The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
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 …
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 …
Assessing density functional theory for chemically relevant open-shell transition metal reactions
Due to the principle lack of systematic improvement possibilities of density functional theory,
careful assessment of the performance of density functional approximations (DFAs) on well …
careful assessment of the performance of density functional approximations (DFAs) on well …
A perspective on sustainable computational chemistry software development and integration
The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …
complex chemical systems has driven the development of computational quantum chemistry …
Analogies between photochemical reactions and ground-state post-transition-state bifurcations shed light on dynamical origins of selectivity
Revealing the origins of kinetic selectivity is one of the premier tasks of applied theoretical
organic chemistry, and for many reactions, doing so involves comparing competing …
organic chemistry, and for many reactions, doing so involves comparing competing …
Multireference methods are realistic and useful tools for modeling catalysis
Highly correlated systems, in particular those that include transition metals, are ubiquitous in
catalysis. The significant static correlation found in such systems is often poorly accounted …
catalysis. The significant static correlation found in such systems is often poorly accounted …
On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond
Approximate solutions to the ab initio electronic structure problem have been a focus of
theoretical and computational chemistry research for much of the past century, with the goal …
theoretical and computational chemistry research for much of the past century, with the goal …
Density matrix renormalization group with dynamical correlation via adiabatic connection
The quantum chemical version of the density matrix renormalization group (DMRG) method
has established itself as one of the methods of choice for calculations of strongly correlated …
has established itself as one of the methods of choice for calculations of strongly correlated …
Explicitly correlated electronic structure calculations with transcorrelated matrix product operators
In this work, we present the first implementation of the transcorrelated electronic Hamiltonian
in an optimization procedure for matrix product states by the density matrix renormalization …
in an optimization procedure for matrix product states by the density matrix renormalization …
Density matrix embedding using multiconfiguration pair-density functional theory
We present a quantum embedding method for ground and excited states of extended
systems that uses multiconfiguration pair-density functional theory (MC-PDFT) with densities …
systems that uses multiconfiguration pair-density functional theory (MC-PDFT) with densities …