Hi all I am running a constrained geometry optimization of a compound I heme with a furan in the doublet spin state. I am running on a linux machine with CentOS7.1, compiled as instructed without ELPA and with all patches applied. However, my output file says
<S2> = 1.6116 (Exact = 0.7500)
which is much higher than expected. How can there be so much spin contamination!?
My input file:
start
title "name"
geometry
load furan2ts.xyz
end
memory 1000 mb
basis
* library 6-31G*
Fe library ahlrichs_pvdz
end
dft
xc b3lyp
mult 2
iterations 300
direct
end
geometry adjust
zcoord
bond 43 44 1.9 constant
end
end
driver
xyz consgeo
maxiter 300
end
task dft optimize
and coordinates:
52
FINAL HEAT OF FORMATION = 0.000000
Fe 0.245686 0.523085 -0.169481
C -2.294074 2.305041 1.275323
H -3.103504 2.853202 1.747683
C 2.507512 2.808116 1.049268
H 3.226456 3.513876 1.453739
C 2.772998 -1.075288 -1.814767
H 3.567741 -1.594022 -2.341870
C -2.021229 -1.696198 -1.433637
H -2.732564 -2.418112 -1.822171
N 0.128301 2.236264 0.920817
C -1.007652 2.797882 1.438037
C -0.677599 3.975677 2.206659
H -1.400682 4.602190 2.713431
C 0.673917 4.110223 2.152554
H 1.296967 4.871711 2.604402
C 1.168255 3.016879 1.347852
N 2.243754 0.802537 -0.339881
C 2.997436 1.777733 0.261343
C 4.392253 1.604853 -0.071994
H 5.190967 2.247346 0.276570
C 4.469517 0.520282 -0.887789
H 5.344651 0.081221 -1.349867
C 3.121406 0.027818 -1.048328
N 0.349211 -1.051054 -1.367373
C 1.484136 -1.563920 -1.962949
C 1.146205 -2.710452 -2.764970
H 1.859472 -3.288190 -3.339277
C -0.198794 -2.891110 -2.652904
H -0.819370 -3.648772 -3.114660
C -0.689433 -1.853759 -1.784218
N -1.751168 0.340986 -0.102551
C -2.510971 -0.661775 -0.648052
C -3.901729 -0.473335 -0.315417
H -4.704792 -1.125489 -0.635574
C -3.973949 0.658413 0.436540
H -4.848674 1.128923 0.867726
C -2.628374 1.160858 0.567527
S 0.042738 2.007223 -2.004140
C -1.020853 1.228563 -3.269307
H -1.112504 1.952272 -4.086365
H -0.581248 0.309571 -3.666945
H -2.021766 1.013412 -2.884872
O 0.483013 -0.248634 1.367937
C 0.646216 -1.864634 2.143764
O 0.932691 -2.893248 1.173337
C -0.171425 -3.694093 0.996863
C -1.201663 -3.284412 1.851715
C -0.609907 -2.086991 2.720575
H -0.144944 -4.502802 0.274530
H 1.489652 -1.502744 2.722584
H -2.031087 -3.741400 1.846584
H -0.940205 -1.492595 3.379670
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