I am using NWCHEM 6.6, with the recent Cosmo_meminit.patch.gz? patch installed. I've also managed to reproduce this behavior on a much simpler system, described below.
Thanks for your help,
Tom
For a pyridine molecule, nwchem reports:
G(SMD-CDS) energy (kcal/mol) = -7.504
SMD-CDS SASA (angstrom**2) = 47.784
Whereas for a protonated pyridinium cation, nwchem reports:
G(SMD-CDS) energy (kcal/mol) = 0.000
SMD-CDS SASA (angstrom**2) = 0.000
Pyridine Input:
start "Molecule"
geometry
C -2.94367050510978 0.16884544962405 -3.27053004581723
C -1.56546789896111 0.28217918078066 -3.07056718320758
C -1.76551717814984 -0.13849758614096 -0.82589177078278
C -3.15324089080832 -0.27119663157549 -0.91943261168897
C -3.75538730016283 -0.11418293383664 -2.17050136671328
H -4.83117580035328 -0.21237114106753 -2.28787566294990
H -3.73961151467092 -0.49760106763379 -0.03462089128199
H -1.26892849569045 -0.26076648863257 0.13541583294285
H -0.91003461192482 0.50649416950745 -3.91029092683048
H -3.36626519586858 0.30388487907903 -4.26128038677812
N -0.97036181919824 0.13331228329784 -1.87461353514546
end
charge 0
basis "ao basis"
* library 6-31G**
end
basis "cd basis"
* library "Ahlrichs Coulomb Fitting"
end
driver
xyz output
end
dft
xc b3lyp
disp vdw 2
direct
end
cosmo
do_cosmo_smd true
solvent water
do_gasphase false
end
task dft optimize
Pyridinium Input:
start "Molecule"
geometry
C 5.3646204000000 5.0679520000000 2.7827618000000
C 6.6932701000000 5.3657455000000 2.9239084000000
C 6.4615866000000 5.2721020000000 5.3394707000000
C 5.1324011000000 4.9736797000000 5.2035036000000
C 4.5330798000000 4.8541302000000 3.9179750000000
H 3.4798338000000 4.6099010000000 3.8054147000000
H 4.5439928000000 4.8287323000000 6.1091422000000
H 6.9667152000000 5.3746464000000 6.2965872000000
H 7.3686724000000 5.5428444000000 2.0907617000000
H 4.9578527000000 5.0001401000000 1.7742045000000
H 8.2284232000000 5.6987981000000 4.3052616000000
N 7.2538519000000 5.4568283000000 4.2019084000000
end
charge 1
basis "ao basis"
* library 6-31G**
end
basis "cd basis"
* library "Ahlrichs Coulomb Fitting"
end
driver
xyz output
end
dft
xc b3lyp
disp vdw 2
direct
end
cosmo
do_cosmo_smd true
solvent water
do_gasphase false
end
task dft optimize
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