g tensor, bad eta integrals

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g tensor, bad eta integrals

From: Gunnar Jeschke <jeschke_at_email.domain.hidden>
Date: Mon, 10 Jun 2002 14:50:00 +0200
X-Mailer: Mozilla 4.76 [en] (Win98; U)

Hi,

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?

Kind regards

Gunnar

 

--
Dr. Gunnar Jeschke
Max Planck Institute for Polymer Research
Postfach 3148
55021 Mainz
Germany
Tel.: +49-6131-379 126
Fax: +49-6131-379 100
e-mail: jeschke_at_mpip-mainz.mpg.de
Homepage: http://www.mpip-mainz.mpg.de/~jeschke
Received on 2002-06-12 13:35:21

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