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Next: 18.6.4 Localization between groups Up: 18.6 Selecting the orbital Previous: 18.6.2 Defining the core   Contents   Index   PDF

18.6.3 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.



molpro@molpro.net 2016-02-05