(fwd) Douglas-Kroll calculation

H. -J. Werner werner at theochem.uni-stuttgart.de
Mon Jun 24 09:36:45 BST 2002

Apart from the basis set issue that Kirk raised it can be done
as follows:
hf;        !non-relativistic
hf;        !relativistic
int        !recompute integrals
hf         !non-relativistic 

As you see, relativistic after non-relativisitc works automatically ok,
but in the opposite case one has to recompute the integrals. I'll try 
to modify the program to automatically recompute only the one-electron 
integrals also for this case, but for the time being you can use
something as the above.

Best regards
Joachim Werner
----- Forwarded message from Ioannis Kerkines <jkerkin at cc.uoa.gr> -----

From: Ioannis Kerkines <jkerkin at cc.uoa.gr>
To: molpro-user at stchem.bham.ac.uk
Subject: Douglas-Kroll calculation
Date: Sat, 22 Jun 2002 18:31:09 +0300 (EET DST)
Message-ID: <Pine.GSO.3.96.1020622182350.17554C-100000 at nikias.cc.uoa.gr>


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,

----- End forwarded message -----

Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 4400
Fax.: (0049) 711 / 685 4442
e-mail: werner at theochem.uni-stuttgart.de

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