CCL: Calculation of Magnetic Moment in Gaussian



 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*