@article {1083,
	title = {Augmenting basis set for time-dependent density functional theory calculation of excitation energies: Slater-type orbitals for hydrogen to krypton},
	journal = {Molecular Physics},
	volume = {103},
	number = {6-8},
	year = {2005},
	note = {ISI Document Delivery No.: 918XQTimes Cited: 23Cited Reference Count: 25},
	month = {Mar-Apr},
	pages = {749-761},
	type = {Article},
	abstract = {Attention is given to the dual nature of the time-dependent density functional theory approach for predicting excitation spectra, namely its theoretical basis in dynamic polarizability and its practical implementation in computer programs as a single configuration interaction. A procedure for generating diffuse functions to be added to standard Slater-type orbital basis sets for H to Kr is proposed and tested on ten close-shell molecules. The database for comparing the performance of standard and augmented basis sets consists of the 15 lowest transitions to valence and Rydberg-like states for each of the molecules. The results of this computational study are very encouraging. The addition of new augmenting functions improves the performance of standard basis sets significantly. For example, the new augmented TZP basis set, about the same size as the standard TZ2P set (and considerably smaller than the large QZ4P set), led to an average absolute deviation of 150 predicted excitation energies of only 0.12 eV from those obtained with the very large basis set called QZ3P-3DIFFUSE, compared to 0.83, 0.79, and 0.19 eV, for the standard TZP, TZ2P, and QZ4P sets, respectively. Similar augmenting functions for Gaussian-type orbital basis sets for H to Kr are also suggested.},
	keywords = {(HYPER)POLARIZABILITIES, BEHAVIOR, EXCHANGE-CORRELATION POTENTIALS, HARTREE-FOCK ORBITALS, INDUCED POLARIZATION FUNCTIONS, LOCAL-DENSITY, POLARIZABILITIES, SHAPE CORRECTIONS, STATES},
	isbn = {0026-8976},
	url = {<Go to ISI>://000228583300003},
	author = {Chong, D. P.}
}
@article {3275,
	title = {COMPLETENESS PROFILES OF ONE-ELECTRON BASIS-SETS},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {73},
	number = {1},
	year = {1995},
	note = {ISI Document Delivery No.: QK176Times Cited: 21Cited Reference Count: 28},
	month = {Jan},
	pages = {79-83},
	type = {Article},
	abstract = {The completeness profile is used to provide a visual assessment of the quality of one-electron basis sets. The approach is illustrated by examples of a number of basis sets for the carbon atom. New insight is gained regarding the superiority of spin density calculations using Chipman{\textquoteright}s basis sets.},
	keywords = {ATOMS, CORRELATED MOLECULAR CALCULATIONS, GAUSSIAN-BASIS SETS, HYPERPOLARIZABILITIES, INFORMATION, LOCAL-DENSITY, MOMENTUM SPACE PROPERTIES, ONE-ELECTRON BASIS SETS, ORBITALS, POLARIZABILITIES, SPIN-DENSITIES, THEORETIC APPRAISAL},
	isbn = {0008-4042},
	url = {<Go to ISI>://A1995QK17600011},
	author = {Chong, D. P.}
}
@article {3274,
	title = {DENSITY-FUNCTIONAL CALCULATION OF CORE-ELECTRON BINDING-ENERGIES OF C, N, O, AND F},
	journal = {Journal of Chemical Physics},
	volume = {103},
	number = {5},
	year = {1995},
	note = {ISI Document Delivery No.: RL767Times Cited: 78Cited Reference Count: 39},
	month = {Aug},
	pages = {1842-1845},
	type = {Article},
	abstract = {The unrestricted generalized transition-state model using B88/P86 functional with Dunning{\textquoteright}s cc-pV5Z basis set, found to be an excellent method of calculating core-electron binding energies (CEBEs), was further applied to many more molecules, some of which contain atoms from the third period. Estimation of relativistic corrections has also been refined. The average absolute deviation of over 50 calculated CEBEs from experiment is 0.30 eV before inclusion of approximate relativistic corrections (C-rel), and 0.23 eV after adding C-rel. Those molecules with observed CEBEs served to confirm our procedure, whereas the other cases provided our prediction of CEBEs. (C) 1995 American Institute of Physics.},
	keywords = {APPROXIMATION, BASIS-SETS, DIPOLE-MOMENTS, EXCHANGE, GASEOUS ATOMS, HARTREE-FOCK, HYPERPOLARIZABILITIES, LOCAL-DENSITY, MOLECULES, POLARIZABILITIES},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1995RL76700013},
	author = {Chong, D. P.}
}
@article {3309,
	title = {ONE-ELECTRON PROPERTIES OF SEVERAL SMALL MOLECULES CALCULATED USING THE LOCAL-DENSITY APPROXIMATION WITHIN DENSITY-FUNCTIONAL THEORY},
	journal = {Journal of Chemical Physics},
	volume = {102},
	number = {8},
	year = {1995},
	note = {ISI Document Delivery No.: QH967Times Cited: 32Cited Reference Count: 54},
	month = {Feb},
	pages = {3312-3321},
	type = {Article},
	keywords = {BASIS-SETS, CORRELATED, DIPOLE MOMENT DERIVATIVES, HARTREE-FOCK LIMIT, HYPERFINE-STRUCTURE, NEON, ORBITALS, POLARIZABILITIES, SPECTROSCOPY, VALENCE, VIBRATIONAL FREQUENCIES, WAVEFUNCTIONS},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1995QH96700033},
	author = {Duffy, P. and Chong, D. P. and Dupuis, M.}
}
@article {2989,
	title = {{LOCAL-DENSITY CALCULATIONS OF STATIC DIELECTRIC-PROPERTIES OF CH4-NCLN},
	journal = {Chemical Physics Letters},
	volume = {217},
	number = {5-6},
	year = {1994},
	note = {ISI Document Delivery No.: MV301Times Cited: 19Cited Reference Count: 36},
	month = {Jan},
	pages = {539-543},
	type = {Article},
	abstract = {{The dipole moments, dipole polarizabilities, and static hyperpolarizabilities of methane and the chloromethanes have been studied at the experimental geometry with the deMon density functional program. Using the local density approximation and large basis sets, we computed the dipole moments of CH4-nCln},
	keywords = {BASIS-SETS, DIPOLE, FUNCTIONAL, HALOGENATED METHANES, HYPERPOLARIZABILITIES, IMPERFECT GASES, METHODS, MOLECULES, MOMENT DERIVATIVES, NONLINEAR OPTICAL-PROPERTIES, POLARIZABILITIES, PRESSURE VIRIAL-COEFFICIENTS},
	isbn = {0009-2614},
	url = {<Go to ISI>://A1994MV30100011},
	author = {Chong, D. P.}
}
@article {2988,
	title = {{LOCAL-DENSITY STUDIES OF DIATOMIC AB MOLECULES, A},
	journal = {Chemical Physics Letters},
	volume = {220},
	number = {1-2},
	year = {1994},
	note = {ISI Document Delivery No.: NC824Times Cited: 37Cited Reference Count: 34},
	month = {Mar},
	pages = {102-108},
	type = {Article},
	abstract = {The spectroscopic constants and charge distribution for the ground states of 36 diatomic molecules containing C to F and Si to Cl atoms have been studied with the deMon density functional program, using the local density approximation and large basis sets. For each species, we computed the energy and dipole moment at 13 or more internuclear separations R. These energies were fitted to polynomials in R - R(e) by least squares, with the value of R(e) determined by iteration. The extracted coefficients were used to compute spectroscopic constants. The average absolute deviations from experiment were found to be 0.0084 angstrom for R(e), 29 cm-1 for omega(e), 1.11 cm-1 for omega(e)x(e), 0.59 x 10(-3) cm-1 for alpha(e), and 1.4 eV for D0. The net charges from Mulliken population analysis and the dipole moments for the heteronuclear diatomic molecules are discussed in relationship to the electronegativities of the elements. The average absolute difference between mu(upsilon=0)calc and mu(upsilon=0)obs is 0.15 D. Unusual charge distributions were found in CF, NF, OF, CCl, NCl, and OCl.},
	keywords = {APPROXIMATION, ELECTRIC-DIPOLE MOMENT, ENERGY, FUNCTIONAL METHODS, intensities, POLARIZABILITIES},
	isbn = {0009-2614},
	url = {<Go to ISI>://A1994NC82400018},
	author = {Chong, D. P.}
}
