Abstract: Time-dependent complete active-space self-consistent field (TD-CASSCF) method is developed. It introduces the concept of frozen-core, dynamical-core, and active orbital subspaces, allowing ...

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Multiconfiguration pair-density functional theory (MC-PDFT) is more robust than Kohn–Sham density functional theory (KS-DFT) because it uses a multiconfigurational reference wave function (WF). The ...

Molecular solar thermal (MOST) systems are working their way as a possible technology to store solar light and release it when necessary. Such systems could, in principle, constitute a solution to the ...

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I've been noticing some weird behavior with my NevPT2 results, and I believe I have found the reason. In my calculations, I am starting with an UHF, transforming the orbitals into UHF natural orbitals ...

Since quite a while I noticed strange behavior of CASSCF optimization. Without obvious reasons energy jumps up by ~0.1 Hartree, orbital gradient grows at the subsequent iteration. Sometimes it gets ...

ABSTRACT: The potential energy curves have been investigated for the 40 lowest electronic states in the 2s+1Λ(±)representation below 25000 cm-1 of the molecule NiO via CASSCF, MRCI (single and double ...