Is it possible to specifiy the multiplicity of a metallic (or bimetallic) system AND include the Fermi keyword?

[Matt W]

Hi Natalie,

sounds like FIXED_MAGNETIC_MOMENT in the SMEAR section is what you want.

Matt

On Monday, November 2, 2015 at 7:30:12 PM UTC, Natalie Austin wrote:
>
> Hello,
>
> I've been comparing the output files for the geometry optimization of Cu55 
> at different multiplicities (M= 2, 4, 6,8). What I noticed is that although 
> I specify multiplicity the atomic population from Mulliken Population 
> Analysis is not representative of the multiplicity that I included. 
>
> Specifically,
>  
> for the doublet case i specified 303 for alpha and 302 for beta
> and in the muliken analysis the values were 302.499984   302.500016
> ive included the values for the multiplicity 4, 6, and 8 also below
>
> quartet
> 304   301
>
> 303.546324   301.453676
>
> sextet
>
> 305  300
> 303.548877   301.451123
>
> octet
> 306    299
>
> 303.550009   301.449991
>
> So it seems that the multiplicity isn't reflected in the final result. I'm 
> starting to believe that this might be attributed to the fermi keyword 
> which I read in another thread does not constrain the multiplicity. If this 
> is the case, is it not possible to set the multiplicity in metallic systems 
> or are there other ways to converge metallic systems without using the 
> fermi keyword? 
>
> I've included my input and output files for the doublet case below.
>
> Thanks, 
>
> Natalie
>
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