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Re: two or more basis sets in calculation

Alex Granovsky
gran@classic.chem.msu.su


Dear Patrick,

>Are there any input samples containing two or more basis sets in calculation? I want to use:
>acc-pVDZ for other atoms and one H atom,
>and cc-pVDZ for other H atoms.

>Another trial is to use:
>6-31++G(d,p) for other atoms and one H atom
>6-31G(p) for other hydrogen atoms.

Sorry for the delayed reply. The answer is as follows.

First, prepare input file using the same basis set for all atoms.
Second, run check run and save punch. Extract the $data group from
punch and manually edit it to fit your needs (you may want to run
another check run using different basis set to combine two data
groups into one).
Finally, replace the old $data group by the new one and remove $basis group.

Hope this helps. Please find attached archive with a sample.




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[ use_of_mixed_bases_sample.rar ]


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