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Re^4: Option AIMPAC does not seem to work

Alex Granovsky

Dear Vyacheslav,

I'm sorry for the incorrect description of this variable in the
manual. This variable is now of integer type.

As to ECP, do you mean the paper below?

It seems one can generate all the required data manually.

Kind regards,
Alex Granovsky

On Wed Dec 25 '13 11:18am, Vyacheslav wrote
>Thank you very much for replay.
>Sorry, I did not think to look for an appropriate topic on the forum, as in the manual ("FF8.0.0 keywords only") logical values are given for Aimpac option.

>Incidentally, in this manual, there is a link to Richard Bader:

>"For information about this program, contact:
>Richard F.W. Bader... "

>This link does not work, as R. Bader died. Probably needs a new link?
>I think the most suitable link is to Todd A. Keith, developer of Aimall software. Something from this information:
>AIMAll, Todd A. Keith, TK Gristmill Software, Overland Park KS, USA (, e-mail:

>I would also like to draw attention of dear Alex Granovsky to the next problem. Thanks to Todd Keith the G03 and G09 programs give out the data for Aimall in a wfx-format that "include additional core density function data to represent the electron density of the ECP-modeled core electrons" (quote from web-page"). This allows to analyze calculations with ECP-bases. As a result, the list of atoms and structures has been considerably extended. Is it possible to implement this feature in FF? Personally, I really need this.

>Best regards,
>     Vyacheslav
>On Tue Dec 24 '13 8:08pm, Thomas Pijper wrote
>>Dear Vyacheslav, Anton,

>>It seems we forgot to update the description of this keyword in our documentation (though it is correctly described on page 226). We'll fix this in the next documentation update.
>>Kind regards,

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