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

Psi4 is an ab initio electronic structure program providing methods such as Hartree–Fock,
density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 …

2-Iodoxybenzoic acid (IBX) is an important species for the oxidation of alcohols to aldehydes
or ketones. An often-cited mechanism involving a hypervalent twist as the rate-determining …

We present a new approach for simulating X-ray absorption spectra based on linear-
response density cumulant theory (LR-DCT)[Copan, AV; Sokolov, A. Yu. J. Chem. Theory …

The diradical benzyne isomers are excellent prototypes for evaluating the ability of an
electronic structure method to describe static and dynamic correlation. The benzyne isomers …

In density cumulant functional theory (DCFT) the electronic energy is evaluated from the one-
particle density matrix and two-particle density cumulant, circumventing the computation of …

We derive and implement analytic energy gradients for the single-reference driven similarity
renormalization group second-order perturbation theory (DSRG-PT2). The resulting …

Density cumulant functional theory (DCT) has recently emerged as an attractive ab initio
approach for the treatment of electron correlation. In its orbital-optimized formulation (ODC …

Density cumulant functional theory (DCFT) is a theory that, in principle, can compute
energies and properties exactly without a wavefunction. To accomplish this, the energy is …

We evaluate the performance of density cumulant functional theory (DCT) for capturing static
correlation effects. In particular, we examine systems with significant multideterminant …