MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of
computational methods from Hartree–Fock and density functional theory to various …

In this report, we summarize and describe the recent unique updates and additions to the
Molcas quantum chemistry program suite as contained in release version 8. These updates …

Some of the new unique features of the MOLCAS quantum chemistry package version 7 are
presented in this report. In particular, the Cholesky decomposition method applied to some …

In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …

At variance, with most of the quantum chemistry software presently available, MOLCAS is a
package that is specialized in multiconfigurational wave function theory (MC‐WFT) rather …

This work presents the quantum chemistry package MOLCAS, with emphasis on its
usefulness as a platform for developing new quantum chemical codes, and the reader is …

Abstract The Molecular Sciences Software Institute's (MolSSI) Quantum Chemistry Archive
(QCArchive) project is an umbrella name that covers both a central server hosted by MolSSI …

We use CheMPS2, our free open-source spin-adapted implementation of the density matrix
renormalization group (DMRG)[S. Wouters, W. Poelmans, PW Ayers, and D. Van Neck …

Reliable quantum chemical methods for the description of molecules with dense-lying
frontier orbitals are needed in the context of many chemical compounds and reactions. Here …

Efficient and robust approximations to the full configuration interaction (full-CI) method such
as the density matrix renormalization group (DMRG) and the full-CI quantum Monte Carlo …