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 …

The theory of intermolecular forces has advanced very greatly in recent years. It has become
possible to carry out accurate calculations of intermolecular forces for molecules of useful …

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 …

Valence and all-electron correlation energies of Ne, N2, and H2O at fixed experimental
geometries are computed at the levels of second-order perturbation theory (MP2) and …

The simple and efficient CCSD (T)-F 12 x approximations (x= a, b) we proposed in a recent
communication [TB Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007)] …

The convergence of the second-order Møller–Plesset perturbation theory (MP2) correlation
energy with the cardinal number X is investigated for the correlation consistent basis-set …

For molecules containing second row atoms, unacceptable errors have been found in
extrapolating dissociation energies calculated with the standard correlation consistent basis …