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20.3.16 Natural orbitals

NATORB,[RECORD=]record.ifil,[PRINT=nprint],[CORE[=natcor]];

Calculate natural orbitals. The number of printed external orbitals in any given symmetry is nprint) (default 2). nprint=-1 suppressed the printing. If record is nonzero, the natural orbitals and density matrices for all states are saved in a dump record record on file ifil. If record.ifil is specified on a DM card (see above), this record is used. If different records are specified on the DM and NATORB cards, an error will result. The record can also be given on the SAVE card. If CORE is specified, core orbitals are not printed.

Note: The dump record must not be the same as savecp or saveco on the SAVE card, or the record given on the PROJECT.


molpro@molpro.net 2017-12-11