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Dear developers, With regarding to the Openmolcas/columbus link, how could I use the molcas’s rasscf MO as the input to mrci module? There are some short description on the webpage but it’s very vague. I benchmarked scf and mcscf module of
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<p class="MsoNormal">Dear developers,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">With regarding to the Openmolcas/columbus link, how could I use the molcas’s rasscf MO as the input to mrci module? There are some short description on the webpage but it’s very vague. I benchmarked scf and mcscf module of columbus and
openmolcas 22.04 using 1 core on stilbene with (2,2) active space, openmolcas used 8.03 minutes on one run, while columbus using seward integral used 15 minutes.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">And how would this affect the SHARC interface?<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Much appreciated for looking into this!<o:p></o:p></p>
<p class="MsoNormal">Zihan<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="p1"><span class="s1">============== timings ===================</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">unik.gets.x</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">* scfpq.x</span><span class="apple-converted-space">
</span><span class="s1">walltime</span><span class="apple-converted-space"> </span>
<span class="s1">0:05:07</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">mcdrt.x</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">mcuft.x</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">* mcscf.x</span><span class="apple-converted-space">
</span><span class="s1">walltime</span><span class="apple-converted-space"> </span>
<span class="s1">0:10:05</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">mcpc.x</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">mcpc.x</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">mcpc.x</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">mo_convert.x</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">mo_convert.x</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">mo_convert.x</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="s1">==========================================<o:p></o:p></span></p>
<p class="p1"><span class="s1"><o:p> </o:p></span></p>
<p class="p1"><span class="s1">--- Module rasscf spent 4 minutes 35 seconds ---</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="s1">.########################.</span><o:p></o:p></p>
<p class="p1"><span class="s1">.# Non-zero return code #.</span><o:p></o:p></p>
<p class="p1"><span class="s1">.########################.</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Timing: Wall=481.58 User=429.19 System=50.89</span><o:p></o:p></p>
<p class="p1"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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