On the spin separation of algebraic two-component relativistic Hamiltonians
|
journal
|
October 2012 |
A simple scheme for the direct calculation of ionization potentials with coupled-cluster theory that exploits established excitation energy methods
|
journal
|
November 1999 |
Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian
|
journal
|
August 2011 |
Relativistic Hamiltonians for Chemistry: A Primer
|
journal
|
November 2011 |
Calculation of electric-field gradients based on higher-order generalized Douglas–Kroll transformations
|
journal
|
May 2005 |
Spectroscopy of the ground and low-lying excited states of ThO+
|
journal
|
February 2006 |
Relativistic regular two-component Hamiltonians
|
journal
|
February 1996 |
Accurate and efficient treatment of two-electron contributions in quasirelativistic high-order Douglas-Kroll density-functional calculations
|
journal
|
November 2005 |
A new relativistic theory: a relativistic scheme by eliminating small components (RESC)
|
journal
|
March 1999 |
Spin-orbit coupling constants from coupled-cluster response theory
|
journal
|
January 2000 |
Fourth-order relativistic corrections to electrical first-order properties using direct perturbation theory
|
journal
|
May 2011 |
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
|
journal
|
January 1989 |
Introduction to Relativistic Quantum Chemistry
|
|
January 2007 |
Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations
|
journal
|
August 2015 |
An atomic mean-field spin-orbit approach within exact two-component theory for a non-perturbative treatment of spin-orbit coupling
|
journal
|
April 2018 |
An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation
|
journal
|
February 2007 |
Excitation energies with spin-orbit couplings using equation-of-motion coupled-cluster singles and doubles eigenvectors
|
journal
|
October 2017 |
A direct product decomposition approach for symmetry exploitation in many‐body methods. I. Energy calculations
|
journal
|
March 1991 |
The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
|
journal
|
May 1993 |
A mean-field spin-orbit method applicable to correlated wavefunctions
|
journal
|
March 1996 |
One-Step Treatment of Spin–Orbit Coupling and Electron Correlation in Large Active Spaces
|
journal
|
December 2017 |
Two-component methods of relativistic quantum chemistry: from the Douglas–Kroll approximation to the exact two-component formalism
|
journal
|
October 2001 |
The molecular mean-field approach for correlated relativistic calculations
|
journal
|
September 2009 |
New Relativistic ANO Basis Sets for Transition Metal Atoms
|
journal
|
July 2005 |
Exact two-component Hamiltonians revisited
|
journal
|
July 2009 |
Solved and unsolved problems in relativistic quantum chemistry
|
journal
|
February 2012 |
Relativistic Gaussian basis sets for the elements K - Uuo
|
journal
|
January 2001 |
On the efficiency of an effective Hamiltonian in spin-orbit CI calculations
|
journal
|
April 1998 |
Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory
|
journal
|
October 2014 |
The fine-structure splitting of the thallium atomic ground state: LS- versus jj-coupling
|
journal
|
July 1996 |
Perturbative calculation of spin-orbit splittings using the equation-of-motion ionization-potential coupled-cluster ansatz
|
journal
|
November 2008 |
Quasidiabatic states described by coupled-cluster theory
|
journal
|
May 2009 |
Inclusion of mean-field spin–orbit effects based on all-electron two-component spinors: Pilot calculations on atomic and molecular properties
|
journal
|
December 2001 |
Quasirelativistic theory equivalent to fully relativistic theory
|
journal
|
December 2005 |
Interfacing relativistic and nonrelativistic methods. IV. One- and two-electron scalar approximations
|
journal
|
November 2001 |
Perspective: Relativistic effects
|
journal
|
April 2012 |
An exact separation of the spin‐free and spin‐dependent terms of the Dirac–Coulomb–Breit Hamiltonian
|
journal
|
February 1994 |
Perturbative treatment of spin-orbit-coupling within spin-free exact two-component theory using equation-of-motion coupled-cluster methods
|
journal
|
January 2018 |
Correlation consistent basis sets for actinides. I. The Th and U atoms
|
journal
|
February 2015 |
Non-orthogonal spin-adaptation of coupled cluster methods: A new implementation of methods including quadruple excitations
|
journal
|
February 2015 |
On the spin separation of algebraic two-component relativistic Hamiltonians: Molecular properties
|
journal
|
August 2014 |
General framework for calculating spin–orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions
|
journal
|
July 2019 |
Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations
|
journal
|
January 2005 |
A novel discrete variable representation for quantum mechanical reactive scattering via the S ‐matrix Kohn method
|
journal
|
February 1992 |
Equation of motion coupled cluster method for electron attachment
|
journal
|
March 1995 |
Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions
|
journal
|
November 2000 |
Ideas of relativistic quantum chemistry
|
journal
|
July 2010 |
Basis-set convergence of correlated calculations on water
|
journal
|
June 1997 |
Ab initio calculations of the ${} ^2{\bi P}_{{\b 1}\over {\b 2}} \hbox{-}{} ^2{\bi P}_{{\b 3} \over {\b 2}} $ splitting in the thallium atom
- Wahlgren, Ulf; Sjøvoll, Merethe; Fagerli, Hilde
-
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 97, Issue 1-4
https://doi.org/10.1007/s002140050268
|
journal
|
October 1997 |
Communication: An accurate calculation of the S1 C2H2 cis-trans isomerization barrier height
|
journal
|
March 2016 |
Interfacing relativistic and nonrelativistic methods. I. Normalized elimination of the small component in the modified Dirac equation
|
journal
|
June 1997 |
Exact decoupling of the relativistic Fock operator
|
journal
|
January 2012 |