[HTML][HTML] Recent developments in the PySCF program package
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 …
principles simulations of molecules and solids as well as accelerates the development of …
Relativistic heavy-neighbor-atom effects on NMR shifts: Concepts and trends across the periodic table
J Vı́cha, J Novotny, S Komorovsky, M Straka… - Chemical …, 2020 - ACS Publications
Chemical shifts present crucial information about an NMR spectrum. They show the
influence of the chemical environment on the nuclei being probed. Relativistic effects …
influence of the chemical environment on the nuclei being probed. Relativistic effects …
[BOOK][B] Relativistic quantum chemistry: the fundamental theory of molecular science
M Reiher, A Wolf - 2015 - books.google.com
Einstein proposed his theory of special relativity in 1905. For a long time it was believed that
this theory has no significant impact on chemistry. This view changed in the 1970s when it …
this theory has no significant impact on chemistry. This view changed in the 1970s when it …
The DIRAC code for relativistic molecular calculations
DIRAC is a freely distributed general-purpose program system for one-, two-, and four-
component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham …
component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham …
The quantum-chemical calculation of NMR indirect spin–spin coupling constants
We present here a review of currently available methods for the calculation of indirect
nuclear spin–spin coupling constants, discussing some of the questions and difficulties …
nuclear spin–spin coupling constants, discussing some of the questions and difficulties …
Theory and computation of nuclear magnetic resonance parameters
J Vaara - Physical Chemistry Chemical Physics, 2007 - pubs.rsc.org
The art of quantum chemical electronic structure calculation has over the last 15 years
reached a point where systematic computational studies of magnetic response properties …
reached a point where systematic computational studies of magnetic response properties …
Reducing Exact Two-Component Theory for NMR Couplings to a One-Component Approach: Efficiency and Accuracy
YJ Franzke - Journal of Chemical Theory and Computation, 2023 - ACS Publications
The self-consistent and complex spin–orbit exact two-component (X2C) formalism for NMR
spin–spin coupling constants [J. Chem. Theory Comput. 17, 2021, 3874− 3994] is reduced …
spin–spin coupling constants [J. Chem. Theory Comput. 17, 2021, 3874− 3994] is reduced …
Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. I. Formalism and scalar relativistic results for heavy metal …
J Autschbach, T Ziegler - The Journal of Chemical Physics, 2000 - pubs.aip.org
We present a relativistic formulation of the spin–spin coupling hyperfine terms based on the
two component zeroth-order regular approximate Hamiltonian. The scalar relativistic parts of …
two component zeroth-order regular approximate Hamiltonian. The scalar relativistic parts of …
NMR Indirect Spin–Spin Coupling Constants in a Modern Quasi-Relativistic Density Functional Framework
YJ Franzke, F Mack, F Weigend - Journal of Chemical Theory and …, 2021 - ACS Publications
A quasi-relativistic implementation of NMR indirect spin–spin coupling constants is
presented. The exact two-component (X2C) Hamiltonian and its diagonal local …
presented. The exact two-component (X2C) Hamiltonian and its diagonal local …
Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-accelerated Computer …
We present the development and implementation of relativistic coupled cluster linear
response theory (CC-LR), which allows the determination of molecular properties arising …
response theory (CC-LR), which allows the determination of molecular properties arising …