When I run the following job I get an error which states: Quote: COSMO cannot be used with UHF !! cannot use COSMO and UHF
echo
memory total 3000 mb
scratch_dir /scratch/eitan1_flux/beckmw/nwchem/CuH2O4_cosmo/
PERMANENT_DIR /scratch/eitan1_flux/beckmw/nwchem/CuH2O4_cosmo/perm/
ecce_print ecce.out
start CuH2O4_cosmo
title "CuH2O4_cosmo"
charge 2
geometry units angstroms print xyz autosym
Cu -0.04066 0.14517 0.07708
O -0.08809 1.80297 -0.84268
O -1.78459 -0.29055 0.68287
O 0.57948 -1.21055 -1.09548
O 1.13071 0.27952 1.56249
H 0.77510 1.84207 -1.32626
H -0.76499 1.67180 -1.55337
H -1.70147 -1.21247 1.03450
H -2.31677 -0.38835 -0.14640
H -0.07664 -1.21459 -1.83709
H 0.40922 -2.05585 -0.60872
H 0.84539 1.10531 2.02846
H 0.85165 -0.45479 2.16534
end
dft
iterations 20000
xc b3lyp
mult 2
end
set driver:linopt 0
driver
default
maxiter 20000
xyz CuH2O4_cosmo_Td
end
title "quick geometry opt"
basis
C library "STO-3G"
H library "STO-3G"
O library "STO-3G"
N library "STO-3G"
Cu library "LANL2DZ ECP"
Zn library "LANL2DZ ECP"
end
ecp
Cu library "LANL2DZ ECP"
Zn library "LANL2DZ ECP"
end
task dft optimize
title "geometry opt"
basis
C library "6-31++G**"
H library "6-31++G**"
O library "6-31++G**"
N library "6-31++G**"
Cu library "LANL2DZ ECP"
Zn library "LANL2DZ ECP"
end
ecp
Cu library "LANL2DZ ECP"
Zn library "LANL2DZ ECP"
end
task dft optimize
title "gas sp energy"
task dft energy
title "gas frequency"
task dft freq
cosmo
dielec 78.0
rsolv 1.3
end
title "sp energy in water"
task dft energy
title "freq in water"
task dft freq
The online documentation states Quote: . Note that COSMO for unrestricted Hartree-Fock (UHF) method can also be performed by invoking the DFT module with appropriate keywords.
but doesn't actually give what keywords to use. Anyone have any suggestions on how to get this to work?
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