8 papers
A polarizable CASSCF/MM approach using the interface between OpenMMPol library and CFour
Tommaso Nottoli, Mattia Bondanza, Filippo Lipparini +1
We present a polarizable embedding quantum mechanics/molecular mechanics (QM/MM) framework for ground- and excited-state Complete Active Space Self-Consistent Field (CASSCF) calcul…
Cholesky decomposition in spin-free Dirac-Coulomb coupled-cluster calculations
Tereza Uhlířová, Davide Cianchino, Tommaso Nottoli +2
We present an implementation for the use of Cholesky decomposition (CD) of two-electron integrals within the spin-free Dirac-Coulomb (SFDC) scheme that enables to perform high-accu…
Geometric Optimization of Restricted-Open and Complete Active Space Self-Consistent Field Wavefunctions
Laurent Vidal, Tommaso Nottoli, Filippo Lipparini +1
We explore Riemannian optimization methods for Restricted-Open-shell Hartree-Fock (ROHF) and Complete Active Space Self-Consistent Field (CASSCF) methods. After showing that ROHF a…
The OpenMMPol Library for Polarizable QM/MM Calculations of Properties and Dynamics
Mattia Bondanza, Tommaso Nottoli, Michele Nottoli +3
We present a new library designed to provide a simple and straightforward way to implement QM/AMOEBA and other polarizable QM/MM methods based on induced point dipoles. The library…
A Cholesky decomposition-based implementation of relativistic two-component coupled-cluster methods for medium-sized molecules
Chaoqun Zhang, Filippo Lipparini, Stella Stopkowicz +2
A Cholesky decomposition (CD)-based implementation of relativistic two-component coupled-cluster (CC) and equation-of-motion CC (EOM-CC) methods using an exact two-component Hamilt…
CASSCF response equations revisited: a simple and efficient iterative algorithm
Riccardo Alessandro, Ivan Giannì, Federica Pes +2
We present an algorithm to solve the CASSCF linear response equations that is both simple and efficient. The algorithm makes use of the well established symmetric and antisymmetric…