Douglas-Kroll calculation

Ioannis Kerkines jkerkin at
Sat Jun 22 16:31:09 BST 2002


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,

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