Python‐based simulations of chemistry framework (PySCF) is a general‐purpose electronic
structure platform designed from the ground up to emphasize code simplicity, so as to …

The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …

block2 is an open source framework to implement and perform density matrix
renormalization group and matrix product state algorithms. Out-of-the-box it supports the …

Multireference Nature of Chemistry: The Coupled-Cluster View | Chemical Reviews ACS ACS
Publications C&EN CAS Find my institution Log In Chemical Reviews ACS Publications. Most …

Multireference electron correlation methods describe static and dynamical electron
correlation in a balanced way and, therefore, can yield accurate and predictive results even …

Predicting the electronic structure and properties of molecular systems that display strong
electron correlation effects continues to remain a fundamental theoretical challenge. This …

We present a second-order perturbation theory based on a density matrix renormalization
group self-consistent field (DMRG-SCF) reference function. The method reproduces the …

The recent advent of the density matrix renormalization group (DMRG) theory has delivered
a new capability to compute multireference (MR) wave function with large configuration …

In this work, we propose a quantum unitary downfolding formalism based on the driven
similarity renormalization group (QDSRG) that may be combined with quantum algorithms …

A large-scale implementation of the complete active space self-consistent field (CASSCF)
method is presented. The active space is described using the variational two-electron …