Frozen core for 5d elements

The standard basis sets TZ2P are not optimal for third-row transition elements. The V basis offers the possibility to freeze the 4f,5s, and 5p functions. With this you can usually still get quite good results. Sometimes you need to relax the frozen core dependency criterion

Dependency Core=0.8 ! The frozen core overlap may not be exactly 1

If you want to use the TZ2P you can change it like this one for Au

AtomType Au
DIRAC Au
14 12 ! note: now 12 core functions, was 10
VALENCE
1S
2S
2P
3S
3P
3D
4S
4P
4D
4F
5S
5P
5D    ! from here on valence
6S  1
SubEnd
BasisFunctions
!  5S     4.600000
  6S     3.150000
  6S     1.210000
!  5P     6.650000
!  5P     3.100000
  5D     5.050000
  5D     1.500000
  6P     1.950000
  5F     2.500000
SubEnd
...