Converting Basis Sets from DGauss ver. 4 to deMol format.

A perl scripts is given to convert basis sets from DGauss version 4 to the format required by deMon.
You can obtain the database of basis sets in the format of DGauss ver. 4, from the ftp servers Oxford Molecular:

in US:: ftp://ftp.oxmol.com/pub/UniChem/UniChem_basis
in UK:: ftp://ftp.oxmol.co.uk/pub/UniChem/UniChem_basis

and also from CCL archives:
ftp://www.ccl.net/pub/chemistry/data/basis-sets/DGauss/basis.v4 thanks to generous permission of Oxford Molecular Group. The older version of basis sets (for DGauss 3.0 and earlier) is also available in CCL archives: ftp://www.ccl.net/pub/chemistry/data/basis-sets/DGauss/basis.v3
The 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-xxx.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-ov4.pl

Script which converts orbital type basis sets. Assuming that you extracted a basis set for some element and saved it in the file mybas.txt you can convert it to a deMon set using

cat mybas.txt | DGauss2deMon-ov4.pl > mybasconv.txt

which will save the basis set in deMon format in the file mybasconv.txt

If you find any bugs, please contact: Jan Labanowski.
Last time updated: March 27, 1997