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Basis sets used by DGauss DFT Code.

They were kindly provided by Oxford Molecular Ltd   http://www.oxmol.com/
and represented here by permission. Please refer to the comments in individual
files on the conditions of use. 

The latest version of basis sets is available from
Oxford Molecular ftp server in US:
     ftp://ftp.oxmol.com/pub/UniChem/UniChem_basis 
and UK
     ftp://ftp.oxmol.co.uk/pub/UniChem/UniChem_basis 

=======================================================

Two versions of basis set database are included here:
1) The older format file used with DGauss 3 and earlier. It is contained
   in the file basis.v3

2) The new format, as used by DGauss 4.0 and later, is in the file basis.v4

=======================================================

For perl utilities to convert these basis sets to other format look up the 
   http://www.ccl.net/cca/software/PERL/basis/DG3_to_deMon/dg2dm.html
   ftp://www.ccl.net/pub/chemistry/software/PERL/basis/DG3_to_deMon/dg2dm.html
for version 3.0, and 


   http://www.ccl.net/cca/software/PERL/basis/DG4_to_deMon/dgn2dm.html
   ftp://www.ccl.net/pub/chemistry/software/PERL/basis/DG4_to_deMon/dgn2dm.html
for version 4.0.


Jan Labanowski
jkl@ccl.net

   




Modified: Mon Mar 31 17:00:00 1997 GMT
Page accessed 7629 times since Sat Apr 17 21:27:25 1999 GMT