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Dear Dawid,<br>
in addition to Jacky's post, here is an example how to restart from
Hartree-Fock orbitals.<br>
<br>
This is for the case when a Molpro calculation has finished, and you
want to reuse the integrals and wavefunction<br>
for a new calculation.<br>
<br>
By default, the code tries to restart from a previous calculation.<br>
For example, if the integrals can be recovered, it will not compute
them again, but read from disk.<br>
Similarly, if wave functions can be recovered, this can be used: you
may then skip certain steps in the input, e.g.<br>
an initial hf before multi can be skipped if you can start from the
converged hf orbitals. In this case you have<br>
to make sure that you skip the hf calculation in the restart,
otherwise you do it unnecessarily again (though with<br>
better initial orbitals read from disk).<br>
<br>
I would recommend to try the restart with a toy system, before going
to the real system.<br>
Actually, I had made up an input for someone else a couple of days
ago, it is attached. You may run allyl_cic.test first, and then<br>
the other input with allyl_cic_restart.test to get an idea.<br>
<br>
Best wishes,<br>
Klaus<br>
<br>
<br>
<br>
<div class="moz-cite-prefix">On 19.03.2018 13:36, Dawid das wrote:<br>
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cite="mid:CAKSLqn5nf6JoN6-uLOsFH2bWbLVZ7oBHqbe-q645KgsDA1-FBQ@mail.gmail.com">
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<div>Dear Molpro Users,<br>
<br>
</div>
Let's say I have performed my MCSCF caculations with
multi module and now <br>
</div>
I want to perform CASPT2 with rs2 or CASPT3 with rs3
without repeating <br>
</div>
multi module execution. Can I dump/save MOs from multi
into a file and then <br>
</div>
start rs2? I read about save, put and orbital cards but
they seem not to do <br>
</div>
what I expect.<br>
<br>
</div>
Best regards,<br>
</div>
Dawid Grabarek<br>
</div>
<br>
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</blockquote>
<br>
<pre class="moz-signature" cols="72">--
Klaus Doll
University of Stuttgart
Molpro Quantum Chemistry Software
Institute of Theoretical Chemistry
Pfaffenwaldring 55
D-70569 Stuttgart
Germany
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