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Chemistry with ADF
G Te Velde, FM Bickelhaupt, EJ Baerends, C Fonseca Guerra, ...
Journal of Computational Chemistry 22 (9), 931-967, 2001
103972001
Relativistic regular two‐component Hamiltonians
E Lenthe, EJ Baerends, JG Snijders
The Journal of chemical physics 99 (6), 4597-4610, 1993
5125*1993
Towards an order-N DFT method
C Fonseca Guerra, JG Snijders, G Te Velde, EJ Baerends
Theoretical Chemistry Accounts 99, 391-403, 1998
45841998
Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure
EJ Baerends, DE Ellis, P Ros
Chemical Physics 2 (1), 41-51, 1973
40281973
Relativistic total energy using regular approximations
E van Lenthe, EJ Baerends, JG Snijders
The Journal of chemical physics 101 (11), 9783-9792, 1994
34321994
Optimized Slater‐type basis sets for the elements 1–118
E Van Lenthe, EJ Baerends
Journal of computational chemistry 24 (9), 1142-1156, 2003
27692003
Geometry optimizations in the zero order regular approximation for relativistic effects
E Van Lenthe, A Ehlers, EJ Baerends
The Journal of chemical physics 110 (18), 8943-8953, 1999
26601999
Numerical integration for polyatomic systems
G te Velde, EJ Baerends
Journal of Computational Physics 99 (1), 84-98, 1992
22651992
The zero‐order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules
E Van Lenthe, JG Snijders, EJ Baerends
The Journal of chemical physics 105 (15), 6505-6516, 1996
18241996
Exchange-correlation potential with correct asymptotic behavior
R Van Leeuwen, EJ Baerends
Physical Review A 49 (4), 2421, 1994
17171994
Kohn‐Sham density functional theory: predicting and understanding chemistry
FM Bickelhaupt, EJ Baerends
Reviews in computational chemistry, 1-86, 2000
16862000
On the calculation of multiplet energies by the Hartree-Fock-Slater method
T Ziegler, A Rauk, EJ Baerends
Theoretica chimica acta 43, 261-271, 1977
11651977
Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis
C Fonseca Guerra, JW Handgraaf, EJ Baerends, FM Bickelhaupt
Journal of computational chemistry 25 (2), 189-210, 2004
11502004
Three‐dimensional numerical integration for electronic structure calculations
PM Boerrigter, G Te Velde, JE Baerends
International Journal of Quantum Chemistry 33 (2), 87-113, 1988
9381988
Roothaan-Hartree-Fock-Slater atomic wave functions: single-zeta, double-zeta, and extended Slater-type basis sets for 87Fr-103Lr
JG Snijders, P Vernooijs, EJ Baerends
Atomic Data and Nuclear Data Tables 26 (6), 483-509, 1981
8981981
A quantum chemical view of density functional theory
EJ Baerends, OV Gritsenko
The Journal of Physical Chemistry A 101 (30), 5383-5403, 1997
8781997
Molecular calculations of excitation energies and (hyper) polarizabilities with a statistical average of orbital model exchange-correlation potentials
PRT Schipper, OV Gritsenko, SJA van Gisbergen, EJ Baerends
The Journal of Chemical Physics 112 (3), 1344-1352, 2000
8742000
Implementation of time-dependent density functional response equations
SJA Van Gisbergen, JG Snijders, EJ Baerends
Computer Physics Communications 118 (2-3), 119-138, 1999
7841999
Electronic structure, magnetic properties, ESR, and optical spectra for 2-iron ferredoxin models by LCAO-X. alpha. valence bond theory
L Noodleman, EJ Baerends
Journal of the American Chemical Society 106 (8), 2316-2327, 1984
6381984
Interpretation of the Kohn–Sham orbital energies as approximate vertical ionization potentials
DP Chong, OV Gritsenko, EJ Baerends
The Journal of Chemical Physics 116 (5), 1760-1772, 2002
5942002
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