Dirac-Fock discrete-basis calculations on the beryllium atom
|
journal
|
October 1983 |
Simulating Magnetic Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory in Gauge Including Atomic Orbitals
|
journal
|
October 2019 |
Kinetic balance in contracted basis sets for relativistic calculations
|
journal
|
January 1991 |
P y SCF: the Python-based simulations of chemistry framework : The PySCF program
- Sun, Qiming; Berkelbach, Timothy C.; Blunt, Nick S.
-
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 1
https://doi.org/10.1002/wcms.1340
|
journal
|
September 2017 |
Quaternion symmetry in relativistic molecular calculations: The Dirac–Hartree–Fock method
|
journal
|
October 1999 |
A highly efficient algorithm for electron repulsion integrals over relativistic four-component Gaussian-type spinors
|
journal
|
June 2002 |
Modeling Magneto‐Photoabsorption Using Time‐Dependent Complex Generalized Hartree‐Fock
|
journal
|
May 2019 |
A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac–Kohn–Sham equation
|
journal
|
March 2008 |
Atomization Enthalpies of the Molecules Cu3, Ag3, and Au3
|
journal
|
August 1980 |
A new computational scheme for the Dirac–Hartree–Fock method employing an efficient integral algorithm
|
journal
|
April 2001 |
Introduction to Relativistic Quantum Chemistry
|
|
January 2007 |
ReSpect: Relativistic spectroscopy DFT program package
|
journal
|
May 2020 |
Rotational analysis of bands of the gaseous Au2 molecule
|
journal
|
January 1967 |
Approximate molecular relativistic Dirac-Coulomb calculations using a simple Coulombic correction
|
journal
|
December 1997 |
Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set
|
|
December 2003 |
Infinite-order quasirelativistic density functional method based on the exact matrix quasirelativistic theory
|
journal
|
July 2006 |
Libcint: An efficient general integral library for Gaussian basis functions
|
journal
|
June 2015 |
Large-scale Dirac–Fock–Breit method using density fitting and 2-spinor basis functions
|
journal
|
May 2013 |
Making four- and two-component relativistic density functional methods fully equivalent based on the idea of “from atoms to molecule”
|
journal
|
September 2007 |
New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF 3
|
journal
|
November 2008 |
Kinetically balanced geometric Gaussian basis sets for relativistic atoms
|
journal
|
August 1990 |
New Relativistic ANO Basis Sets for Transition Metal Atoms
|
journal
|
July 2005 |
Dirac–Fock Atomic Electronic Structure Calculations Using Different Nuclear Charge Distributions
|
journal
|
November 1997 |
Dependence of relativistic effects on electronic configuration in the neutral atoms of d- and f-block elements
|
journal
|
April 2002 |
The bond length of silver dimer
|
journal
|
November 1991 |
A finite-nucleus model for relativistic electronic structure calculations using a Douglas-Kroll-transformed Hamiltonian
|
journal
|
May 1994 |
Relativistic Gaussian basis sets for the elements K - Uuo
|
journal
|
January 2001 |
Clusters of transition-metal atoms
|
journal
|
December 1986 |
Kinetic balance: A partial solution to the problem of variational safety in Dirac calculations
|
journal
|
August 1984 |
An ab Initio Linear Response Method for Computing Magnetic Circular Dichroism Spectra with Nonperturbative Treatment of Magnetic Field
|
journal
|
April 2019 |
Four-component relativistic theory for nuclear magnetic shielding: Magnetically balanced gauge-including atomic orbitals
|
journal
|
December 2009 |
An exact separation of the spin‐free and spin‐dependent terms of the Dirac–Coulomb–Breit Hamiltonian
|
journal
|
February 1994 |
Kinetic balance and variational bounds failure in the solution of the Dirac equation in a finite Gaussian basis set
|
journal
|
November 1990 |
Comparison of restricted, unrestricted, inverse, and dual kinetic balances for four-component relativistic calculations
|
journal
|
January 2011 |
Correlation consistent basis sets for actinides. II. The atoms Ac and Np–Lr
|
journal
|
August 2017 |
The DIRAC code for relativistic molecular calculations
|
journal
|
May 2020 |
Atomization energies and heats of formation of gaseous Au 2 , Tb 2 , TbAu, HoAu, TbAu 2 , and HoAu 2
|
journal
|
December 1974 |
Principles of direct 4-component relativistic SCF: application to caesium auride
|
journal
|
August 1997 |
Ideas of relativistic quantum chemistry
|
journal
|
July 2010 |
Relativistic quantum chemistry: the MOLFDIR program package
|
journal
|
June 1994 |
An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables
|
journal
|
July 2018 |
Relativistic effects in gold chemistry. VI. Coupled cluster calculations for the isoelectronic series AuPt−, Au2, and AuHg+
|
journal
|
May 1999 |
Dirac-Fock self-consistent field method for closed-shell molecules with kinetic balance and finite nuclear size
|
journal
|
March 1991 |
Relativistic Effects in Magnetic Circular Dichroism: Restricted Magnetic Balance and Temperature Dependence
|
journal
|
May 2020 |
The Chronus Quantum software package
|
journal
|
August 2019 |
Generalized Hartree–Fock with Nonperturbative Treatment of Strong Magnetic Fields: Application to Molecular Spin Phase Transitions
|
journal
|
November 2018 |