SMD (Solvation Model Based on Density) Model

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Threads 15
Posts 31
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
Threads 18
Posts 133
You are trying to run the sample input on this page: http://www.nwchem-sw.org/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

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Threads 15
Posts 31
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

Gets Around
Threads 18
Posts 133
Which release are you using? Look for the line with "nwchem revision" in the log file.

Clicked A Few Times
Threads 15
Posts 31
I'm using nwchem 6.3

Gets Around
Threads 18
Posts 133
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.
Edited On 12:03:52 PM PST - Mon, Mar 2nd 2015 by Mernst

Clicked A Few Times
Threads 15
Posts 31
Thank You!


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