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PySCF Integral Interface #292

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JonathonMisiewicz opened this issue Apr 18, 2022 · 0 comments
Open

PySCF Integral Interface #292

JonathonMisiewicz opened this issue Apr 18, 2022 · 0 comments

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@JonathonMisiewicz
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Benchmarking indicates that for transition metals, we see that Molcas can finish an entire CASSCF in the time it takes Psi and L2 to compute integrals. Francesco attributes this to not taking advantage of "segmented contracted basis" to reuse intermediates.

To improve the speed, Francesco proposes we integrate our integrals with PySCF.
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@JonathonMisiewicz