QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: 7we on February 24, 2016, 19:36

Title: C59W and C59Pt
Post by: 7we on February 24, 2016, 19:36

Hello,

what are the parameters that I need to consider to calculate the Mulliken population of C59Pt structure (C60 structure where one of the carbon is replaced by Pt). The net charge for the Pt calculated for my calculation is a lot larger in compare to the literatures.
I can provide more information if it is necessary.

Cheers,
Ehsan

Title: Re: C59W and C59Pt
Post by: zh on February 25, 2016, 02:57

Have you check the dependence of basis set size on the Mulliken population of C59Pt?

Title: Re: C59W and C59Pt
Post by: 7we on February 25, 2016, 04:46

Thanks for the reply, I am not sure what do you mean by the basis set size but if you mean the density mesh cut-off, I tried for two different values (150 Rydberg and 18 Rydberg). the followings are more details about what I am doing:

1. I want to be able to calculate the Mulliken net charge for a C59Pt molecule.
2. these are some parameters that I used in my calculation: LDA , DiracBloch exchange and VoskoWikiNussairRPA correlation.
3.In my calculation the Mulliken charge for Pt atom is 9.893 for 150Ry and 9.863 for 18 Ry that means the net charge of 0.107 and 0.137 respectively, while this value in literature is much larger ( 0.618-1.3)
BTW, would you please explain why the change in the density mesh cutoff value can change the final result and what do you think is the suitable value for this system

Thanks!