turning off symmetry

Qadir K. Timerghazin qtccl at gala.net
Thu Aug 7 23:02:56 BST 2003


Hi all,

I am trying to do numerical frequency calculation with CASPT2 for a
symmetric molecule, so I need to turn symmetry off.
But strangely enough, "NOSYM" option does not work: the following
input

"geometry={,
NOSYM
ANGSTROM
C,0,0.6729491965,-1.8215930149,0.0000000000;
C,0,-0.6729491965,-1.8215930149,0.0000000000;
etc."
gives me
"cannot find default basis VDZ                 for atomic number   102"
Apparently, MOLPRO does not recognize this option, but instead
understands it as Nobelium atom input.

Is it a bug or I am just doing something wrong?


-- 
Best regards,
 Qadir Timerghazin              mailto:qtccl at gala.net
                                mailto:Qadir.Timerghazin at CERMM.Concordia.CA

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Qadir K. Timerghazin                 * Kadyr K. Timergazine
Centre for Research                  * Centre de Recherche en
in Molecular Modeling                * Modйlisation Molйculaire
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Concordia University                 * Universitй Concordia
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