Computational approach to molecular catalysis by 3d transition metals: challenges and opportunities
Computational chemistry provides a versatile toolbox for studying mechanistic details of
catalytic reactions and holds promise to deliver practical strategies to enable the rational in …
catalytic reactions and holds promise to deliver practical strategies to enable the rational in …
Quantum information and algorithms for correlated quantum matter
Discoveries in quantum materials, which are characterized by the strongly quantum-
mechanical nature of electrons and atoms, have revealed exotic properties that arise from …
mechanical nature of electrons and atoms, have revealed exotic properties that arise from …
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 …
Theory and simulation of the ultrafast double-bond isomerization of biological chromophores
Ultrafast processes in light-absorbing proteins have been implicated in the primary step in
the light-to-energy conversion and the initialization of photoresponsive biological functions …
the light-to-energy conversion and the initialization of photoresponsive biological functions …
Molecular photochemistry: recent developments in theory
Photochemistry is a fascinating branch of chemistry that is concerned with molecules and
light. However, the importance of simulating light‐induced processes is reflected also in …
light. However, the importance of simulating light‐induced processes is reflected also in …
Combining the complete active space self-consistent field method and the full configuration interaction quantum Monte Carlo within a super-CI framework, with …
A novel stochastic Complete Active Space Self-Consistent Field (CASSCF) method has
been developed and implemented in the Molcas software package. A two-step procedure is …
been developed and implemented in the Molcas software package. A two-step procedure is …
[HTML][HTML] Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations
A new large-scale parallel multiconfigurational self-consistent field (MCSCF) implementation
in the open-source NWChem computational chemistry code is presented. The generalized …
in the open-source NWChem computational chemistry code is presented. The generalized …
Spin-pure stochastic-CASSCF via GUGA-FCIQMC applied to iron–sulfur clusters
In this work, we demonstrate how to efficiently compute the one-and two-body reduced
density matrices within the spin-adapted full configuration interaction quantum Monte Carlo …
density matrices within the spin-adapted full configuration interaction quantum Monte Carlo …
Understanding the mechanism stabilizing intermediate spin states in Fe (II)-porphyrin
Spin fluctuations in Fe (II)-porphyrins are at the heart of heme-proteins functionality. Despite
significant progress in porphyrin chemistry, the mechanisms that rule spin state stabilization …
significant progress in porphyrin chemistry, the mechanisms that rule spin state stabilization …
A general second order complete active space self-consistent-field solver for large-scale systems
We present a new second order complete active space self-consistent field implementation
to converge wavefunctions for both large active spaces and large atomic orbital (AO) bases …
to converge wavefunctions for both large active spaces and large atomic orbital (AO) bases …