Dissected NICS

Dissected NICS

Postby jyothish joy » Tue Dec 09, 2014 12:39 am

Hello,

I need some help regarding the calculation of Dissected NICS in Gaussian09-d01 using NBO-6 program. I have used " CMO NCS<CSA>" key word in the Gaussian input file and it printed out the values of the "isotropic NMR chemical shielding". My question is how to differentiate these numbers as the contributions from sigma and pi electron density to the total isotropy value.

Thanks for any help.
jyothish joy
 
Posts: 1
Joined: Tue Dec 09, 2014 12:22 am

Re: Dissected NICS

Postby ericg » Mon Dec 15, 2014 9:06 pm

Analysis of the isotropic shielding (ISO) is given by the principal component output, as shown at the bottom of page B-154 of the NBO6 manual. Using the character of the NBOs, as revealed by CMO analysis or the detailed NBO output (see Section B.6.6), you should be able to judge the sigma and pi contributions to the isotropic shielding.

Eric
ericg
 
Posts: 277
Joined: Sat Dec 29, 2012 9:31 am


Return to General NBO Discussion

Who is online

Users browsing this forum: No registered users and 1 guest

cron