Basis sets used by DGauss DFT Code
The basis sets 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 servers:
- in US:
ftp://ftp.oxmol.com/pub/UniChem/UniChem_basis- in UK:
ftp://ftp.oxmol.co.uk/pub/UniChem/UniChem_basis
Two versions of basis set database are included here, in CCL archives:
- The older format file used with DGauss 3 and earlier. It is contained
in the file basis.v3
- The new format, as used by DGauss 4.0 and later, is in the file
basis.v4
Please join us in thanking Oxford Molecular for this contribution.
For perl utilities to convert basis sets to other format look up the following links:
- For version 3.0:
http://www.ccl.net/cca/software/PERL/basis/DG3_to_deMon/dg2dm.html- For version 4.0:
http://www.ccl.net/cca/software/PERL/basis/DG4_to_deMon/dgn2dm.html
Jan Labanowski jkl@ccl.net