Example: Convenient way to specify a basis set¶

Download BasisDefaults.run

This example shows some of the flexibility of the BasisDefaults 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/band << eor

Title CO + H2: fine tuning the basis defaults

NumericalQuality Basic

Atoms
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

BasisDefaults
! Cheap defaults
BasisType DZ
Core Large

C              Core=None         ! This C has no frozen core
O.large_basis  BasisType=TZ2P    ! This O with a larger basis
H.large_basis  BasisType=V       ! This one also with a larger basis
End

END INPUT
eor