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36.7.3 ORBITAL -- source of orbitals

ORBITAL,[orbital-list],[RECORD=orbital-source]

<orbital-list> is a list of one or more orbital numbers of the form number.symmetry or keywords chosen from HOMO, LUMO, OCC (all occupied orbitals), ALL. If nothing is specified, the default is HOMO. <orbital-source> may be a record number containing the required density, and may contain further qualification, such as set number, in the usual way. By default, the last computed orbitals are taken.

Note that the CUBE file format precludes simultaneous orbital and density dumps, but that this may be achieved in the GOPENMOL format (see 36.8).


molpro@molpro.net 2013-05-19