def2 basis sets
Clicked A Few Times
3:07:52 AM PST - Mon, Nov 18th 2013
I noticed that in the file def2-svp actually contains the def2-sv(p) basis set. It looks like (at least in my distribution which is NWchem 6.1) the def2-SVP basis set is NOT included.

This wouldn't be a problem in general as on emsl you can download additional basis sets. However, if I choose download NWchem basis sets there it seems like I get a different format. Example:

Format at EMSL when NWchem is chosen in the dropdown list:

BASIS "ao basis" PRINT
BASIS SET: (4s,1p) -> [2s,1p]
H S
    13.0107010              0.19682158E-01   

     1.9622572              0.13796524       

     0.44453796             0.47831935
H S
     0.12194962             1.0000000
H P
     0.8000000              1.0000000
END

Format found in the basis sets I use:

basis "H_Def2-SV(P)" SPHERICAL
H S
    13.0107010              0.19682158E-01   

     1.9622572              0.13796524       

     0.44453796             0.47831935
H S
     0.12194962             1.0000000
end

Can somebody help me to get the def2-SVP basis set?

many thanks in advance.

Forum Regular
3:11:18 PM PST - Mon, Nov 18th 2013
Hi Mark,

Thanks for reporting this issue. I just want to make two comments: First of all there is a difference between the basis sets provide by the Basis Set Exchange and the basis sets included in the internal library in that the Basis Set Exchange provides basis set in the NWChem input format. I.e. what the Basis Set Exchange provides is not meant to be put into the internal basis set library of NWChem. Hence the difference in the format. For specifying a basis set on the input please look at http://nwchemgit.github.io/index.php/Release62:Basis.

Second you are absolute right that one of the basis sets was missing. Of the 2 basis sets def2-svp and def2-sv(p) only one was provide with NWChem 6.3 and NWChem 6.1.1. The difference was that NWChem 6.1.1 shipped with def2-sv(p) and NWChem 6.3 shipped with def2-svp. I have made changes to the basis set files to fix this. You can get the correct file by running the following commands (provided of course that you have SVN installed): 

   svn checkout https://svn.pnl.gov/svn/nwchem/trunk/src/basis/libraries baslib

   cp baslib/def2-svp <where ever def2-svp lives in your nwchem installation>

   rm -rf baslib

Please let me know if you have any further issues.

Clicked A Few Times
4:25:07 PM PST - Mon, Nov 18th 2013
as a way around this i downloaded the 6.3 version and included the respective files (def2-svp) from 6.3 in the 6.1 version (including the basis sets in the input file via * library def2-SVP file <path>). It looks like it works. Is there any reason not to do this?

Forum Regular
12:59:01 PM PST - Mon, Nov 25th 2013
Hi Mark,
No that should work just fine. The only reason not to do this is that it requires a little more typing in the input file. Otherwise it is a perfectly valid solution.
Huub


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