[HTML][HTML] Recent developments in the PySCF program package

Q Sun, X Zhang, S Banerjee, P Bao, M Barbry… - The Journal of …, 2020 - pubs.aip.org
P y SCF is a Python-based general-purpose electronic structure platform that supports first-
principles simulations of molecules and solids as well as accelerates the development of …

Relativistic calculations of magnetic resonance parameters: background and some recent developments

J Autschbach - … Transactions of the Royal Society A …, 2014 - royalsocietypublishing.org
This article outlines some basic concepts of relativistic quantum chemistry and recent
developments of relativistic methods for the calculation of the molecular properties that …

[KNJIGA][B] Introduction to computational chemistry

F Jensen - 2017 - books.google.com
Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of
the fundamental principles underlying different computational methods. Fully revised and …

Perspective: relativistic effects

J Autschbach - The Journal of chemical physics, 2012 - pubs.aip.org
This perspective article discusses some broadly-known and some less broadly-known
consequences of Einstein's special relativity in quantum chemistry, and provides a brief …

ReSpect: Relativistic spectroscopy DFT program package

M Repisky, S Komorovsky, M Kadek… - The Journal of …, 2020 - pubs.aip.org
With the increasing interest in compounds containing heavier elements, the experimental
and theoretical community requires computationally efficient approaches capable of …

Challenges in Multireference Perturbation Theory for the Calculations of the g-Tensor of First-Row Transition-Metal Complexes

SK Singh, M Atanasov, F Neese - Journal of Chemical Theory and …, 2018 - ACS Publications
In this article, we have studied 34 S= 1/2 complexes of first-row transition-metal complexes
in d1, d5, d7, and d9 configurations in an attempt to determine the intrinsic accuracy of the …

Relativistic Four-Component DFT Calculations of 1H NMR Chemical Shifts in Transition-Metal Hydride Complexes: Unusual High-Field Shifts Beyond the …

P Hrobárik, V Hrobáriková, F Meier… - The Journal of …, 2011 - ACS Publications
State-of-the-art relativistic four-component DFT-GIAO-based calculations of 1H NMR
chemical shifts of a series of 3d, 4d, and 5d transition-metal hydrides have revealed …

Magnetic Properties and Electronic Structure of Neptunyl (VI) Complexes: Wavefunctions, Orbitals, and Crystal‐Field Models

F Gendron, D Páez‐Hernández… - … A European Journal, 2014 - Wiley Online Library
The electronic structure and magnetic properties of neptunyl (VI), NpO22+, and two neptunyl
complexes,[NpO2 (NO3) 3]− and [NpO2Cl4] 2−, were studied with a combination of …

Relativistic linear response in quantum-electrodynamical density functional theory

L Konecny, VP Kosheleva, H Appel… - arxiv preprint arxiv …, 2024 - arxiv.org
We present the theoretical derivation and numerical implementation of the linear response
equations for relativistic quantum electrodynamical density functional theory (QEDFT). In …

Four-Component Relativistic Density Functional Theory Calculations of EPR g-and Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition …

S Gohr, P Hrobarik, M Repisky… - The Journal of …, 2015 - ACS Publications
The four-component matrix Dirac–Kohn–Sham (mDKS) implementation of EPR g-and
hyperfine A-tensor calculations within a restricted kinetic balance framework in the ReSpect …