Error(s) in finite-field calculations

Omololu prayerz at yahoo.com
Thu Jun 5 17:17:04 BST 2003


Good day everybody,

I am doing a finite-field calculation for a C3v molecule. However, i getthe following messages when i try to apply a zzzz field(field,zzzz,0.0001):

?ERROR: FINITE FIELD PERTURBATION OPERATOR ZZZZ NOT TOTALLY SYMMETRIC

and a similar one when i try to apply an xxxz field (field,xxxz,0.0001):
?ERROR: FINITE FIELD PERTURBATION OPERATOR XXXZ NOT TOTALLY SYMMETRIC

I also calculated the expectation value of zzzz in the Hartree-Fockapproximation (with no applied field and symmetry turned on) and this isnon-zero.
I tried turning off symmetry (nosym in geometry input) but still met withthe same errors.

Thanks for any help.

omololu


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