#! /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