3 papers
physics.chem-ph2026
Coupled Cluster Amplitude Extrapolation in Geometry Optimization
Jonas Beck, Michele Nottoli, Tommaso Nottoli +3
In this work, we present an amplitude extrapolation ansatz for geometry optimization that uses calculations from previous steps to construct an initial guess for the quasi-Newton s…
physics.chem-ph2026
Use of Cholesky decomposition in the CFOUR program package
Jürgen Gauss, Simon Blaschke, Sophia Burger +10
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…
physics.chem-ph2025
A novel implementation of CCSD analytic gradients using Cholesky decomposition of the two-electron integrals and Abelian point-group symmetry
Luca Melega, Tommaso Nottoli, Jürgen Gauss +1
We present a novel and efficient implementation of coupled-cluster with singles and doubles (CCSD) analytic gradients that combines the Cholesky decomposition (CD) of electron-repu…