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Multiplicity problem with using ECP for Gd

Mikhail Meshkov
mihailmes@gmail.com


Hi,

please could anyone help me with one occured problem with ECP using?
I'm modelling neutral gadolinium complexes (total number of electrons = 457) using large core potential (IZcore=53).
This ECP includes all f-electrons. So, I suppose there are no unpaired electrons after removing of ECP-core electrons.
However, when I tried to set MULT=1, I found an error in .out-file:

*** CHECK YOUR INPUT CHARGE AND MULTIPLICITY ***
THERE ARE   457 ELECTRONS, WITH CHARGE ICHARG=  0
BUT YOU SELECTED MULTIPLICITY MULT=  1

How can I solve this problem? Should I set multiplicity=8?

Thank you in advance.
Mikhail

This message contains the 46 kb attachment
[ gd_lig6_x.inp ] Used input file


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