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
***************** SEEK GOD! *******************
---------------------------------
Do you Yahoo!?
Free online calendar with sync to Outlook(TM).
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20030605/ad45ceb4/attachment.html>
More information about the Molpro-user
mailing list