Is ab initio multiple cloning implemented in NWChem?

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Orlando

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Jun 17, 2026, 4:15:12 PMJun 17
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Hi,

I recently read the paper J. Chem. Theory Comput. 2021, 17, 3629–3643 (DOI: 10.1021/acs.jctc.1c00131). I attempted to run the code provided in the Supporting Information, but I was unable to do so because it appears that the work relied on a modified version of NWChem that includes the ab initio multiple cloning (AIMC) functionality. As far as I can tell, these features are not available in the latest NWChem release or in any version currently available through the public NWChem GitHub repository.

Would it be possible to obtain a copy of the NWChem version used in this work, or any information regarding the modifications that were made to implement the AIMC methodology?

Thank you for your time and assistance.

Best regards,


Orlando
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