Subject: Volume and electronic spatial extent (G98)

From: Patrik Johansson <[email-masked]>
Date: Thu, 08 Aug 2002 09:40:26 +0200

Hi all

If a regular Gaussian calculation is performed there is an output part:

"Electronic spatial extent (au): <R**2>= numerical value"

Can this be related to a volume? And if so, how is it defined and what's
the difference compared to calculations done with the Volume keyword
(where 0.001 e/bohr**3 is used)?

any help is much appreciated - and I'll of course summarize

sincerely

/Patrik

-- 

Patrik Johansson ([email-masked])
Scientist @ Materials Physics Group
Chalmers University of Technology
412 96 Goteborg SWEDEN                  NEW!!!
http://fy.chalmers.se/mf/Computer.html
http://fy.chalmers.se/~jpatrik/