20.6.3 Defining groups of orbitals (GROUP, OFFDIAG)

GROUP,orb1,orb2,orb3,...

This card defines groups of orbitals to be localized as follows:

GROUP,1.1,2.1,3.1

a group of orbitals 1-3 in symmetry 1

GROUP,1.1,-3.1

equivalent to previous example

GROUP,3.1,5.1,-8.1

this group includes orbitals 3,5,6,7,8 in symmetry 1

Orbitals in different groups are localized independently. Orbitals not included in any group are unchanged.