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:[EMAIL PROTECTED]
mailto:[EMAIL PROTECTED]
****************************************************************************
Qadir K. Timerghazin * Kadyr K. Timergazine
Centre for Research * Centre de Recherche en
in Molecular Modeling * Modйlisation Molйculaire
*
Concordia University * Universitй Concordia
1455 De Maisonneuve Blvd St. West, * 1455 Bvd De Maisonneuve Ouest
Montreal, Quebec, * Montrйal, Quйbec,
CANADA H3G 1M8 * CANADA H3G 1M8
*
Room: 1034-1 * Salle: 1034-1
Phone: (514) 848 3360 * Tel: (514) 848 3360
****************************************************************************
