Year: 2026
Type: preprint
Abstract: An overview is given about our efforts to speed up high-level computations of molec- ular energies and properties using Cholesky decomposition (CD). We describe the cor- responding developments in the CFOUR quantum-chemical package with a focus on (a) the use of CD in complete-active space self-consistent-field (CASSCF) and coupled- cluster (CC) computations, (b) the implementation of analytic CC gradients using CD, (c) the efficient calculation of magnetic properties (NMR shieldings and magnetizabili- ties) using CD when carried out with explicit magnetic-field dependent basis functions, i.e., the so-called gauge-including atomic orbitals (GIAOs), (d) the efficient computa- tion of CASSCF response properties using CD, (e) the use of CD in relativistic two- and four-component computations, as well as (f) computations for molecules in finite magnetic fields using GIAOs together with CD. An outlook on future developments concerning the CFOUR package is given.
Source: arXiv (Cornell University)
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
Awards: G1279853955, Accurate Electronic and Vibrational Structure Calculations of Metal-Containing Small Molecules of Importance to Precision Measurement and Laser Cooling, G2551665434, G2977068524, TRR 146: MultiskalenSimulationsmethoden für Systeme der weichen Materie, G4368311582, G7673307375, SFB 1633: Elektronenverschiebung durch Protonen – Vereinigende Strategien für die Mehrelektronenredoxkatalyse durch protonengekoppelten Elektronentransfer, G972786147
OpenAlex ID: W7206161590