Related references
Note: Only part of the references are listed.Fully numerical Hartree-Fock and density functional calculations. I. Atoms
Susi Lehtola
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2019)
Assessment of Initial Guesses for Self-Consistent Field Calculations. Superposition of Atomic Potentials: Simple yet Efficient
Susi Lehtola
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
PYSCF: the Python-based simulations of chemistry framework
Qiming Sun et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
A new Fortran 90 program to compute regular and irregular associated Legendre functions (new version announcement)
Barry I. Schneider et al.
COMPUTER PHYSICS COMMUNICATIONS (2018)
PSI4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
Robert M. Parrish et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
Narbe Mardirossian et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew-Zunger Self-Interaction Corrected Density Functional Theory Calculations
Susi Lehtola et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Effect of Complex-Valued Optimal Orbitals on Atomization Energies with the Perdew-Zunger Self-Interaction Correction to Density Functional Theory
Susi Lehtola et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
DMTDHF: A full dimensional time-dependent Hartree-Fock program for diatomic molecules in strong laser fields
Bin Zhang et al.
COMPUTER PHYSICS COMMUNICATIONS (2015)
Restricted Hartree Fock using complex-valued orbitals: A long-known but neglected tool in electronic structure theory
David W. Small et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Hartree-Fock limit values of multipole moments, polarizabilities, and hyperpolarizabilities for atoms and diatomic molecules
Jacek Kobus
PHYSICAL REVIEW A (2015)
Automatic Algorithms for Completeness-Optimization of Gaussian Basis Sets
Susi Lehtola
JOURNAL OF COMPUTATIONAL CHEMISTRY (2015)
Variational, Self-Consistent Implementation of the Perdew-Zunger Self-Interaction Correction with Complex Optimal Orbitals
Susi Lehtola et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Unifying General and Segmented Contracted Basis Sets. Segmented Polarization Consistent Basis Sets
Frank Jensen
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
omega B97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
Narbe Mardirossian et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
A finite difference Hartree-Fock program for atoms and diatomic molecules
Jacek Kobus
COMPUTER PHYSICS COMMUNICATIONS (2013)
Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence
Jianwei Sun et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Contraction of completeness-optimized basis sets: Application to ground-state electron momentum densities
Susi Lehtola et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Polarization consistent basis sets. VIII. The transition metals Sc-Zn
Frank Jensen
JOURNAL OF CHEMICAL PHYSICS (2013)
Completeness-optimized basis sets: Application to ground-state electron momentum densities
Jussi Lehtola et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
ERKALEuA flexible program package for X-ray properties of atoms and molecules
Jussi Lehtola et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)
Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics
Roberto Peverati et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Constrained active space unrestricted mean-field methods for controlling spin-contamination
Takashi Tsuchimochi et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
Roberto Peverati et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)
Calculation of isotropic Compton profiles with Gaussian basis sets
Jussi Lehtola et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry (vol 103, 026403, 2009)
John P. Perdew et al.
PHYSICAL REVIEW LETTERS (2011)
A new Fortran 90 program to compute regular and irregular associated Legendre functions
Barry I. Schneider et al.
COMPUTER PHYSICS COMMUNICATIONS (2010)
Communication: ROHF theory made simple
Takashi Tsuchimochi et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function
Xiangqian Hu et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Global Hybrid Functionals: A Look at the Engine under the Hood
Gabor I. Csonka et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Application of h-adaptive, high order finite element method to solve radial Schrodinger equation
Zbigniew Romanowski
MOLECULAR PHYSICS (2009)
Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
John P. Perdew et al.
PHYSICAL REVIEW LETTERS (2009)
Hartree-Fock complete basis set limit properties for transition metal diatomics
T. Gavin Williams et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Systematic optimization of long-range corrected hybrid density functionals
Jeng-Da Chai et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
New index functions for storing Gaunt coefficients
Didier Pinchon et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2007)
Systematic Gaussian basis-set limit using completeness-optimized primitive sets. A case for magnetic properties
P Manninen et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Systematically convergent basis sets for transition metals.: I.: All-electron correlation consistent basis sets for the 3d elements Sc-Zn -: art. no. 064107
NB Balabanov et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
On the accuracy of numerical Hartree-Fock energies
F Jensen
THEORETICAL CHEMISTRY ACCOUNTS (2005)
A finite b-spline basis set for accurate diatomic molecule calculations
AN Artemyev et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Polarization consistent basis sets. V. The elements Si-Cl
F Jensen et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
T Yanai et al.
CHEMICAL PHYSICS LETTERS (2004)
Efficient storage scheme for precalculated Wigner 3j, 6j and Gaunt coefficients
J Rasch et al.
SIAM JOURNAL ON SCIENTIFIC COMPUTING (2003)
Polarization consistent basis sets. III. The importance of diffuse functions
F Jensen
JOURNAL OF CHEMICAL PHYSICS (2002)
Polarization consistent basis sets: Principles
F Jensen
JOURNAL OF CHEMICAL PHYSICS (2001)