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