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Re^3: Linear Dependence problem in atomic basis.

Alex Granovsky
gran@classic.chem.msu.su

Hi,


On Thu Oct 29 '09 6:40am, ganymede wrote
----------------------------------------
>There are some keywords i have never saw them in the Firfly input manual,is there a detail up-to-date manual of Firfly?so i can find the meanings of these keywords.

$ecpinp

While the $ecpinp group is not explicitly documented, there are several posts
to this forum describing how to deal with ECPs containing H potentials.

$moorth syms=1 symden=1 symvec=1 nostf=1 nozero=1 $end

Some documentation can be found here:

http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?N3c360e4ddT5P-7152-1296+00.htm

regards,
Alex Granovsky

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