Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy …
Strong electron correlation plays an important role in transition-metal and heavy-metal
chemistry, magnetic molecules, bond breaking, biradicals, excited states, and many …
chemistry, magnetic molecules, bond breaking, biradicals, excited states, and many …
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
G Li Manni, I Fdez. Galván, A Alavi… - Journal of chemical …, 2023 - ACS Publications
The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
Model chemistry recommendations for scaled harmonic frequency calculations: A benchmark study
JC Zapata Trujillo, LK McKemmish - The Journal of Physical …, 2023 - ACS Publications
Despite the widespread popularity of scaled harmonic frequency calculations to predict
experimental fundamental frequencies in chemistry, sparse benchmarking is available to …
experimental fundamental frequencies in chemistry, sparse benchmarking is available to …
On the notion of strong correlation in electronic structure theory
B Ganoe, J Shee - Faraday Discussions, 2024 - pubs.rsc.org
Strong correlation has been said to have many faces, and appears to have many synonyms
of questionable suitability. In this work we aim not to define the term once and for all, but to …
of questionable suitability. In this work we aim not to define the term once and for all, but to …
A relativistic configuration interaction method with general expansions and initial applications to electronic g-factors
A Nyvang, J Olsen - The Journal of Chemical Physics, 2023 - pubs.aip.org
A new implementation of the orbital-based two-component relativistic configuration
interaction approach is reported and applied to calculations of the electronic g-shifts of three …
interaction approach is reported and applied to calculations of the electronic g-shifts of three …
Chemical Bonding in Isoelectronic NdO2 and SmO22+
J Ning, DG Truhlar - The Journal of Physical Chemistry A, 2023 - ACS Publications
Neodymium dioxide (NdO2) and samarium dioxide cation (SmO22+) are isoelectronic
molecules. Here we used calculations of the spin–orbit-free wave functions to study and …
molecules. Here we used calculations of the spin–orbit-free wave functions to study and …
Quantum chemistry meets astrobiology: Approximate vibrational spectral data for potential biosignatures
JC Zapata Trujillo - 2023 - unsworks.unsw.edu.au
The chemical characterisation of exoplanet atmospheres plays a crucial role in profoundly
enriching our comprehension of exoplanets. By deciphering the array of molecular species …
enriching our comprehension of exoplanets. By deciphering the array of molecular species …