156 citations · 683 across the 16 of their papers we have counts for
16 papers
Wavefunction-based electrostatic-embedding QM/MM using CFOUR through MiMiC
Till Kirsch, Jógvan Magnus Haugaard Olsen, Viacheslav Bolnykh +5
We present an interface of the wavefunction-based quantum-chemical software CFOUR to the multiscale modeling framework MiMiC. Electrostatic embedding of the quantummechanical (QM)…
A black-box, general purpose quadratic self-consistent field code with and without Cholesky Decomposition of the two-electron integrals
Tommaso Nottoli, Jürgen Gauss, Filippo Lipparini
We present the implementation of a quadratically convergent Self-consistent field (QCSCF) algorithm based on an adaptive trust-radius optimization scheme for restricted open-shell…
NMR Chemical Shift Computations at Second-Order Møller-Plesset Perturbation Theory Using Gauge-Including Atomic Orbitals and Cholesky-Decomposed Two-Electron Integrals
Sophia Burger, Filippo Lipparini, Jürgen Gauss +1
We report on a formulation and implementation of a scheme to compute NMR shieldings at second-order Moller-Plesset (MP2) perturbation theory using gauge-including atomic orbitals (…
Complex Ground-State and Excitation Energies in Coupled-Cluster Theory
Simon Thomas, Florian Hampe, Stella Stopkowicz +1
Since in coupled-cluster (CC) theory ground-state and excitation energies are eigenvalues of a non-Hermitian matrix, these energies can in principle take on complex values. In this…
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…
Many-Body Expanded Full Configuration Interaction. I. Weakly Correlated Regime
Janus J. Eriksen, Jürgen Gauss
Over the course of the past few decades, the field of computational chemistry has managed to manifest itself as a key complement to more traditional lab-oriented chemistry. This is…
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…
Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. II. Quadruples expansions
Janus J. Eriksen, Devin A. Matthews, Poul Jørgensen +1
We extend our assessment of the potential of perturbative coupled cluster (CC) expansions for a test set of open-shell atoms and organic radicals to the description of quadruple ex…
Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. I. Triples expansions
Janus Juul Eriksen, Devin A. Matthews, Poul Jørgensen +1
The accuracy at which total energies of open-shell atoms and organic radicals may be calculated is assessed for selected coupled cluster perturbative triples expansions, all of whi…
Coupled-cluster theory for atoms and molecules in strong magnetic fields
Stella Stopkowicz, Jürgen Gauss, Kai K. Lange +2
An implementation of coupled-cluster (CC) theory to treat atoms and molecules in finite magnetic fields is presented. The main challenges stem from the magnetic-field dependence in…
Hyperfine structure in the J = 1-0 transitions of DCO+, DNC, and HN13C: astronomical observations and quantum-chemical calculations
Floris van der Tak, Holger Müller, Michael Harding +1
We have observed the rotational ground-state (J = 1-0) transitions of DCO+, HN13C and DNC with the IRAM 30m telescope toward the dark cloud LDN 1512 which has exceptionally narrow…