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 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
DefaultsConvention 2014

Title CO + H2: fine tuning the basis defaults

NumericalQuality Basic

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

Atoms C ! This C has no frozen core
   0.0 0.0 0.0
   Core None
End

Atoms O ! This O with a larger basis
   0.0 2.13 0.0
   BasisType TZ2P
End

Atoms H ! This one also with a larger basis
   4.0 0.0 0.0
   BasisType V
End

Atoms H ! Let us use the default settings for this atom
   4.0 1.43 0.0
End

END INPUT
eor