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

Semiempirical (SE) methods can be derived from either Hartree–Fock or density functional
theory by applying systematic approximations, leading to efficient computational schemes …

In this communication, an improved perturbative triples correction (T) algorithm for domain
based local pair-natural orbital singles and doubles coupled cluster (DLPNO-CCSD) theory …

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

A “best-of-both-worlds” van der Waals (vdW) density functional is constructed, seamlessly
supplementing the strongly constrained and appropriately normed (SCAN) meta …

A summary of the technical advances that are incorporated in the fourth major release of the
q-Chem quantum chemistry program is provided, covering approximately the last seven …

Time‐Dependent Density Functional Theory (TD‐DFT) has become the most widely‐used
theoretical approach to simulate the optical properties of both organic and inorganic …

The equilibrium association free enthalpies ΔGa for typical supramolecular complexes in
solution are calculated by ab initio quantum chemical methods. Ten neutral and three …

A systematic examination of the computational expense and accuracy of Symmetry-Adapted
Perturbation Theory (SAPT) for the prediction of non-covalent interaction energies is …

Data sets of benchmark interaction energies in noncovalent complexes are an important tool
for quantifying the accuracy of computational methods used in this field, as well as for the …