Dear Teresa,

Please send an input + output to support_at_scm.com so we can have a
closer look at the potential bug you mention (RPNTOU).

The second issue can be circumvented by using the OrbPopER subkey
described on page 111 of the ADF User's Guide. Here you can specify
an energy range for the orbitals on which more information should
be printed. Specifying a larger range will give you the desired
output (and much more). In the next release we will choose more
suitable defaults for this key so that problems like you mention
below will no longer occur.

If you need further info, please contact us at support_at_scm.com.

Best regards,
Stan van Gisbergen

> Running ADF version 2003.01, I have found the following error message:
> INDXSMTRZP exists (RPNTOU)
> and the run stops. It is important to know that with the same input the
> version 2000 works perfectly. Occasionally I found another problem :
> In the section of the output " List of all MO's, ordered by energy,..."
> only some orbitals with null occupation , and none of the occupied
> orbitals, appear in the list.
> Does anybody know the solution to these problems?
> Best regards
> Teresa

------------------------------------------------------------------------
Dr. S.J.A. van Gisbergen SCIENTIFIC COMPUTING & MODELLING NV
Phone: +31-20-4447626 Vrije Universiteit, Theoretical Chemistry
Fax: +31-20-4447629 De Boelelaan 1083
E-mail: vangisbergen_at_scm.com 1081 HV Amsterdam, The Netherlands
                               http://www.scm.com
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Received on 2003-06-23 11:44:38