Is it possible to specifiy the multiplicity of a metallic (or bimetallic) system AND include the Fermi keyword?
Natalie Austin
natalie... at gmail.com
Mon Nov 2 19:30:12 UTC 2015
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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