Jürgen Gauss

11PUBLICATIONS
19CO-AUTHORS
Theoretical quantum chemistryMathematical aspects of general relativityCondensed matter modelling and density functional theoryData structures and algorithmsStructure and dynamics of materials
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Publications (11)

|Aug 22, 2021
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

|May 04, 2021
DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings.

Georgi L Stoychev, Alexander A Auer, Jürgen Gauss

|Oct 23, 2020
Ground and excited state first-order properties in many-body expanded full configuration interaction theory.

Janus J Eriksen, Jürgen Gauss

|Jun 08, 2020
Coupled-cluster techniques for computational chemistry: The CFOUR program package.

Devin A Matthews, Lan Cheng, Michael E Harding

|Aug 03, 2019
Temperature dependent mechanical unfolding of calixarene nanocapsules studied by molecular dynamics simulations.

Takashi Kato, Ken Schäfer, Stefan Jaschonek

|Jul 06, 2019
Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks.

Xintian Feng, Evgeny Epifanovsky, Jürgen Gauss

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Frequent Collaborators

2 joint publications

Lan Cheng

2 joint publications

Anna I Krylov

2 joint publications

Filippo Lipparini

2 joint publications

Stella Stopkowicz