Multireference nature of chemistry: The coupled-cluster view
Multireference Nature of Chemistry: The Coupled-Cluster View | Chemical Reviews ACS ACS
Publications C&EN CAS Find my institution Log In Chemical Reviews ACS Publications. Most …
Publications C&EN CAS Find my institution Log In Chemical Reviews ACS Publications. Most …
Frozen-density embedding strategy for multilevel simulations of electronic structure
Modeling properties of chemical species and chemical reactions requires usually the
quantum-mechanical level of description. Approximated methods to solve the electronic …
quantum-mechanical level of description. Approximated methods to solve the electronic …
[BOOK][B] Introduction to relativistic quantum chemistry
KG Dyall, K Fægri - 2007 - books.google.com
This book provides an introduction to the essentials of relativistic effects in quantum
chemistry, and a reference work that collects all the major developments in this field. It is …
chemistry, and a reference work that collects all the major developments in this field. It is …
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 …
An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation
The authors report the implementation of a simple one-step method for obtaining an infinite-
order two-component (IOTC) relativistic Hamiltonian using matrix algebra. They apply the …
order two-component (IOTC) relativistic Hamiltonian using matrix algebra. They apply the …
Spin-orbit coupling in molecules: Chemistry beyond the adiabatic approximation
DG Fedorov, S Koseki, MW Schmidt… - … Reviews in Physical …, 2003 - Taylor & Francis
An extensive introduction to spin-orbit coupling (SOC) is presented, starting from a
discussion of the phenomenological operators and general chemical importance of SOC to …
discussion of the phenomenological operators and general chemical importance of SOC to …
Laser-cooled RaF as a promising candidate to measure molecular parity violation
The parameter W a, which characterizes nuclear-spin-dependent parity violation (PV) in the
molecular spin-rotational Hamiltonian, was computed with a quasirelativistic Hartree-Fock …
molecular spin-rotational Hamiltonian, was computed with a quasirelativistic Hartree-Fock …
Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods
The development of relativistic coupled‐cluster (CC) and equation‐of‐motion coupled‐
cluster (EOM‐CC) methods is reviewed. An emphasis is placed on recent efforts to improve …
cluster (EOM‐CC) methods is reviewed. An emphasis is placed on recent efforts to improve …
The molecular mean-field approach for correlated relativistic calculations
A new approach for relativistic correlated electron structure calculations is proposed by
which a transformation to a two-spinor basis is carried out after solving the four-component …
which a transformation to a two-spinor basis is carried out after solving the four-component …
[HTML][HTML] Correlation consistent basis sets for actinides. I. The Th and U atoms
KA Peterson - The Journal of chemical physics, 2015 - pubs.aip.org
New correlation consistent basis sets based on both pseudopotential (PP) and all-electron
Douglas-Kroll-Hess (DKH) Hamiltonians have been developed from double-to quadruple …
Douglas-Kroll-Hess (DKH) Hamiltonians have been developed from double-to quadruple …