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.
@article{arxiv.2206.01989,
title = {Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition},
author = {Tommaso Nottoli and Sophia Burger and Stella Stopkowicz and Jürgen Gauss and Filippo Lipparini},
journal= {arXiv preprint arXiv:2206.01989},
year = {2022}
}