Alex Granovsky
gran@classic.chem.msu.su
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?
http://pubs.acs.org/doi/pdf/10.1021/jp2040086
It seems one can generate all the required data manually.
Kind regards,
Alex Granovsky
On Wed Dec 25 '13 11:18am, Vyacheslav wrote
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>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 (http://aim.tkgristmill.com), e-mail: aim@tkgristmill.com)
>
>--------------
>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 http://aim.tkgristmill.com/faqs.html#ecps"). 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,
>>Thom
>>
>