SMD (Solvation Model Based on Density) Model

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Hi,

Actually, I already removed the Title. This is the input I used..

start smd

charge -1

geometry nocenter
C 0.512211 0.000000 -0.012117
C -1.061796 0.000000 -0.036672
O -1.547400 1.150225 -0.006609
O -1.547182 -1.150320 -0.006608
F 1.061911 1.087605 -0.610341
F 1.061963 -1.086426 -0.612313
F 0.993255 -0.001122 1.266928
symmetry c1
end

basis
  • library 6-31G*
end

dft
XC m06-2x
end

cosmo
do_cosmo_smd true
solvent water
end

task dft energy


But still,
I got this error:

 library name resolved from: .nwchemrc
library file name is: <
/panfs/pfs.acf.ku.edu/scratch/hiranya/src/ecce-v7.0/apps/rhel5-gcc4.1.2-m64/3rd
party/nwchem/usr.local.lib.nwchem/libraries/>



Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* 6-31G* on all atoms


cosmo_input: read unknown keyword:
do_cosmo_smd



------------------------------------------------------------------------
cosmo_input: unknown keyword 911
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:



Thanks


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