Dear All,

Glen wrote:
> I am having problems including ZORA effects in multiplet state
> calculations.
>
> If my AOC and slaterdeterminant calculations are nonrelativistic I get
> the energies of the different determinants ok.
>
> If the AOC calculation is relativistic and the slaterdeterminant
> calculation is given the relativistic and corepotential keys then I get
> the error message;
> "kfopvr: Attempt to open unknown variable : qscal_A
> WARNING: not all scratch files were closed"
>
> Do I need to alter the way the Slaterdeterminant calculation accesses
> the tape12 file?
>
> Any pointers would be much appreciated.

Answer
This is a bug.
I'm trying to fix it.
The fix will be available in the next release of ADF.

Best regards,
Erik
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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
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Received on 2002-09-11 17:36:52