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

The unprecedented ability of computations to probe atomic-level details of catalytic systems
holds immense promise for the fundamentals-based bottom-up design of novel …

Molpro is a general purpose quantum chemistry software package with a long development
history. It was originally focused on accurate wavefunction calculations for small molecules …

We present the GMTKN55 benchmark database for general main group thermochemistry,
kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 …

Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …

A new density functional (DF) of the generalized gradient approximation (GGA) type for
general chemistry applications termed B97-D is proposed. It is based on Becke's power …

Density functional theory (DFT) of electronic structure has made an unparalleled impact on
the application of quantum mechanics to interesting and challenging problems in chemistry …

An empirical method to account for van der Waals interactions in practical calculations with
the density functional theory (termed DFT-D) is tested for a wide variety of molecular …

TURBOMOLE is a highly optimized software suite for large-scale quantum-chemical and
materials science simulations of molecules, clusters, extended systems, and periodic solids …

A new hybrid density functional for general chemistry applications is proposed. It is based on
a mixing of standard generalized gradient approximations (GGAs) for exchange by Becke …