I was reading a Journal on silver clusters in which the initial electronic structure calculations were done at DFT level using the Gaussian
program system38 with the B3LYP exchange-correlation functional39 and the aug-cc-pVDZ-PP.
http://pubs.acs.org/doi/abs/10.1021/jp404493w
I Was also trying to optimise a test job Using Same Level of theory and basis set for silver atoms using Gaussian09. But it is not working. Log file displays a message "Standard basis: CC-pVDZ (5D, 7F) Atomic number out of range in ccpVDZ".
It was quite confusing.
please mail the reason if someone knows.
It may be this particular basis set for silver is not built-in in gaussian, and one should take it somewhere else (emsl database for example)
Thanks for you response but
I`ve Checked the EMSL website though. In which aug-cc-pVDZ-PP is one of the possible basis set for Ag
As Oleg has mentioned, you can download the corresponding basis set from "EMSL Basis Set Exchange" database. Then you may insert the basis set into the molecule specification section of your file.
Prateek, If I understood you correctly, you do not know, which one to choose. I guess, it’s one without any additions like optimization for RI or additional D-diffuse functions.
Dear Prateek,
I am also facing the same issue ,Can you share your views on how the issue was resolved
Ashima,
Kindly refer to the responses by Bojidarka B. Ivanova and Davood Nori-Shargh.
or look at gaussian.com/gen/ .
Thanks Mr Oleg B. Gadzhiev and Prateek, But I am still stuck with the input file since I am repeatedly getting the error : "Error reading general basis specification"
my input looks like:
%nprocshared=8
%chk=ab.chk
%mem=8380MW
# opt B3LYP/GEN PSEUDO=READ
Title Card Required
0 1
coordinates
S 0
S 15 1.00
3.741000D+05 5.421400D-05
5.605000D+04 4.208550D-04
.......
****
Se 0
S 20 1.00
9.563600D+06 6.300000D-06
1.432100D+06
****
TE 0
TE-ECP 4 28
g potential
1
2 1.0000000 0.0000000
s-g potential
4.890000D-05
..........
Dear Oleg kindly find the attached input file for Gaussian , since I am new to gaussian the input might have many errors ,kindly help to improve them . I want to use aug-cc-pVTZ-PP basis for W and Te and aug-cc-pVTZ for S and Se atoms.
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