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<div class="MsoNormal">Dear Molpro experts,</div>
<div class="MsoNormal"><o:p> </o:p></div>
<div class="MsoNormal">With the 2010.1 version of MOLPRO, I try to compute at the
MRCI-vtz level a potential energy cut of the system Al4 + O2 at its quintet
overall state, which corresponds to the triplet ground states of each
fragment.<span style=""> </span>In this system CAS is too big
so I have to employ a reduced active space (12orbitals / 20 electrons), which
may be the cause of the following problem.<span style="">
</span>At and around the minimum of the energy curve the calculation gives reasonable
energies.<span style=""> </span>However, as the two fragments
separate, the energies become erratic and seem to depend on the <span style=""> </span>i n i t i a l<span style="">
</span>g u e s s.<span style=""> </span>For instance, at the
same geometry two calculations with a different initial guess give energies
differing by as much as 30 mH!<span style=""> </span>These two
calculations involve configurations with drastically different coefficients and
even different configurations. <span style=""> </span>Is it
possible to concatenate configuration files from various geometries and initial
guesses into one file and use this file with the “selection” option for all
geometries?<span style=""> </span>Could this alleviate the
erratic behavior?<span style=""> </span>I would appreciate any
ideas that could explain and correct this problem.<span style=""> </span>Many thanks. </div>
<div class="MsoNormal"><o:p> </o:p></div>
<div class="MsoNormal">Regards,</div>
<div class="MsoNormal">Aris. Metropoulos</div>
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