Dear all,

Gunnar Jeschke wrote:
> in EPR g tensor computations with spin-orbit relativistic ZORA, I
> sometimes get after PTBAS
>
> WARNING: (slightly) inaccurate eta integral(s)
> BAD ETA INTEGRALS
>
> followed by a program exit. Sometimes this can be cured by using an
> different basis set, sometimes not. Does anybody know this problem? Is
> there a workaround?

Answer:
If spin-orbit coupling is included in the adf calculation
adf calculates whether the numerically calculated overlap integrals
are accurate compared to the analytically calculated overlap integrals.
If the difference is too large
(compared to the expected integration accuracy, which depends on the
integration keyword),
the error message: BAD ETA INTEGRALS is printed, and the program aborts.
Workaround, use in the adf input the keywords: ALLOW BADINTEGRALS.

Best regards
Erik van Lenthe

----------------------------------------------------------------------
Dr. Erik van Lenthe SCIENTIFIC COMPUTING & MODELLING NV
Tel: +31 20 44 47615 Vrije Universiteit, Theoretische Chemie
secretary: 44 47519 De Boelelaan 1083
 fax: 44 47629 1081 HV Amsterdam, The Netherlands
 e-mail: vanlenthe@scm.com http://www.scm.com
----------------------------------------------------------------------
Received on 2002-06-12 15:52:29