Posted by Boyke Schönborn on February 10, 2009 at 15:48:40:
Hi.
I try to specify an additional diffuse s function with an exponent of 0.0438 on two Nitrogen Atoms which already have the 6-31G(d) basis. Any suggestions how to do that?
I can't find anything either in the users' or developers' manual and already tried to write the function directly into the basis library but each type of functions ends with some kind matrix (overlap maybe?) if there is more than one function of that type and I don't know how to set up the matrix.
Thanks for your help.
Regards,
Boyke