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Re: Relativistic and non-relativistic basis sets.

Thomas Pijper
thomaspijper@hotmail.com


Dear Pavlo,

Technically, there is no problem in combining two basis sets in one input file. However, I do not see why you would use a relativistic basis set in Firefly as it is not capable of relativistic calculations such as Douglas–Kroll–Hess or Dyall's Modified Dirac. Also, I would be cautious when mixing basis sets of considerably different qualities (such as using an unpolarized DZ set with a heavily polarized TZ set).

Could you perhaps explain your question a bit more?


Kind regards,
Thom




On Mon Feb 3 '14 9:01pm, Pavlo Solntsev wrote
---------------------------------------------
>Dear Alex.

>I was asked about possibility to use relativistic and non-relativistic basis sets in FF. I mean, is it ok if we combine two different basis sets in one input file?

>Thanks.
>


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