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3.4 RASREAD -- RASSCF Output Conversion Program

The information stored in the RASSCF output file, JOBIPH, can be converted to an editable orbital file using the RASREAD program module. The type of orbital produced can be either AVERaged, NATUral, CANOnical or SPIN (keywords) orbitals. The RASREAD module can be used to read the JOBIPH file and produce an orbital file, RASORB, which can be read by a subsequent RASSCF calculation using the same input section. The formated RASORB file is useful to operate on the orbitals in order to obtain appropriate trial orbitals for a subsequent RASSCF calculation. In particular the order of the orbitals can be changed directly in the file in the case, more frequent than it is expected, that the RASSCF program converges to a solution including wrong orbitals into the active space.



(C) Lund University, 2000

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