Advances in theory and algorithms for electronic structure calculations must be incorporated
into program packages to enable them to become routinely used by the broader chemical …

Recently developed explicitly correlated local coupled‐cluster methods [PNO‐LCCSD (T)‐
F12] are reviewed. Extensive benchmarks for reaction energies and intermolecular …

Modern quantum chemistry can make quantitative predictions on an immense array of
chemical systems. However, the interpretation of those predictions is often complicated by …

We have obtained uniform frequency scaling factors λharm (for harmonic frequencies), λfund
(for fundamentals), and λZPVE (for zero-point vibrational energies (ZPVEs)) for the Weigend …

Optimized scale factors for calculating vibrational harmonic and fundamental frequencies
and zero-point energies have been determined for 145 electronic model chemistries …

The restrained electrostatic potential (RESP) approach is a highly regarded and widely used
method of assigning partial charges to molecules for simulations. RESP uses a quantum …

Gaussian basis sets of quadruple zeta valence quality for Rb–Rn are presented, as well as
bases of split valence and triple zeta valence quality for H–Rn. The latter were obtained by …

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 Gaussian-4 theory (G4 theory) for the calculation of energies of compounds containing
first-(Li–F), second-(Na–Cl), and third-row main group (K, Ca, and Ga–Kr) atoms is …

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 …