I run several tests to optimizing my system using MP2, B3LYP/6-31G+d, but keep getting these line **** Warning!!: The largest alpha MO coefficient ...... I tried lowering the basis set by removing the polarization and the diffusion function but still getting the same line too on my stream output file. Anyone has suggestions to solve this problem? Opinions are welcomed.
Thank you in advance.
Dear Viny Alfiyah
I have the same problem as yours. if you have solve it? Kindly tell me.
Dear Sikiru Akinyeye Ahmed
After several readings, actually it is not a problem at all. It is only a caution. Usually caused by using an expensive model like MP2 and large basis set to calculate a large system (on my case, it is an organic system with multiple conjugated rings). In my opinion, if there is nothing wrong with your input then just proceed your computation.
Regards,
Viny
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