Hello, I did a running iron and cobalt phthalocyanine compound plus functional groups -OH (FePc(OH)16) & (CoPc(OH)16) with ORCA using Gabedit.
when running CoPc with use:
# CoPcOH16
! B3LYP OPT 6-31G ** NormalSCF print base
%base
newgto Co "LANL2DZ" end # This would overrule the previous assignment and put LANL2DZ on Co.
end
the result is always like this:
[file orca_main / mainfcts.cpp, line 334]: Error: multiplicity (1) is odd and number of electrons (419) is odd -> impossible
whereas with the same basis set (FePc(OH)16) can running
what made the error?
The issue is due to the discrepancy between the total system charge (a.k.a. number of electrons) and the total electronic spin. Your setup is stated that the odd number of electrons (=419) are combined to form the singlet system (total spin =0) and it is impossible. In case of the odd number of electrons only half-spin compositions are allowed (1/2, 3/2... corresponding to duplet (2), quartet (4)... multiplicities). To solve occured issue you should change either system charge or multiplicity. Feasible options would be:
*xyz 0 2
--or--
*xyz 0 4
--or--
*xyz +1 1
--or--
*xyz -1 1
--or--
*xyz "something else"
It is you to decide the reasonable option for the system of interest.
Regards and good luck!
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