I am working on optimizing zinc oxide using gaussian, but am getting the error "The processing of the last link ended abnormally. All processing has been aborted". How to fix this error? I used the basic sets 6-31G ++ (d,p).
I herewith attached the input file and screenshot of error message
You have zinc in the input file so you will have to use a different basis set. 6-311G cannot be used for higher atomic number atoms.
@Rituparna
Thank you for your response madam that you have given the suggestion to use different basic sets for higher atom.. Please guide me which basic set can use for zinc oxide
Dear Abisha, hi again.
You may use the Ahlrichs basis set (e.g. Def2TZVP ) for Zn and O atoms, but I believe this is not the problem. In your error, the SCF did not converge. This is due to your ZnO model may not be properly defined: 3 Zn bonded to 10 oxygens. You'd better try a unit cell of the crystal structure, like this one for example:
Article Simulation of reconstructions of the polar ZnO (0001) surfaces
In addition, do not use b3lyp, unless you add dispersion corrections, but you'd better try with wB97X-D, a modern and revised functional. Also, do not forget to check that singlet is the ground state instead of higher spin states.
Best, Pablo
Hello Abisha,
You might also like to have a look at the Basis Set Exchange at this link:
https://www.basissetexchange.org/
A very useful resource for Gaussian!
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