Algorithm for analytic nuclear energy gradients of state averaged DMRG-CASSCF theory with newly derived coupled-perturbed equations

We present an algorithm for evaluating analytic nuclear energy gradients of the state-averaged density matrix renormalization group complete-active-space self-consistent field (SA-DMRG-CASSCF) theory based on the newly derived coupled-perturbed (CP) DMRG-CASSCF equations. The Lagrangian for the conv...

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Veröffentlicht in:The Journal of chemical physics 2023-02, Vol.158 (5), p.054107-054107
Hauptverfasser: Iino, Tsubasa, Shiozaki, Toru, Yanai, Takeshi
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Sprache:eng
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