PC GAMESS/Firefly-related discussion club



Learn how to ask questions correctly

Re^3: Different basis sets with polarization functions for different atoms

Pedro Silva
pedros@ufp.pt

On Fri Nov 6 '09 8:50am, Dmitry Ryndyk wrote
--------------------------------------------
>Thank you!

>The suggestion is really good. First, I simply inserted new basis sets from punch into input file, it works perfect. What should be the name of the basis file?

It should be called:

BASIS.LIB

As far as I know, using this strategy allows one to have different basis sets for different ELEMENTS, but every atom of an element will have the SAME basis set (so that you cannot have "unimportant" carbon atoms as 3-21G and "relevant" carbon atoms as 6-31G*)

[ Previous ] [ Next ] [ Index ]           Sat Nov 7 '09 3:57pm
[ Reply ] [ Edit ] [ Delete ]           This message read 887 times