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Printing molecular orbitals in input format
This form allows molecular orbitals read from a file to be saved as
an initial guess for new calculation. For example, with this utility one can
use Gaussian computed MOs as an initial guess for GAMESS(US) job. If the
orbitals contain spherical functions (5d,
The checkboxes "Print atomic coordinates", "Print the
basis set as non-standard" enable printing of molecular geometry and
basis set parameters together with eigenvectors. If these options are
disabled, you should ensure that the molecular geometry, including axes
orientation, and the basis set are the same in the file from which the
orbitals have been read and the input file where the eigenvectors should be
written to. Note that this utility does not support printing of ECPs, so
they must be specified in the input file manually if used in the
computation.
By default, the number of MOs to be printed is equal to the number of
occupied orbitals in the opened file. Usually this value shouldn't be
altered.
Notes for GAMESS(US) users:
When eigenvectors are printed in the GAMESS input file as cards,
usually only C1 point group should be specified, with COORD=UNIQUE in $CONTRL
group (otherwise the orbitals can be read improperly because of principal
axes change in the molecule).
If you are performing a DFT computation in GAMESS-US, you should also
include SWOFF=0.0
in $DFT group (otherwise the orbitals are firstly converged in pure HF).
This is not necessary
with PCGAMESS.
Notes for Gaussian users:
With Gaussian98 usually NOSYMM must be specified in the route section
of input file. Otherwise the orbitals are re-oriented by Gaussian and can be
read improperly. With Gaussian03 these problems usually do not occur, but in
some cases NOSYMM must still be specified in input.
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