Velyana
A good solution to your convergence problem is to use the Fragment Guess described in the NWChem manual at
http://nwchemgit.github.io/index.php/Hartree_Fock_Theory#Superposition_of_fragment_molecular...
Please have a look at the modified input file at the end of this posting.
In order to write this, I simply had to look at your molecular structure in a molecule viewer, identify the fragments,
then use a bit of intuition and use a trial and error approach to identify charge and multiplicity for each fragment.
Cheers, Edo
start cuglisin
echo
title "cuglisin"
charge 2
geometry big
C 0.28945382 2.81607562 -0.35707429
O 0.44365020 3.97345300 -0.87998681
N -1.21118910 1.27281318 1.24447189
C -1.15423910 2.61914048 0.62344566
H -0.65306174 3.35065051 1.30884516
H -2.40382216 1.99727708 1.75541574
H -1.97085841 2.65259489 -0.20047399
Cu 0.05199018 -0.06753972 0.09488464
O 1.31792913 1.42309499 -0.72998685
O -1.11389771 -1.39465845 -0.90902526
C -0.24533519 -2.54642195 -0.46429929
N 1.29617602 -1.48664811 0.97204001
C 0.86532236 -2.89659824 0.59375065
H 0.17100643 -3.39801344 1.74937774
H 1.91455851 -3.23352559 0.20426345
O -0.66785734 -3.54112174 -0.91985462
H 2.46974811 -1.55280481 2.05122593
end
geometry co
C 0.28945382 2.81607562 -0.35707429
O 0.44365020 3.97345300 -0.87998681
end
geometry cug1
N -1.21118910 1.27281318 1.24447189
C -1.15423910 2.61914048 0.62344566
H -0.65306174 3.35065051 1.30884516
H -2.40382216 1.99727708 1.75541574
H -1.97085841 2.65259489 -0.20047399
end
geometry cucu
Cu 0.05199018 -0.06753972 0.09488464
end
geometry cug2
O 1.31792913 1.42309499 -0.72998685
O -1.11389771 -1.39465845 -0.90902526
C -0.24533519 -2.54642195 -0.46429929
N 1.29617602 -1.48664811 0.97204001
C 0.86532236 -2.89659824 0.59375065
H 0.17100643 -3.39801344 1.74937774
H 1.91455851 -3.23352559 0.20426345
O -0.66785734 -3.54112174 -0.91985462
H 2.46974811 -1.55280481 2.05122593
end
basis
* library 6-31G
end
driver
maxiter 200
end
charge 0
set geometry co
scf
uhf
singlet
vectors input atomic output co.mos
end
task scf ignore
charge 0
set geometry cug1
scf
uhf
singlet
vectors input atomic output cug1.mos
end
task scf ignore
charge -2
set geometry cug2
scf
print mulliken
uhf
singlet
vectors input atomic output cug2.mos
end
task scf ignore
set geometry cucu
charge 0
scf
doublet
vectors input atomic output cucu.mos
end
task scf
charge -2
set geometry big
scf
uhf
doublet
vectors input fragment co.mos cug1.mos cucu.mos cug2.mos output cug.mos
maxiter 65
end
task scf
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