[molpro-user] The smallest exponent that can be used to specify a basis function

Evgeniy Gromov Evgeniy.Gromov at pci.uni-heidelberg.de
Tue May 7 17:30:54 BST 2013


Dear Developers and Users of Molpro,

I wonder what is the smallest exponent that can be used
to specify a basis function. I am interested in putting
just *one* basis function with the exponent let's say 1.E-15.
But SCF does not converge in this case. I have a feeling that
this might be a technical problem.

Best regards,
Evgeniy

-- 
_______________________________________
Dr. Evgeniy Gromov
Theoretische Chemie
Physikalisch-Chemisches Institut
Im Neuenheimer Feld 229
D-69120 Heidelberg
Germany

Telefon: +49/(0)6221/545263
Fax: +49/(0)6221/545221
E-mail: evgeniy at pci.uni-heidelberg.de
_______________________________________






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