Hey everyone,
I have been working with NWChem for a while now and would like to add fukui functions to my calculations now. Unfortunately, I have not been successful in executing my job file as of now due to an error. I hope someone can help me with this. Here is the input file I used for water:
title "1_neutral_water.pdb B3LYP-D3/TZVPD"
geometry units angstroms
load /home/Calc/1_Water/1_neutral_water.pdb
end
basis
H library def2-TZVPD
O library def2-TZVPD
C library def2-TZVPD
W library def2-TZVPD
end
ecp
W library def2-ecp
end
dft
direct
xc b3lyp
disp vdw 3
fukui
print "Fukui information"
end
cosmo
do_cosmo_smd true
solvent water
end
driver
maxiter 200
XYZ
end
charge 0
task dft energy
The error I get looks like this:
fukui: UKS or ROKS required. No RKS 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
I would really appreciate the help! Thanks a lot in advance!
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