Related references
Note: Only part of the references are listed.Relativistic radial electron density functions and natural orbitals from GRASP2018
S. Schiffmann et al.
COMPUTER PHYSICS COMMUNICATIONS (2022)
4-component relativistic Hamiltonian with effective QED potentials for molecular calculations
Ayaki Sunaga et al.
JOURNAL OF CHEMICAL PHYSICS (2022)
Measuring correlated electron motion in atoms with the momentum-balance density
Lucy G. Todd et al.
JOURNAL OF CHEMICAL PHYSICS (2021)
Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors
Bruno Senjean et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
Efficient Four-Component Dirac-Coulomb-Gaunt Hartree-Fock in the Pauli Spinor Representation
Shichao Sun et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
Relativistic aspects of orbital and magnetic anisotropies in the chemical bonding and structure of lanthanide molecules
Eite Tiesinga et al.
NEW JOURNAL OF PHYSICS (2021)
PSI4 1.4: Open-source software for high-throughput quantum chemistry
Daniel G. A. Smith et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
The DIRAC code for relativistic molecular calculations
Trond Saue et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Relativistic short-range exchange energy functionals beyond the local-density approximation
Julien Paquier et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
The Improved Deformed Exponential-type Potential Energy Model for N2, NI, ScI, and RbH Diatomic Molecules
Uduakobong S. Okorie et al.
BULLETIN OF THE KOREAN CHEMICAL SOCIETY (2020)
The Coulomb Hole of the Ne Atom
Mauricio Rodriguez-Mayorga et al.
CHEMISTRYOPEN (2019)
Singling Out Dynamic and Nondynamic Correlation
Mireia Via-Nadal et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)
Electron-Pair Distribution in Chemical Bond Formation
M. Rodriguez-Mayorga et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2018)
Salient signature of van der Waals interactions
Mireia Via-Nadal et al.
PHYSICAL REVIEW A (2017)
The electron-pair density distribution of the 1,3Πu excited states of H2
J. M. Mercero et al.
CANADIAN JOURNAL OF CHEMISTRY (2016)
Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the light elements H-Ar
Kenneth G. Dyall
THEORETICAL CHEMISTRY ACCOUNTS (2016)
New quantum number for the many-electron Dirac-Coulomb Hamiltonian
Stanislav Komorovsky et al.
PHYSICAL REVIEW A (2016)
Relativistic effect of iodine in 13C NMR chemical shifts of iodomethanes from quantum chemical calculations within the framework of the full four-component relativistic Dirac-Coulomb scheme
D. O. Samultsev et al.
RUSSIAN CHEMICAL BULLETIN (2015)
Advances in relativistic molecular quantum mechanics
Wenjian Liu
PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS (2014)
The Douglas-Kroll-Hess Approach
Takahito Nakajima et al.
CHEMICAL REVIEWS (2012)
Distributions of r1.r2 and p1.p2 in Atoms
Joshua W. Hollet et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Relativistic Douglas-Kroll-Hess theory
Markus Reiher
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Relativistic Hamiltonians for Chemistry: A Primer
Trond Saue
CHEMPHYSCHEM (2011)
Electronic spectroscopy of UO22+, NUO+ and NUN: an evaluation of time-dependent density functional theory for actinides
Pawel Tecmer et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Electronic extracule densities
Ajit J. Thakkar et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
Intracule densities in the strong-interaction limit of density functional theory
Paola Gori-Giorgi et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Time-reversal symmetry in general coupled cluster theory
Timo Fleig
PHYSICAL REVIEW A (2008)
Relativistic effects on the topology of the electron density
Georg Eickerling et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Intracule functional models. II. Analytically integrable kernels
Deborah L. Crittenden et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Intracule functional models: I. Angle-corrected correlation kernels
Elise E. Dumont et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
N-representability and variational stability in natural orbital functional theory
JM Herbert et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Interelectronic angle densities of atoms
T Koga
JOURNAL OF CHEMICAL PHYSICS (2002)
The Dirac equation in quantum chemistry: Strategies to overcome the current computational problems
L Visscher
JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)
Calculation of X-ray scattering intensities by means of the coupled cluster singles and doubles model
N Watanabe et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)
Interpretation of molecular intracule and extracule density distributions in terms of valence bond structures: Two-electron systems and processes
X Fradera et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Approximate relativistic electronic structure methods based on the quaternion modified Dirac equation
L Visscher et al.
JOURNAL OF CHEMICAL PHYSICS (2000)