Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly


Re: MG3S basis set

Alex Granovsky
gran@classic.chem.msu.su


Dear Masoud,

the format of the basis set is compatible with Firefly,
however, if you want to create custom basis set file,
you need to reformat it a bit. See e.g., the definitions of
cc-pvxz external basis sets (available at the Downloads section).

Alternatively, you can provide this basis set directly in the input file,
see the attached example.

Regards,
Alex Granovsky


On Thu Oct 7 '10 4:42am, Masoud Nahali wrote
--------------------------------------------
>Dear Firefly users

>The MG3S basis sets which are in "http://comp.chem.umn.edu/basissets/basis.cgi" can not be read and used by Firefly. There is a GAMESS or GAMESSPLUS format in this site. Is the format wrong ? I check the MG3S basis set for oxygen and hydrogen and they do not work. Your help is appreciated in advance. Many Thanks

>Masoud Nahali
>PhD Student of Physical Chemistry
>Sharif University of Technology
>

This message contains the 2 kb attachment
[ water_mg3s.inp ] water/MG3S basis set


[ Previous ] [ Next ] [ Index ]           Fri Oct 8 '10 11:45am
[ Reply ] [ Edit ] [ Delete ]           This message read 710 times