.4686504 2 2.6103790 29.1123764 2 0.6501317 5.8428577
This examples adopts the Def2-SVP basis set for Cl and LANL2DZ for Sn (taken from EMSL Basis Set Exchange, see above). The final Sn–Cl distance is 2.435 A and the Cl–Sn–Cl angle 98.74°.
Pay attention to leave a blank line at the end.