#! /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 or to directly
# specify basis set files for particular atom types.
$AMSBIN/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.custom 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
PerAtomType Symbol=C Core=None ! This C has no frozen core
PerAtomType Symbol=O.large_basis Type=TZ2P ! This O with a larger basis
PerAtomType Symbol=H.large_basis Type=V ! This one also with a larger basis
PerAtomType Symbol=H.custom File=DZ/H
End
EndEngine
eor