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Re: Calcium, anions and diffuses functions.

Vyacheslav
kreme_vg@chemy.kolasc.net.ru


Phil,
you can make any basis sets (including different bases for different atoms) and use its as external basis by the options
$BASIS  extfil=.t. GBASIS=basis $END
   
Certainly you should make the basic set in a correct format.

Best regards,
          Vyacheslav
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On Wed May 4 '11 6:36am, Philippe Moussette wrote
-------------------------------------------------
>I'm currently working on a model including interactions between a calcium ion and carboxylates functionnal groups. By looking in the gamess documentation, it seem that it's not possible to use diffuses functions with atom bigger than Ar, like calcium. Is there an alternative way to diffsp = true with a basis set like 6-31G+(p,d)?

>Thanks!

>Phil


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