I don't see an output...
You have "WriteMullikenPop 1". in your input. If Mulliken charges are good
enough for you (for the default basis set they should be OK), you look for the
string:
mulliken: Atomic and Orbital Populations:
Below that, the "Qtot" column gives you the number of electrons on each atom
(split by spin, if your calculation was unrestricted). You subtract this number
from the number of valence electrons in the neutral atom to get the net charge.
Herbert
niladri patra wrote:
Hi ,
Does anyone have any idea how to calculate the partial atomic charge ? I
can not figure out how to calculate atomic charge. Here is the .fdf and
out file . Is there any file where these charge is calculated?
Thanks,
Niladri Patra
--
Herbert Fruchtl
Senior Scientific Computing Officer
School of Chemistry, School of Mathematics and Statistics
University of St Andrews
--
The University of St Andrews is a charity registered in Scotland:
No SC013532
