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Re: Creating higher basis set orbitals from the lower level basis set orbitals

Thomas Pijper
thomaspijper@hotmail.com


Dear Pejer,

This is possible with the $GUESS EXTRA keyword and $EXTRAF group. How this works is explained on page 78-79 of the manual. In short, you will need to use the $VEC group from the 6-31G(d) calculation in the input for the 6-31G(d,p) calculation, specify

 $GUESS GUESS=MOREAD NORB= EXTRA=.T. $END

and finally use the $EXTRAF group to specify which atoms will have extra functions.


Kind regards,
Thom




On Mon Feb 17 '14 5:56pm, pejer wrote
-------------------------------------
>Dear all.

>If I have orbitals with basis set 6-31G(d) for example, and I want to get the new orbitals with basis set 6-31G(d,p), is it possible to get the new ( 6-31G(d,p) ) with upgrading the old ( 6,31G(d) )? Probably it can saving time without calculating the new ( 6-31G(d,p) ) from the very beginning.

>Best regards,
>Pejer

[ This message was edited on Mon Feb 17 '14 at 6:21pm by the author ]


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