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DGauss

README, README.html, basis.v3, basis.v3.html, basis.v4, basis.v4.html, dgauss-basis.html

DGauss Basis Sets optimized for DFT

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

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