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List of works by Gunnar Schmitz

Accuracy of Explicitly Correlated Local PNO-CCSD(T).

scientific article published on 17 May 2017

Accuracy of Frequencies Obtained with the Aid of Explicitly Correlated Wave Function Based Methods

scientific article published on 7 July 2017

Approximate high mode coupling potentials using Gaussian process regression and adaptive density guided sampling

scientific article published on 01 April 2019

Atomic-batched tensor decomposed two-electron repulsion integrals

scientific article published in April 2017

Auxiliary basis sets for density-fitted correlated wavefunction calculations: weighted core-valence and ECP basis sets for post-d elements ⬇️

scientific article published on March 28, 2012

Combining Accuracy and Efficiency: An Incremental Focal-Point Method Based on Pair Natural Orbitals.

scientific article

Explicitly correlated PNO-MP2 and PNO-CCSD and their application to the S66 set and large molecular systems.

scientific article published on 12 September 2014

Gaussian process regression to accelerate geometry optimizations relying on numerical differentiation

scientific article published on 01 June 2018

Implementation of the iterative triples model CC3 for excitation energies using pair natural orbitals and Laplace transformation techniques

scientific article published on 01 July 2020

Machine learning for potential energy surfaces: An extensive database and assessment of methods

scientific article published on 01 June 2019

Perturbative triples correction for local pair natural orbital based explicitly correlated CCSD(F12*) using Laplace transformation techniques

scientific article published in December 2016

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

scientific article published on 01 May 2020

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