Multiconfiguration self-consistent field and multireference configuration interaction methods and applications
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 …
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories
KE Riley, M Pitonák, P Jurecka, P Hobza - Chemical Reviews, 2010 - ACS Publications
More than 20 years ago, we published in Chemical ReViews a paper entitled
“Intermolecular Interactions between Medium-Sized Systems. Nonempirical and Empirical …
“Intermolecular Interactions between Medium-Sized Systems. Nonempirical and Empirical …
Coupled-cluster techniques for computational chemistry: The CFOUR program package
An up-to-date overview of the CFOUR program system is given. After providing a brief
outline of the evolution of the program since its inception in 1989, a comprehensive …
outline of the evolution of the program since its inception in 1989, a comprehensive …
OpenMolcas: From source code to insight
In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …
chemistry community to collaborate. The open-source project already includes a large …
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
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 …
Molcas quantum chemistry program suite as contained in release version 8. These updates …
Automatic generation of auxiliary basis sets
A procedure was developed to automatically generate auxiliary basis sets (ABSs) for use
with the resolution of the identity (RI) approximation, starting from a given orbital basis set …
with the resolution of the identity (RI) approximation, starting from a given orbital basis set …
Actinide inverse trans influence versus cooperative pushing from below and multi-center bonding
LC Motta, J Autschbach - Nature Communications, 2023 - nature.com
Actinide-ligand bonds with high multiplicities remain poorly understood. Decades ago, an
effect known as 6p pushing from below (PFB) was proposed to enhance actinide covalency …
effect known as 6p pushing from below (PFB) was proposed to enhance actinide covalency …
MOLCAS 7: the next generation
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 …
presented in this report. In particular, the Cholesky decomposition method applied to some …
Analysis of vibronic coupling in a 4f molecular magnet with FIRMS
Vibronic coupling, the interaction between molecular vibrations and electronic states, is a
fundamental effect that profoundly affects chemical processes. In the case of molecular …
fundamental effect that profoundly affects chemical processes. In the case of molecular …
Progress and challenges in the calculation of electronic excited states
L González, D Escudero, L Serrano‐Andrés - ChemPhysChem, 2012 - Wiley Online Library
A detailed understanding of the properties of electronic excited states and the reaction
mechanisms that molecules undergo after light irradiation is a fundamental ingredient for …
mechanisms that molecules undergo after light irradiation is a fundamental ingredient for …