List of works - Jürgen Gauß

A black-box, general purpose quadratic self-consistent field code with and without Cholesky decomposition of the two-electron integrals

scientific article published in 2021

Analytic evaluation of first-order properties within the mean-field variant of spin-free exact two-component theory

scientific article published on 01 May 2019

Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. I. Triples expansions. ⬇️

scientific article published in May 2016

Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. II. Quadruples expansions ⬇️

scientific article published in May 2016

Benchmark coupled-cluster g-tensor calculations with full inclusion of the two-particle spin-orbit contributions

scientific article published on April 2017

Cholesky decomposition of two-electron integrals in quantum-chemical calculations with perturbative or finite magnetic fields using gauge-including atomic orbitals

scientific article published in 2022

Communication: The performance of non-iterative coupled cluster quadruples models

scientific article published in July 2015

Communication: The pole structure of the dynamical polarizability tensor in equation-of-motion coupled-cluster theory

article

Communication: spin densities within a unitary group based spin-adapted open-shell coupled-cluster theory: analytic evaluation of isotropic hyperfine-coupling constants for the combinatoric open-shell coupled-cluster scheme

scientific article published on 01 July 2015

Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition

scientific article published in 2022

Coupled-cluster techniques for computational chemistry: The CFOUR program package

scientific article published on 01 June 2020

Coupled-cluster theory for atoms and molecules in strong magnetic fields ⬇️

scientific article published on 01 August 2015

DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings

scientific article published in 2021

Force probe simulations using a hybrid scheme with virtual sites.

scientific article published in October 2017

Ground and excited state first-order properties in many-body expanded full configuration interaction theory

scientific article published on 01 October 2020

Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks

scientific article published on 01 July 2019

In Defense of Merit in Science

scientific article published on 28 April 2023

NMR chemical shift computations at second-order Møller–Plesset perturbation theory using gauge-including atomic orbitals and Cholesky-decomposed two-electron integrals

scientific article published in 2021

Perturbative treatment of spin-orbit-coupling within spin-free exact two-component theory using equation-of-motion coupled-cluster methods.

scientific article published in January 2018

Relativistic coupled-cluster calculations on XeF6: Delicate interplay between electron-correlation and basis-set effects

scientific article published on 01 June 2015

Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron Integrals

scientific article published on 01 November 2021

Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations

scientific article published in August 2015

Temperature dependent mechanical unfolding of calixarene nanocapsules studied by molecular dynamics simulations

scientific article published on 01 July 2019

The He–H3+ complex. I. Vibration-rotation-tunneling states and transition probabilities

scientific article published in 2022

The He–H3+ complex. II. Infrared predissociation spectrum and energy term diagram

scientific article published in 2022

Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC

scientific article published on 14 December 2021

List of works by Jürgen Gauß

A black-box, general purpose quadratic self-consistent field code with and without Cholesky decomposition of the two-electron integrals

Analytic evaluation of first-order properties within the mean-field variant of spin-free exact two-component theory

Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. I. Triples expansions. ⬇️

Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. II. Quadruples expansions ⬇️

Benchmark coupled-cluster g-tensor calculations with full inclusion of the two-particle spin-orbit contributions

Cholesky decomposition of two-electron integrals in quantum-chemical calculations with perturbative or finite magnetic fields using gauge-including atomic orbitals

Communication: The performance of non-iterative coupled cluster quadruples models

Communication: The pole structure of the dynamical polarizability tensor in equation-of-motion coupled-cluster theory

Communication: spin densities within a unitary group based spin-adapted open-shell coupled-cluster theory: analytic evaluation of isotropic hyperfine-coupling constants for the combinatoric open-shell coupled-cluster scheme

Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition

Coupled-cluster techniques for computational chemistry: The CFOUR program package

Coupled-cluster theory for atoms and molecules in strong magnetic fields ⬇️

DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings

Force probe simulations using a hybrid scheme with virtual sites.

Ground and excited state first-order properties in many-body expanded full configuration interaction theory

Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks

In Defense of Merit in Science

NMR chemical shift computations at second-order Møller–Plesset perturbation theory using gauge-including atomic orbitals and Cholesky-decomposed two-electron integrals

Perturbative treatment of spin-orbit-coupling within spin-free exact two-component theory using equation-of-motion coupled-cluster methods.

Relativistic coupled-cluster calculations on XeF6: Delicate interplay between electron-correlation and basis-set effects

Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron Integrals

Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations

Temperature dependent mechanical unfolding of calixarene nanocapsules studied by molecular dynamics simulations

The He–H3+ complex. I. Vibration-rotation-tunneling states and transition probabilities

The He–H3+ complex. II. Infrared predissociation spectrum and energy term diagram

Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC