156 citations · 683 across the 16 of their papers we have counts for
5 papers · 1 filter
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…