Quantum‐mechanical calculations of chiroptical properties have rapidly become the most
popular method for assigning absolute configurations (AC) of organic compounds, including …

This chapter discusses different types of basis sets for electronic structure calculations with
the main focus on Gaussian type basis sets for molecular calculations. After a brief overview …

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

We propose an extension of the basis sets proposed by Ahlrichs and coworkers at Karlsruhe
(these basis sets are designated as the second-generation default or “def2” basis sets in the …

We present a perspective on the use of diffuse basis functions for electronic structure
calculations by density functional theory and wave function theory. We especially emphasize …

A systematic study of techniques for treating noncovalent interactions within the
computationally efficient density functional theory (DFT) framework is presented through …

We present sets of convergent, partially augmented basis set levels corresponding to
subsets of the augmented “aug-cc-pV (n+ d) Z” basis sets of Dunning and co-workers. We …

We present a new approximation for calculating partition functions and thermodynamic
functions by the multistructural method with torsional anharmonicity (MS-T). The new …

The goal of this work is to develop a gradient approximation to the exchange–correlation
functional of Kohn–Sham density functional theory for treating molecular problems with a …

Identification of new redox compounds is essential for the design of new improved redox-
flow batteries. Phenazines are a new class of organic compounds that have been recently …