Jaguar is an ab initio quantum chemical program that specializes in fast electronic structure
predictions for molecular systems of medium and large size. Jaguar focuses on …

Symmetry‐adapted perturbation theory (SAPT) is a well‐established method to compute
accurate intermolecular interaction energies in terms of physical effects such as …

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 …

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

The local coupled cluster method DLPNO-CCSD (T) allows calculations on systems
containing hundreds of atoms to be performed while typically reproducing canonical CCSD …

The accurate prediction of physicochemical properties of condensed systems is a
longstanding goal of theoretical (quantum) chemistry. Ionic liquids comprising entirely of …

This study presents a novel approach for exploring the sensitivity and selectivity of cyclic
oligofuran (5/6/7CF) toward gaseous analytes and their comparison with straight chain …

The general effective fragment potential (EFP) method provides model potentials for any
molecule that is derived from first principles, with no empirically fitted parameters. The EFP …

We introduce an implementation of the truncated many-body expansion, MBE (n), in which
the n-body corrections are screened using the effective fragment potential force field, and …

Driven by a steady improvement of computational hardware and significant progress in ab
initio method development, quantum-mechanical approaches can now be applied to large …