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 …

We introduce a new, general-purpose, range-separated hybrid van der Waals density
functional termed vdW-DF2-ahbr within the nonempirical vdW-DF method [Hyldgaard, et al …

In this article, the development of a third-order self-consistent polarization propagator
method based on unitary coupled-cluster (UCC) parametrization of the ground-state …

The formulation of the density matrix functional theory (DMFT) in which the correlation
component U of the electron–electron repulsion energy is expressed in terms of a model two …

Perturbative analysis of the functional U [n, ψ] that yields the correlation component U of the
electron–electron repulsion energy in terms of the vectors ψ (1) and n of the natural …

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 development of a quadratic unitary coupled-cluster singles and doubles (qUCCSD)
based self-consistent polarization propagator method is reported. We present a simple …

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 …