Multiconfiguration pair-density functional theory: A new way to treat strongly correlated systems
Conspectus The electronic energy of a system provides the Born–Oppenheimer potential
energy for internuclear motion and thus determines molecular structure and spectra, bond …
energy for internuclear motion and thus determines molecular structure and spectra, bond …
Ironing out the photochemical and spin-crossover behavior of Fe (II) coordination compounds with computational chemistry
Effective strategies for designing Fe (II) coordination complexes with specifically tailored
spin-state energetics can lead to advances in many areas of inorganic and materials …
spin-state energetics can lead to advances in many areas of inorganic and materials …
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 …
Perspective: Kohn-Sham density functional theory descending a staircase
This article presents a perspective on Kohn-Sham density functional theory (KS-DFT) for
electronic structure calculations in chemical physics. This theory is in widespread use for …
electronic structure calculations in chemical physics. This theory is in widespread use for …
[HTML][HTML] Fast semistochastic heat-bath configuration interaction
This paper presents in detail our fast semistochastic heat-bath configuration interaction
(SHCI) method for solving the many-body Schrödinger equation. We identify and eliminate …
(SHCI) method for solving the many-body Schrödinger equation. We identify and eliminate …
Excited state non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential
Light-induced chemical processes are ubiquitous in nature and have widespread
technological applications. For example, photoisomerization can allow a drug with a photo …
technological applications. For example, photoisomerization can allow a drug with a photo …
Beyond density functional theory: the multiconfigurational approach to model heterogeneous catalysis
Catalytic processes are crucially important for many practical chemical applications.
Heterogeneous catalysts are especially appealing because of their high stability and the …
Heterogeneous catalysts are especially appealing because of their high stability and the …
Spin state energetics in first-row transition metal complexes: Contribution of (3s3p) correlation and its description by second-order perturbation theory
This paper presents an in-depth study of the performance of multiconfigurational second-
order perturbation theory (CASPT2, NEVPT2) in describing spin state energetics in first-row …
order perturbation theory (CASPT2, NEVPT2) in describing spin state energetics in first-row …
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 …
Ultrafast spectroscopy of photoactive molecular systems from first principles: Where we stand today and where we are going
Computational spectroscopy is becoming a mandatory tool for the interpretation of the
complex, and often congested, spectral maps delivered by modern non-linear multi-pulse …
complex, and often congested, spectral maps delivered by modern non-linear multi-pulse …