I am working on optimizing of Tm(III) complex using gaussian, but am getting the " Error reading general basis specification" Any help in fixing this. Is there any problem in input file or basis set ? Please help...
%chk=Lig-2-O-TmIII.chk
#p opt b3lyp/gen geom=connectivity 5d 7f pseudo=read
Coordinates
C H O 0
6-31G(d)
****
Tm 0
MWB28
****
Tm 0
MWB28
Hi,
You should mention the full basis set and ECP in your input file. For example, check this website
https://www.tc.uni-koeln.de/PP/clickpse.en.html
or you can also copy from the https://www.basissetexchange.org/
basis set and ECP in your input.
The one you are trying works well if you mention just the SDD basis set.
%chk=Lig-2-O-TmIII.chk
#p opt b3lyp/gen geom=connectivity 5d 7f pseudo=read
title
Coordinates
--Blank Line--
C H O 0
6-31G(d)
****
Tm 0
MWB28
****
--Blank Line--
Tm 0
MWB28
The software expects you to provide the basis set explicitly, you can get the data in https://www.basissetexchange.org/ as told by Arup Sarkar
The explicit form is as follows (this example is for Tm in SARC2-QZVP-DKH):
Tm 0
S 6 1.00
8211204.9480000 0.002352350661
3368068.9479000 -0.000434238145
1381513.2504400 0.004633230585
566668.5838920 0.003717310612
232435.9059650 0.011217920134
95340.4722224 0.018132861361
The rest of the S, P, D, G and H functions are defined in a similar way.
****
- Badges
- Science topic
- Similar topics
- Analytical Chemistry
- Column