Convenient way to specify a basis set

Sample directory: band/BasisDefaults/

This example shows some of the flexibility of the BasisDefaults key. The defaults are set to a DZ basis and a Large core. As the example shows, it is possible to override the defaults per atom type by specifying subkeys in Atoms blocks.

$ADFBIN/band << eor
Title CO + H2: fine tuning the basis defaults

KSpace 1

Accuracy 4

Define
far=20
End

Lattice
far
End

! So we have  cheap defaults
BasisDefaults
BasisType DZ
Core Large
End

Atoms C ! This C has no frozen core
0
Core None
End

Atoms O ! This O with a larger basis
0 2.13
BasisType TZ2P
End

Atoms H ! This one also with a larger basis
4 0
BasisType V
End

Atoms H ! Let us use the default settings for this atom
4 1.43
End

END INPUT
eor