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Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition
- Publication Year :
- 2022
-
Abstract
- 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.
- Subjects :
- Physics - Chemical Physics
Subjects
Details
- Database :
- arXiv
- Publication Type :
- Report
- Accession number :
- edsarx.2206.01989
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1063/5.0101838