start mnclust
geometry all noautosym noautoz nocenter
Mn 0.227857745 2.049454583 -4.137926720
O -1.717479181 2.814620406 -4.160164219
O -0.719178031 -0.159425481 -3.803350720
H -0.274045579 -0.901793091 -3.388203237
Mn -2.436101375 1.186131699 -3.137954517
Mn -2.221619559 -2.065635695 -2.750351158
O -2.948011924 -2.036021005 -4.454183046
O -3.250899365 -0.658668686 -2.173843645
Mn -4.455985850 -0.705241422 -3.928295851
O -3.371414816 0.936508680 -4.807576964
Ca -1.746398934 -0.624164101 -5.957745584
end
geometry f1 noautosym noautoz nocenter
O -1.717479181 2.814620406 -4.160164219
O -0.719178031 -0.159425481 -3.803350720
H -0.274045579 -0.901793091 -3.388203237
O -2.948011924 -2.036021005 -4.454183046
O -3.250899365 -0.658668686 -2.173843645
O -3.371414816 0.936508680 -4.807576964
Ca -1.746398934 -0.624164101 -5.957745584
end
geometry f2 noautosym noautoz nocenter
Mn -2.221619559 -2.065635695 -2.750351158
end
geometry f3 noautosym noautoz nocenter
Mn -4.455985850 -0.705241422 -3.928295851
end
geometry f4 noautosym noautoz nocenter
Mn -2.436101375 1.186131699 -3.137954517
end
geometry f5 noautosym noautoz nocenter
Mn 0.227857745 2.049454583 -4.137926720
end
basis spherical
* library 6-31g*
end
title "first fragment: the rest of the system"
charge -7
set geometry f1
dft
odft
mult 1
xc b3lyp
direct
vectors input atomic output f1.mos
maxiter 300
end
task dft ignore
title "MnIV spin up"
charge 4
set geometry f2
dft
odft
mult 4
xc b3lyp
direct
vectors input atomic output f2.mos
maxiter 300
end
task dft ignore
title "MnIII spin up"
charge 3
set geometry f3
dft
odft
mult 5
xc b3lyp
direct
vectors input atomic output f3.mos
maxiter 300
end
task dft ignore
title "MnIV spin down"
charge 4
set geometry f4
dft
odft
mult -4
xc b3lyp
direct
vectors input atomic output f4.mos
maxiter 300
end
task dft ignore
title "MnIII spin down"
charge 3
set geometry f5
dft
odft
mult -5
xc b3lyp
vectors input atomic output f5.mos
maxiter 300
end
task dft ignore
title "preopt"
charge 7
set geometry all
dft
mulliken
odft
mult 1
xc b3lyp
vectors input fragment f1.mos f2.mos f3.mos f4.mos f5.mos output pre_all.mos
maxiter 2000
end
task dft optimize
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