Turbomole is a highly optimized software package for large‐scale quantum chemical
simulations of molecules, clusters, and periodic solids. Turbomole uses G aussian basis sets …

One of the central challenges of computational molecular investigation is the solution of the
time-independent, nonrelativistic BornÀ Oppenheimer electronic Schrödinger equation. For …

An efficient linear-scaling CCSD(T) method based on local natural orbitals | The Journal of
Chemical Physics | AIP Publishing Skip to Main Content Umbrella Alt Text Umbrella Alt Text …

A primary goal of metabolomics studies is to fully characterize the small-molecule
composition of complex biological and environmental samples. However, despite advances …

We present an implementation of analytical energy gradients for the explicitly correlated
coupled cluster singles and doubles method with perturbative triples corrections [CCSD (T) …

In this work we analyze the accuracy and the efficiency of different schemes to obtain the
complete basis set limit for CCSD (T). It is found that composite schemes using an MP2 …

We present the theory and algorithms for computing analytical energy gradients for explicitly
correlated second-order Møller–Plesset perturbation theory (MP2-F12). The main difficulty in …

We present a linear scaling atomic orbital based algorithm for the computation of the most
expensive exchange-type RI-MP2-F12 term by employing numerical quadrature in …

The focal-point approach, combining several quantum chemistry computations to estimate a
more accurate computation at a lower expense, is effective and commonly used for …

Automatic differentiation (AD) offers a route to achieve arbitrary-order derivatives of
challenging wave function methods without the use of analytic gradients or response theory …