@article {2591,
title = {An evaluation of exchange-correlation functionals for the calculations of the ionization energies for atoms and molecules},
journal = {Journal of Electron Spectroscopy and Related Phenomena},
volume = {171},
number = {1-3},
year = {2009},
note = {ISI Document Delivery No.: 452BQTimes Cited: 6Cited Reference Count: 82Segala, Maximiliano Chong, Delano P.},
month = {Apr},
pages = {18-23},
type = {Article},
abstract = {In this paper, ionization energies of gas-phase atoms and molecules are calculated by energy-difference method and by approximate transition-state models with density functional theory (DFT). To determine the best functionals for ionization energies, we first study the H to Ar atoms. An approximation is used in which the electron density is first obtained from Kohn-Sham computations with an exchange-correlation potential V-xc known as statistical average of orbital potentials (SAOP), after which the energy is computed from that density with 59 different exchange-correlation energy functionals E-xc. For the 18 atoms, the best E-xc functional providing an average absolute deviation (AAD) of only 0.110 eV is one known as the Krieger-Chen-lafrate-Savin functional modified by Krieger, Chen, Iafrate, and Kurth, if one uses the spin-polarized spherical atom description. On the other hand, if one imposes the condition of integer-electrons, the best functional is the Becke 1997 functional modified by Wilson, Bradley, and Tozer, with an AAD of 0.107 eV, while several other functionals perform almost as well. For molecules, we can achieve an accuracy of AAD = 0.21 eV for valence VIPs of nonperhalo molecules with Delta E(V-xc = SAOP;PBEO) using integer-electron description. For perhalo molecules our best approach is Delta E(V-xc from either E-xc or SAOP;mPW1PW) with full symmetry to obtain an AAD = 0.24 eV. (c) 2009 Elsevier B.V. All rights reserved.},
keywords = {ADJUSTABLE-PARAMETERS, ASYMPTOTIC-BEHAVIOR, DFT, Energy-difference method, EXCITATION-ENERGIES, GENERALIZED GRADIENT APPROXIMATION, HE(II) PHOTOELECTRON-SPECTRA, Integer-electron, Ionization energy, models, ORBITAL MODEL POTENTIALS, ORGANIC-MOLECULES, PHOTO-ELECTRON SPECTRA, Slater-type orbitals, Spin-polarized spherical atom, STATISTICAL AVERAGE, TRANSITION-STATE},
isbn = {0368-2048},
url = {://000266515000002},
author = {Segala, M. and Chong, D. P.}
}
@article {1082,
title = {Density functional calculation of K-shell spectra of small molecules},
journal = {Journal of Electron Spectroscopy and Related Phenomena},
volume = {148},
number = {2},
year = {2005},
note = {ISI Document Delivery No.: 945UITimes Cited: 10Cited Reference Count: 44},
month = {Aug},
pages = {115-121},
type = {Article},
abstract = {Both Delta E-KS and time-dependent density functional theory (TD-DFT) methods, with approximations for the singlet-triplet splitting and for the relativistic corrections, were tested for the calculation of K-shell spectra of Ne, HF, H2O, NH3, CH4, and CO. Results from several exchange-correlation functionals as well as diffuse basis sets were compared with available experimental data. Excellent core excitation and core-electron ionization energies for Ne, HF, H2O, NH3, CH4, and CO can be obtained from Delta E with Perdew-Wang 1986 exchange and Perdew-Wang 1991 correlation functionals; and reasonable intensities for singlet excitations, from TD-DFT with exchange-correlation potential known as statistical average of orbital potentials. The dependence of the quality of Delta E on basis set is as expected: excitations to higher Rydberg levels requiring more diffuse functions. However, the oscillator strength seems to be more sensitive to the quality of the basis set. Suggestions are made for extending the procedure to larger systems. (c) 2005 Elsevier B.V. All rights reserved.},
keywords = {ACCURATE, CO, core-electron binding energies, DFT, diffuse STO functions, EDGE, ELECTRON BINDING-ENERGIES, EXCITATION, EXCITED-STATES, GAS-PHASE, inner-shell excitation spectra, intensities, NEON, OSCILLATOR-STRENGTHS, relative, Rydberg levels, Slater-type orbitals, SPECTROSCOPY, time-dependent DFT},
isbn = {0368-2048},
url = {://000230527300007},
author = {Chong, D. P.}
}
@article {817,
title = {Even-tempered slater-type orbitals revisited: From hydrogen to krypton},
journal = {Journal of Computational Chemistry},
volume = {25},
number = {8},
year = {2004},
note = {ISI Document Delivery No.: 814YZTimes Cited: 42Cited Reference Count: 11},
month = {Jun},
pages = {1030-1036},
type = {Article},
abstract = {Even-tempered Slater-type orbital basis sets were developed in 1973, based on total atomic energy optimization. Here, we revisit ET STOs and propose new sets based on past experience and recent computational studies. From preliminary atomic and molecular tests, these sets are shown to be very well balanced and to perform, at lower cost, almost as well as a very large (close to complete) basis set. (C) 2004 Wiley Periodicals, Inc.},
keywords = {basis sets, BASIS-SETS, even-tempered, MOLECULAR CALCULATIONS, Slater-type orbitals, STO},
isbn = {0192-8651},
url = {://000221011300003},
author = {Chong, D. P. and Van Lenthe, E. and Van Gisbergen, S. and Baerends, E. J.}
}