A discussion of many of the recently implemented features of GAMESS (General Atomic and
Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library …

An energy decomposition analysis method is implemented for the analysis of both covalent
bonds and intermolecular interactions on the basis of single-determinant Hartree–Fock …

Efficient energy calculations and structure optimizations employing second-order Møller−
Plesset perturbation theory (MP2) are presented. The application of the RIJCOSX …

Heptamethine cyanines are important near-IR fluorophores used in many fluorescence
applications. Despite this utility, these molecules are susceptible to light-promoted reactions …

The high scaling of ab initio methods prompted development of less expensive approaches,
of which various methods based on dividing a large molecule into fragments are very …

Using the experimental (or calculated) values for densities, a combination of theoretical and
empirical calculations are powerful tools in predicting heats of formation of energetic salts …

Water is a ubiquitous liquid that displays a wide range of anomalous properties and has a
delicate structure that challenges experiment and simulation alike. The various …

We propose a parallelized integral-direct algorithm of the second-order Møller–Plesset
perturbation theory (MP2) as a size-consistent correlated method. The algorithm is a …

The energetic ionic liquids formed by the 1, 2, 4-triazolium cation family and dinitramide
anion are investigated by ab initio quantum chemistry calculations, to address the following …

We present a new algorithm for analytical gradient evaluation in resolution‐of‐the‐identity
second‐order Møller‐Plesset perturbation theory (RI‐MP2) and thoroughly assess its …