CCL: Calculation of Magnetic Moment in Gaussian
- From: Ambrish K Srivastava <ambrishphysics+*+gmail.com>
- Subject: CCL: Calculation of Magnetic Moment in Gaussian
- Date: Mon, 18 Mar 2013 20:36:37 +0530
Sent to CCL by: Ambrish K Srivastava [ambrishphysics-$-gmail.com]
Dear all,
I want to add something further in this query-
How to calculate particular orbital contribution to total magnetic moment ?
Hope to see you helpful suggestions..
On 3/18/13, Tjun Kit Min klorin2002===yahoo.co.uk
<owner-chemistry*ccl.net> wrote:
>
> Sent to CCL by: "Tjun Kit Min" [klorin2002*yahoo.co.uk]
> Is the below steps are the right way to calculate Magnetic Moment in G09?
>
> 1. Get the structure with the lowest energy multiplicity.
>
> 2. Use "pop=full" to print out the "Gross Orbital
Population", and then at
> the final (optimized) structure I sum up the "Total" column under
the "Gross
> Orbital Population", then I divided the sum of the "Total"
column by the
> number of atoms and I obtained the "Total Magnetic Moment per
Atom".
>
> Regards
> Min>
>
>
--
*Ambrish K. Srivastava
CSIR Junior Research Fellow
Department of Physics
University of Lucknow
Lucknow, India-226007*