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

Natalie Austin natalie... at
Mon Nov 2 19:30:12 UTC 2015


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. 

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

304   301

303.546324   301.453676


305  300
303.548877   301.451123

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.


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