241 citations · 752 across the 28 of their papers we have counts for
5 papers · 1 filter
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…
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…
Critical point search and linear response theory for computing electronic excitation energies of molecular systems. Part II. CASSCF
Laura Grazioli, Yukuan Hu, Tommaso Nottoli +2
The computation of excited states within the Complete Active Space Self-Consistent Field (CASSCF) framework remains a significant challenge in quantum chemistry, both theoretically…
Experimental proof of strong - mixing in the Renner-Teller and Pseudo-Jahn-Teller affected CCH () ion
Kim Steenbakkers, P. Bryan Changala, Weslley G. D. P. Silva +8
The ethynyl radical cation, CCH (), offers a unique system for fundamental spectroscopic studies of non-adiabatic effects due to its open-shell linear structure and the pr…
Solvation Lies Within: Simulating Condensed-Phase Properties from Local Electronic Structures
Kasper F. Schaltz, Jonas Greiner, Filippo Lipparini +1
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such response…