Check out the newest feature in PySpawn: an interface to the OpenMolCas electronic structure code. This fully open-source option allows you to run ab initio multiple spawning (AIMS) not only with CASSCF, but also several flavors of MS-CASPT2 (MS, XMS, RMS, and XDW). Keep an eye out for a corresponding manuscript to show up on ChemRxiv in the next few days. Lea-Maria Ibele and Davide Avagliano really led this effort, and it’s been a tremendous pleasure for Ben and Arshad to work with them on this!
Open-Source AIMS with PySpawn and OpenMolCas!
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Levine Research Group at Stony Brook University 