# Example: Convenient way to specify a basis set¶

Download BasisDefaults.run

#! /bin/sh

# This example shows some of the flexibility of the Basis key. The
# defaults are set to a DZ basis set with a Large frozen core. As the example
# shows, it is possible to override the defaults per atom type:

$ADFBIN/ams <<eor Task SinglePoint System Atoms [Bohr] C 0.0 0.0 0.0 O.large_basis 0.0 2.13 0.0 H.large_basis 4.0 0.0 0.0 H 4.0 1.43 0.0 End End Engine Band Title CO + H2: fine tuning the basis defaults NumericalQuality Basic Basis ! Cheap defaults Type DZ Core Large ByAtomType C Core=None ! This C has no frozen core O.large_basis Type=TZ2P ! This O with a larger basis H.large_basis Type=V ! This one also with a larger basis End End EndEngine eor # it is also possible to specify a full path export AMS_JOBNAME=usepath rm -rf$AMS_JOBNAME.results

$ADFBIN/ams <<eor Task SinglePoint System Atoms [Bohr] C 0.0 0.0 0.0 O 0.0 2.13 0.0 End End Engine Band Title CO + H2: fine tuning the basis defaults NumericalQuality Basic Basis ByAtomType C Path=$ADFRESOURCES/Band/QZ4P/C
End
End
EndEngine
eor