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Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition

We present an implementation of coupled-perturbed complete active space self-consistent field (CP-CASSCF) theory for the computation of nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals and Cholesky decomposed two-electron integrals. The CP-CASSCF equations are solved using a direct algorithm where the magnetic Hessian matrix-vector product is expressed in terms of one-index transformed quantities. Numerical tests on systems with up to about 1300 basis functions provide information regarding both the computational efficiency and limitations of our implementation.

preprint2022arXivOpen access
Tommaso NottoliSophia BurgerStella StopkowiczJürgen GaussFilippo Lipparini
physics.chem-ph
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Open access5 authors1 topic
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Tommaso NottoliSophia BurgerStella StopkowiczJürgen GaussFilippo Lipparini

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