After optimization of a molecule/atom/ion, the stability calculation output shows the following message "The wavefunction has an internal instability." Definitely, the optimization did not reached the global minima. Now, my specific question is
How to overcome the problem?
Or
How to reach the global minima without changing the theoretical model and basis set?
Few resources which may be helpful,
http://www.cup.uni-muenchen.de/ch/compchem/energy/stability.html
http://gaussian.com/afc/
Dear Sengupta,
Thanks for your excellent suggestion. It really solved my problems.
With best wishes,
Suvendu Paul.
Dear Sir,
Generally, Molecular packages are prepared under restricted conditions, I got same problem with some molecules, in that case I changed the molecular structure, which are suitable for the target study.
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