Hi Everyone
Here I am pasting the .com file some starting lines of system. I want to
know that, can i change the charge and multiplicity manually in that file
because My system consist of following
It is six coordinate Ferrous Heme (fe2+) bonds are
1. FE------NO (charge on NO -1)
2 FE-------Histidine (his is neutral)
3. 2 bond with Fe----- -ve N of pyrrol rings of heme
4. 2 bond with Fe--- N due to electrostatics interaction between lone pairs
of Nitrogens and cationic Ferrous. this is the system sir.
Total charge on system = -1
Multiplicity = 3
While the file which prepared through MCPB.py is -2 charge and 2 is
multiplicity is it fine or i have to change it. kindly guide.
Kindly guide me about charge and multiplicity. AM i right ?? because fe 2+
is 3d6. Kindly tell me if i use wrong charge and multiplicity. Or what
other possibility i can check?? Like different charge and Multiplicity.
Kind Regards.
$RunGauss
%Chk=no_small_opt.chk
%Mem=3000MB
%NProcShared=2
#N B3LYP/6-31G* Geom=PrintInputOrient Integral=(Grid=UltraFine) Opt
SCF=XQC
CLR
-2 2
H -3.797 19.350 68.523
C -3.556 19.474 69.579
H -2.920 18.643 69.884
C -2.785 20.783 69.894
H -3.283 21.622 69.409
H -2.829 20.946 70.968
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Received on Tue Jul 25 2017 - 16:00:02 PDT
