Hi all,
I just try to perform a calculation for a cluster of TinOxide for determining a reaction mechanism in an organic reaction. I tried to run this calculation using a mixing basis set Lanl2dz for tin atoms and 6-311++g(d,p) for oxygen, but, after run, I obtained the next error (I am attaching the .log file, all calculation in Gaussian09):
There are 22 symmetry adapted basis functions of B3 symmetry.
There are 116 occupied orbitals but only 88 basis functions!
Error termination via Lnk1e in /usr/src/g09/l301.exe at Thu May 14 07:37:12 2020.
What is the reason for this error? Do I need to use a large basis sets?
As I have seen several studies using the same computational method as I performed, I am very confused for this.
Thanks in advance,
Julián :)
Hi,
You have not specified any basis set for your atoms present in the cluster.
Warning: center 1 has no basis functions!
Warning: center 4 has no basis functions!
Warning: center 5 has no basis functions!
Warning: center 6 has no basis functions!
Check this manual page:
https://gaussian.com/gen/
Hi Julián,
Maybe if you show the input we can see problem better.
Anyway, some comments:
-You can use pseudopotentials for Sn, and your job will be faster (I think the problem is because you don't have enough basis to describe core electrons... So forget about them!!)
-triple-z basis for one atom and double-z for another... Maybe it's not a good idea, you can have some fake charge transfer, since you are not describing with the same "quality" both elements. So I'd use something as 6-31G(d,p) for oxygen.
Geometries barely change from DZ to TZ, so I think it should be enough.
-See attached file, just a single point of SnO using pseudos!
Also, you can use "Def2XXXXX" basis (https://gaussian.com/basissets/) which include pseudopotentials.
Hope it helps,
Fernando
Hi,
Why do you use mix basis set? Use lanl2dz for both Sn and O or use 6-31G(d,p) for O.
Enam
I agree with Fernando that an input file would have been helpful. Note that the warnings are only for the Sn atoms. So, the basis set for the O atoms are being read. I think you need a pseudo=read line (see Fernando's example) and the second section for LANL2DZ which specifies the pseudopotential.
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