# 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:

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
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