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18.7.3 Defining reference orbitals (REFORB)

REFORB,record.file,specifications

The localized orbitals are reordered such that the overlap with the reference orbitals read from record.file is maximized. This is useful for local correlation treatments for keeping the order of the localized constant for different geometries. A state specific orbital set can be selected using specifications, as explained in section 4.11.



molpro@molpro.net 2017-12-13