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Hi Aleksandr, I am not sure what kind of calculation you really did. The CI module is meant to do a MR-CISD calculation. I assume you took the CAS(6,20) as reference? How did you proceed further? The CI program will want to create all SD excitation</div>
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Hi Aleksandr,<br>
I am not sure what kind of calculation you really did. The CI module
is meant to do a MR-CISD calculation. I assume you took the
CAS(6,20) as reference? How did you proceed further? The CI program
will want to create all SD excitation from the 38760 configurations.
Did you opt for that? This would explaining the 1TB of memory
required. Look into the cidrtls file. There you will see the CI
dimension. If you want the CASCI calculation you should input zero
excitations (into the virtual space).<br>
Please let e know what you did.<br>
Best regards, Hans<br>
<br>
On 3/24/2025 2:36 PM, Aleksandr Zaichenko via Columbus wrote:
<blockquote type="cite">
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Dear Columbus Team, I have a question about an ressources
requirement issue with the CI module for the CASCI calculation.
A calculation with active space CAS(6,20) without any external
excitations (all lower orbitals are frozen, all higher orbitals</div>
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<div>Dear Columbus Team, <br>
</div>
<div><br>
</div>
<div>I have a question about an ressources requirement issue
with the CI module for the CASCI calculation. A calculation
with active space CAS(6,20) without any external excitations
(all lower orbitals are frozen, all higher orbitals are
removed) contains 38760 CI-vectors (as should be) and I should
get an CI-only solution for only one first root. Most QC
programs do this calculation without any problem, but the
Columbus CI module requires more than 1 Tb memory for that and
it seems very demanding. Why is it so? Do I understand
correctly, that the program tries to construct a full-CI
problem for all of the 38760 roots despite 1 root being
required?</div>
<div><br>
</div>
<div>Best,</div>
<div>Aleksandr <span style="font-family:monospace"><br>
</span></div>
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre wrap="" class="moz-quote-pre">_______________________________________________
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