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Benchmark coupled-cluster g-tensor calculations with full inclusion of the two-particle spin-orbit contributions.Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations.Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. II. Quadruples expansions.Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. I. Triples expansions.Perturbative treatment of spin-orbit-coupling within spin-free exact two-component theory using equation-of-motion coupled-cluster methods.Force probe simulations using a hybrid scheme with virtual sites.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 theoryCoupled-cluster theory for atoms and molecules in strong magnetic fieldsRelativistic coupled-cluster calculations on XeF6: Delicate interplay between electron-correlation and basis-set effectsCommunication: 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 schemeImplementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarksTemperature dependent mechanical unfolding of calixarene nanocapsules studied by molecular dynamics simulationsAnalytic evaluation of first-order properties within the mean-field variant of spin-free exact two-component theoryCoupled-cluster techniques for computational chemistry: The CFOUR program package
P50
Q38813036-3895484F-D5EF-41DE-89B6-E3CE6F421FF0Q46120106-66B68A0E-3245-45C7-A590-354145396354Q46544577-2D791722-C05A-44E6-9334-D6D9565E2EB8Q46544583-BEDB8B83-4D14-495B-AD3E-D58951D00524Q47553161-B88E3E7C-C8F3-47B1-9CF0-07EF01A8FABFQ48052266-58C0BBED-6341-4DEF-AC35-F7F147E0544DQ51825479-01E1299E-77EB-4D85-BD94-30B4C5F5D099Q57467346-35D6B80B-3D0E-4012-B452-D48786AA8DDAQ60494925-434960AF-B01B-4CC8-9423-037EBC699DB8Q85372097-03DE243F-74CC-4675-A9F1-7BF96333708AQ85559609-15D4AF78-D812-4061-A06D-53F3CB642963Q91611914-80E10962-6887-49D3-9128-6A5C05BCEFD7Q92346239-95A66D97-DB35-4DA5-8316-18C26287524CQ92459633-3680FD36-B421-4B6F-8118-C0C460EDD798Q96156038-D49E2FAD-9EB9-43EE-9FF5-A7FC963E91AF
P50
description
researcher ORCID ID = 0000-0002-6432-9345
@en
wetenschapper
@nl
name
Jürgen Gauss
@ast
Jürgen Gauss
@en
Jürgen Gauss
@nl
type
label
Jürgen Gauss
@ast
Jürgen Gauss
@en
Jürgen Gauss
@nl
prefLabel
Jürgen Gauss
@ast
Jürgen Gauss
@en
Jürgen Gauss
@nl
P31
P496
0000-0002-6432-9345