Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

Re: Cheating with basis sets

Alex Granovsky

Dear Alex,

I'm sorry for the delayed reply.

Your approach is quite appropriate. As to the second part of your
question, indeed, you can use different basis sets after each atom
in the $DATA  

Kind regards,
Alex Granovsky

On Fri Aug 15 '14 9:17am, alex wrote
>Dear QChemists,
>I am trying to model a chemical reaction in a complex protein environment.  The system is big with 6-31++G* (c.a. 1K shells and 3K basis functions) so I am considering a truncation. I am thinking about modeling of the “rather environmental” part of the system with something like STO-6G, the several atoms of the “catalytic heart” at 6-311++G** level and the interface between the two at 6-31G theory level. Does it make sense or I am just messing things up? If it is appropriate, is it OK to store particular basis function (from different sets) after each atom in $DATA section of the input?
>Thanks for knowledgeable comments,

[ Previous ] [ Next ] [ Index ]           Thu Aug 21 '14 12:24pm
[ Reply ] [ Edit ] [ Delete ]           This message read 560 times