to generate basis sets

flo fsch... at pci.uzh.ch
Mon Dec 8 12:55:53 CET 2008


Hi Fujun,

as Teo said, this is the output of a mode selective run. This
algorithm does not remove the translational or rotational degrees of
freedom.
It simply converges the frequency you want, and then all eigenvectors/
values of the Hessian are printed. Its difficult to remove these DOF,
since all modes are linear combinations of the displacement vectors.
Nevertheless, if you once use molden to look at the vibrations, you
will see, that only the 151cm-1 mode is a stretching while the others
are rotation/translation.
Back to what Teo said. This algorithm is not ment to be used for a
system with 2 atoms, you will never gain anything. This algorithm is
useful for huge systems, and there, you won't care about having
rotation/translation.

If you want something similar to Teos file, remove the MODE_SELECTIVE
section in your input and a full Normal mode analysis is performed,
which is what Teo posted.

Cheers

Flo


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