These orbitals are in general known to be better than the usual HF MOs as they are obtained from a correlated wave function. To use these orbitals for future calculations, one has to replace the current MOs by the natural orbitals. To do so, just run:
.INDENT0.0
.INDENT3.5
.sp
.nf
.ftC
qp_run save_natorb file.ezfio
.ftP
.fi
.UNINDENT
.UNINDENT
.SHHANDSON
.sp
\fBIMPORTANT:\fP
.INDENT0.0
.INDENT3.5
As the MOs are changed, for the sake of coherence of future calculations, the save_natorb program
\fIautomatically removes the current wave function\fP stored in the \fI\%EZFIO\fP database and replace
it by a single Slater determinant corresponding to a HF occupation of the new spin orbitals.
Also, all the keywords to read the one\- and two\-electron integrals on the MO basis are set to “None”
in order to be sure not to read integrals not corresponding to the current set of MOs\&.
.UNINDENT
.UNINDENT
.sp
\fBSEE ALSO:\fP
.INDENT0.0
.INDENT3.5
The documentation of the \fBsave_natorb()\fP program.