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Multipole Analysis Up: Chapter
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properties
Natural orbitals
It is possible to obtain natural orbitals, i.e. those which diagonalise
the one-particle density matrix. For SCF and DFT methods these orbitals
are identical to the SCF and Kohn-Sham orbitals respectively. This is an
option within a PROPERTY calculation (see section 1), for example
PROPERTY
PRINT NATORB
START
will result in the natural orbitals being printed. As mentioned in the
previous section, correlated methods do not produce a suitable density
matrix from a single energy calculation. Therefore, if you want natural
orbitals corresponding to a MP2 calculation it is best to use the RELAXDENS
command discussed above, i.e.
MP2
RELAXDENS
PRINT NATORB
START