Nowadays, many chemical investigations are supported by routine calculations of molecular
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …

This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …

The recently proposed r 2 SCAN meta-generalized-gradient approximation (mGGA) of
Furness and co-workers is used to construct an efficient composite electronic-structure …

Spectroscopic techniques can probe molecular systems non-invasively and investigate their
structure, properties and dynamics in different environments and physico-chemical …

Due to the principle lack of systematic improvement possibilities of density functional theory,
careful assessment of the performance of density functional approximations (DFAs) on well …

In this study we examine the accuracy of domain-based local pair natural orbital coupled
cluster theory with single, double, and perturbative triple excitations (DLPNO-CCSD (T)) on …

Rotational spectroscopy is the technique of choice for investigating molecular structures in
the gas phase. Indeed, rotational constants are strongly connected to the geometry of the …

Double hybrid density functional theory arguably sits on the seamline between wavefunction
methods and DFT: it represents a special case of Rung 5 on the “Jacob's Ladder” of John P …

The determination of accurate equilibrium molecular structures plays a fundamental role for
understanding many physical–chemical properties of molecules, ranging from the precise …

Following the work on spin-component and spin-opposite scaled (SCS/SOS) global double
hybrids for singlet–singlet excitations by Schwabe and Goerigk [J. Chem. Theory Comput …