Example: Convenient way to specify a basis set¶
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