Douglas-Kroll calculation

[Kirk Peterson]

Dear Ioannis,

I see what you'd like to do, but how would this work in practice
since the DK calculation should use a basis set with different
spd contraction coefficients than the non-relativistic calculation?
(I believe one can download DK-contracted cc-pVnZ basis sets from the
emsl website.)

best wishes,

Kirk

> Hello,
> 
> As in the example in the manual, I am trying to perform a calculation
> without and with the Douglas-Kroll relativistic corrections (Molpro
> 2002.3). Writing dkroll=1 works fine, but what if I would like to re-use
> the wf file as a guess for a next non-relativistic calculation? I have
> tried setting dkroll=0 or -1, but it will always read the DK orbitals and
> produce a relativistic-corrected energy. I have also tried saving
> non-relativistic and relativistic orbitals in different records, and then
> start from the non-relativistic orbitals, but it does not work either. Any
> hints please?
> 
> Best regards,
> Ioannis
> 
> 


-- 

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Kirk A. Peterson
Associate Professor              Affiliate Senior Research Scientist
Department of Chemistry     &    Theory, Modeling, and Simulation
2710 University Dr.              Environmental Molecular Sciences Laboratory
Washington State University      Pacific Northwest National Laboratory
Richland, WA 99352               P.O. Box 999, Mail Stop K8-91

Office: (509) 376-2023, (509) 372-7282
Fax:    (509) 376-0420
kirk.peterson at pnl.gov
http://www.tricity.wsu.edu/~kipeters/
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