TURBOMOLE is a collaborative, multi-national software development project aiming to
provide highly efficient and stable computational tools for quantum chemical simulations of …

The GW approximation in electronic structure theory has become a widespread tool for
predicting electronic excitations in chemical compounds and materials. In the realm of …

An up-to-date overview of the CFOUR program system is given. After providing a brief
outline of the evolution of the program since its inception in 1989, a comprehensive …

Given access to accurate solutions of the many-electron Schrödinger equation, nearly all
chemistry could be derived from first principles. Exact wave functions of interesting chemical …

MRCC is a package of ab initio and density functional quantum chemistry programs for
accurate electronic structure calculations. The suite has efficient implementations of both low …

Quantum simulation of the electronic structure problem is one of the most researched
applications of quantum computing. The majority of quantum algorithms for this problem …

The domain based local pair natural orbital coupled cluster method with single-, double-,
and perturbative triple excitations (DLPNO–CCSD (T)) is an efficient quantum chemical …

Maximum diversification of data is a central theme in building generalized and accurate
machine learning (ML) models. In chemistry, ML has been used to develop models for …

Quantum simulations of chemistry in first quantization offer some important advantages over
approaches in second quantization including faster convergence to the continuum limit and …

Data sets of benchmark interaction energies in noncovalent complexes are an important tool
for quantifying the accuracy of computational methods used in this field, as well as for the …