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 …

PSI4 is a free and open-source ab initio electronic structure program providing
implementations of Hartree–Fock, density functional theory, many-body perturbation theory …

It can be argued that electron correlation, as a concept, deserves the same prominence in
general chemistry as molecular orbital theory. We show how it acts as Nature's “chemical …

A new variant of the so-called “cheap” composite scheme has been purposely developed for
the evaluation of the interaction energy of noncovalent molecular complexes, with its various …

Twenty-five years ago, the two main pillars of quantum chemistry—density functional and
composite ab initio theories—were recognized with a Nobel Prize in Chemistry awarded to …

An efficient implementation for approximate inclusion of the three-body operator arising in
transcorrelated methods via exclusion of explicit three-body components (xTC) is presented …

The recently developed semistochastic heat-bath configuration interaction (SHCI) method is
a systematically improvable selected configuration interaction plus perturbation theory …

This paper presents a systematic study of applying composite method approximations with
locally dense basis sets (LDBS) to efficiently calculate NMR shielding constants in small and …

We demonstrate the accuracy of ground-state energies of the transcorrelated Hamiltonian,
employing sophisticated Jastrow factors obtained from variational Monte Carlo, together with …

A practical guide to essential thermochemical concepts is presented, with particular focus on
aspects that are relevant in mathematical modeling of complex reactive systems in gas …