[molpro-user] Mulliken Spin Population

[Peter Knowles]

There's an error in your input. It should read

{pop;density,record=2200.2,type=spin}

(semicolon or newline instead of comma)

Peter

On 9 May 2007, at 10:37, tapang at barc.gov.in wrote:

>
> Dear MOLPRO-Users,
>
> I have been trying to get the Mulliken SPIN
> population on different atoms in an open-shell
> molecule using UKS,B3LYP method. I used following
> options to obtain SPIN polulations:
>
> {uks,b3lyp;shift,-0.3,-0.3;orbital,2200.2}
> {pop,density,record=2200.2,type=spin}
>
> However, I am always getting population anlysis
> results in terms of charge density instead of
> spin density.
>
> Would anybody please let me know how to get atomic
> spin population?
>
> With thanks,
>
> Tapan Ghanty
>
>
> -------------------------------------------------
>
>

--
Prof. Peter J. Knowles
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Cardiff CF10 3AT, UK
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pjknowles
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