SMD (Solvation Model Based on Density) Model
Clicked A Few Times
11:46:53 PM PST - Sun, Mar 1st 2015
Hi NWChem users,

I'm trying to run some SMD calculations. As a starting point I used the example given in the web site.
However, it gave me the following. 


 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



Hope that someone can help me with this issue.


Thanks

Gets Around
1:45:59 AM PST - Mon, Mar 2nd 2015
You are trying to run the sample input on this page: http://nwchemgit.github.io/index.php/Release65:SMD_Model

I don't know why but NWChem doesn't like the title. If I remove the title line it runs normally.
echo 
start
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

Clicked A Few Times
5:16:47 AM PST - Mon, Mar 2nd 2015
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://nwchemgit.github.io/index.php/NWChem_Documentation




For further details see manual section:



Thanks

Gets Around
10:52:33 AM PST - Mon, Mar 2nd 2015
Which release are you using? Look for the line with "nwchem revision" in the log file.

Clicked A Few Times
12:32:13 PM PST - Mon, Mar 2nd 2015
I'm using nwchem 6.3

Gets Around
1:02:06 PM PST - Mon, Mar 2nd 2015
Ah, I don't think SMD was added until 6.4 based on the lack of a documentation entry for it in 6.3. I am using 6.5. You will need to install a newer version of NWChem.

Clicked A Few Times
7:49:17 PM PST - Mon, Mar 2nd 2015
Thank You!


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