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Converting Basis Sets from DGauss ver. 3 to deMol format.


Two perl scripts are given to convert basis sets from DGauss version 3 and earlier format to the one required by deMon. You can obtain the database of basis sets in the format of DGauss ver. 3, from the CCL archives: ftp://www.ccl.net/pub/chemistry/data/basis-sets/DGauss/basis.v3 thanks to generous permission of Oxford Molecular Group. Both scripts are filters, i.e., take the input from STANDRARD INPUT, and send output to STANDARD OUTPUT. I use them like:
cat dg.bas | DGauss2deMon-x.pl > dm.bas
where dg.bas is a file containing single definition of a basis set for an element in the format supported by DGauss ver. 3, and dm.bas is the file with a format required for deMon.
DGauss2deMon-ov3.pl
Script which converts orbital type basis sets. Two examples of basis sets in DGauss v.3 format are provided for testing: cdzvp.bas, hdzv.bas.
DGauss2deMon-av3.pl
Script which converts auxilliary (fitting) basis sets. Two examples of fitting sets in DGauss format are provided for testing: ha2.abas, lia2.abas.

If you find any bugs, please contact: Jan Labanowski.
Last time updated: March 27, 1997
Modified: Sat Mar 29 17:00:00 1997 GMT
Page accessed 6049 times since Sat Apr 17 21:30:26 1999 GMT