87 citations · 117 across the 3 of their papers we have counts for
8 papers
Force probe simulations using an adaptive resolution scheme
Marco Oestereich, Jürgen Gauss, Gregor Diezemann
Molecular simulations of the forced unfolding and refolding of biomolecules or molecular complexes allow to gain important kinetic, structural and thermodynamic information about t…
Incremental Treatments of the Full Configuration Interaction Problem
Janus J. Eriksen, Jürgen Gauss
The recent many-body expanded full configuration interaction (MBE-FCI) method is reviewed by critically assessing its advantages and drawbacks in the context of contemporary near-e…
Ground and Excited State First-Order Properties in Many-Body Expanded Full Configuration Interaction Theory
Janus J. Eriksen, Jürgen Gauss
The recently proposed many-body expanded full configuration interaction (MBE-FCI) method is extended to excited states and static first-order properties different from total, groun…
The Ground State Electronic Energy of Benzene
Janus J. Eriksen, Tyler A. Anderson, J. Emiliano Deustua +21
We report on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground state energy of the benzene molecule in a standar…
Determination of accurate rest frequencies and hyperfine structure parameters of cyanobutadiyne, HCN
Thomas F. Giesen, Michael E. Harding, Jürgen Gauss +2
Very accurate transition frequencies of HCN were determined between 5.3 and 21.4 GHz with a Fourier transform microwave spectrometer. The molecules were generated by passing a…
Many-Body Expanded Full Configuration Interaction. II. Strongly Correlated Regime
Janus J. Eriksen, Jürgen Gauss
In this second part of our series on the recently proposed many-body expanded full configuration interaction (MBE-FCI) method, we introduce the concept of multideterminantal expans…