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Nike,
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<div class="">my feeling is that both occ and closed are directives meant to be specific to a particular program, so it should also follow the program directive (rhf, multi, etc) and be enclosed in braces.</div>
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<div class="">In your CCSD(T) calculations the default in Molpro is the frozen core approximation while in CFour the default is to correlate everything. Add a core directive to your CCSD(T) line in order to reproduce CFour. The RHF difference is probably
due to slight variances in integral thresholds, default convergence thresholds, etc.</div>
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<div class="">best,</div>
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<div class="">-Kirk</div>
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<div class="">On Dec 21, 2016, at 2:06 PM, Nike Dattani <<a href="mailto:dattani.nike@gmail.com" class="">dattani.nike@gmail.com</a>> wrote:</div>
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<div dir="ltr" class="">Dear Jacky, and Kirk,
<div class="">Both of your methods worked!</div>
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<div class="">In summary, using MOLPRO 2012:</div>
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<div class="">==========================</div>
<div class=""><span style="font-size:12.8px" class="">geometry={angstrom;Li1;Li2,</span><wbr style="font-size:12.8px" class=""><span style="font-size:12.8px" class="">Li1,3.065}</span><br style="font-size:12.8px" class="">
<span style="font-size:12.8px" class="">basis = cc-pVDZ</span><br style="font-size:12.8px" class="">
<span style="font-size:12.8px" class="">wf,charge=0,spin=2,sym=1</span><br style="font-size:12.8px" class="">
<span style="font-size:12.8px" class="">occ, 3,0,0,0,1,0,0,0</span><br style="font-size:12.8px" class="">
<span style="font-size:12.8px" class="">closed,1,0,0,0,1,0,0,0</span><br style="font-size:12.8px" class="">
<span style="font-size:12.8px" class="">core</span><br style="font-size:12.8px" class="">
<span style="font-size:12.8px" class="">rhf</span><br class="">
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<div class="">==========================<span style="font-size:12.8px" class=""><br class="">
</span></div>
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<div class="">Gives: RHF STATE 1.1 Energy = -12.635662909597<br class="">
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<div class="">If I wrap up the RHF part in brackets:</div>
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<div class="">==========================</div>
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<div class=""> {rhf</div>
<div class=""> wf,<span style="font-size:12.8px" class="">charge=0</span>,spin=2,sym=1</div>
<div class=""> occ,3,0,0,0,1,0,0,0</div>
<div class=""> closed,1,0,0,0,1,0,0,0</div>
<div class=""> core</div>
<div class=""> }</div>
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<div class="">==========================<span style="font-size:12.8px" class=""><br class="">
</span></div>
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<div class="">I get: RHF STATE 1.1 Energy = -14.821433808867</div>
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<div class="">Even if I wrap up everything but the "occ" part:</div>
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<div class="">==========================<br class="">
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<div class="">wf,<span style="font-size:12.8px" class="">charge=0</span>,spin=2,sym=1</div>
<div class="">closed,1,0,0,0,1,0,0,0</div>
<div class="">core</div>
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<div class="">{rhf</div>
<div class="">occ,3,0,0,0,1,0,0,0</div>
<div class="">}</div>
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<div class="">==========================<br class="">
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<div class="">I get the correct energy and occupations.</div>
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<div class="">It appears that the SCF program simply does not remember the "occ" cards defined before the RHF command, even though it DOES remember charge, spin, sym, and closed.</div>
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<div class="">Is this enough to be considered a bug? <br class="">
Or was "occ" never designed to work the same way as "closed" ?</div>
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<div class="">Does my first input work in MOLPRO 2015 ?</div>
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<div class="">==========================</div>
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<div class="">Another puzzle is that even with Kirk's input format:</div>
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<div class=""><span style="font-size:12.8px" class="">angstrom</span><br style="font-size:12.8px" class="">
<span style="font-size:12.8px" class="">geometry={Li1;Li2,Li1,3.065}</span><br style="font-size:12.8px" class="">
<span style="font-size:12.8px" class="">basis = aug-cc-pCV5Z</span><br style="font-size:12.8px" class="">
<span style="font-size:12.8px" class="">{rhf;occ,3,0,0,0,1,0,0,0</span><br style="font-size:12.8px" class="">
<span style="font-size:12.8px" class="">closed,1,0,0,0,1,0,0,0</span><br style="font-size:12.8px" class="">
<span style="font-size:12.8px" class="">wf,6,1,2</span><br style="font-size:12.8px" class="">
<span style="font-size:12.8px" class="">}</span><br class="">
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<div class="">The occupations are correct, but the RHF energy is few cm-1 higher than CFOUR, </div>
<div class="">and the CCSD(T) energy is 0.1 Hartree higher than CFOUR at aug-cc-pCV5Z level:</div>
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<div class="">RHF__CFOUR = -14.824,356</div>
<div class="">RHF_MOLPRO = -14.824,341</div>
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<div class="">CCSD(T)__CFOUR = -14.91920357</div>
<div class="">CCSD(T)_MOLPRO = -14.82979310<br class="">
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<div class="">Respectfully yours,</div>
<div class="">Nike Dattani</div>
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