Subject: G98 question about cutoffs.

From: "Edward N. Brothers" <[email-masked]>
Date: Mon, 7 Apr 2003 22:29:03 -0400

Hi!  Two quick questions.

1)  How do you set cutoffs for G98?  In other words, cut off energetic contributions that come from centers more than 8 Angstroms away, including those in DFT calculations.  In other words, I want a way to cutoff integrals AND reset the radii of signifigance for the exchange/correlation.

2)  How do you see which portion of the total energy comes from which term.  I know that KE and NA are printed out, but does G98 ever split apart and print out the exchange and correltion energy of a molecule?

Thanks in advance!
Ed Brothers
Merz Group
Penn State
[email-masked]