160 citations · 278 across the 3 of their papers we have counts for
6 papers
Grassmann extrapolation of density matrices for Born-Oppenheimer molecular dynamics
Etienne Polack, Geneviève Dusson, Benjamin Stamm +1
Born-Oppenheimer Molecular Dynamics (BOMD) is a powerful but expensive technique. The main bottleneck in a density functional theory bomd calculation is the solution to the Kohn-Sh…
How accurate are EOM-CC4 vertical excitation energies?
Pierre-François Loos, Devin A. Matthews, Filippo Lipparini +1
We report the first investigation of the performance of EOM-CC4 -- an approximate equation-of-motion coupled-cluster model which includes iterative quadruple excitations -- for ver…
QUESTDB: a database of highly-accurate excitation energies for the electronic structure community
Mickaël Véril, Anthony Scemama, Michel Caffarel +4
We describe our efforts of the past few years to create a large set of more than 500 highly-accurate vertical excitation energies of various natures (, , doubl…
An approximation strategy to compute accurate initial density matrices for repeated self-consistent field calculations at different geometries
E. Polack, A. Mikhalev, Geneviève Dusson +2
Repeated computations on the same molecular system, but with different geometries, are often performed in quantum chemistry, for instance, in ab-initio molecular dynamics simulatio…
A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules
Pierre-François Loos, Filippo Lipparini, Martial Boggio-Pasqua +2
Following our previous work focussing on compounds containing up to 3 non-hydrogen atoms [\emph{J. Chem. Theory Comput.} {\bfseries 14} (2018) 4360--4379], we present here highly-a…
Virtual orbital many-body expansions: A possible route towards the full configuration interaction limit
Janus J. Eriksen, Filippo Lipparini, Jürgen Gauss
In the present letter, it is demonstrated how full configuration interaction (FCI) results in extended basis sets may be obtained to within sub-kJ/mol accuracy by decomposing the e…