@article {1361,
	title = {Density functional theory calculation of electron spectra of formaldehyde},
	journal = {Chemical Physics Letters},
	volume = {418},
	number = {1-3},
	year = {2006},
	note = {ISI Document Delivery No.: 005UMTimes Cited: 12Cited Reference Count: 30},
	month = {Jan},
	pages = {286-291},
	type = {Article},
	abstract = {Both ionization and excitation spectra for outer valence-shell electrons and inner-shell electrons of formaldehyde are calculated with density functional methods. In addition, both resonant and non-resonant X-ray emission spectra are also computed. For all of these calculations, we use four different basis sets: large and efficient sets, with and without diffuse functions. Choice of method for each type of electron spectroscopy is based on past experience. For excitation spectra, especially when the final states are Rydberg-like in nature, basis sets with diffuse functions are recommended. On the other hand, for ionization spectra and X-ray emission spectra, diffuse functions are apparently unnecessary. Available experimental data for formaldehyde enable us to judge the accuracy of the present density functional calculations. The average absolute deviation from experiment is generally about 0.3 eV or better, confirming the adequacy of our choice of method. (c) 2005 Elsevier B.V. All rights reserved.},
	keywords = {EMISSION SPECTRA, EXCITATION-ENERGIES, HYDROGEN, KRYPTON, MOLECULES, ORBITALS, photoabsorption, RAY-ABSORPTION SPECTRA, SLATER-TYPE, VERTICAL IONIZATION-POTENTIALS},
	isbn = {0009-2614},
	url = {<Go to ISI>://000234849500055},
	author = {Chong, D. P. and Takahata, Y.}
}
@article {1386,
	title = {Prediction of spectroscopic constants for diatomic molecules in the ground and excited states using time-dependent density functional theory},
	journal = {Journal of Computational Chemistry},
	volume = {27},
	number = {2},
	year = {2006},
	note = {ISI Document Delivery No.: 999IGTimes Cited: 3Cited Reference Count: 52},
	month = {Jan},
	pages = {163-173},
	type = {Article},
	abstract = {Spectroscopic constants of the ground and next seven low-lying excited states of diatomic molecules CO, N-2, P-2, and ScF were computed using the density functional theory SAOP/ATZP model, in conjunction with time-dependent density functional theory (TD-DFT) and a recently developed Slater type basis set, ATZP. Spectroscopic constants, including the equilibrium distances r(e), harmonic vibrational frequency omega(e), vibrational anharmonicity omega(e)x(e), rotational constant B-e, centrifugal distortion constant D-e, the vibration-rotation interaction constant alpha(e), and the vibrational zero-point energy E-n(0), were generated in an effort to establish a reliable database for electron spectroscopy. By comparison with experimental values and a similar model with an established larger Slater-type basis set, et-QZ3P-xD, it was found that this model provides reliably accurate results at reduced computational costs, for both the ground and excited states of the molecules. The over all errors of all eight lowest lying electronic states of the molecules under study using the effective basis set are r(e)(+/- 4\%), omega(e)(+/- 5\% mostly without exceeding +/- 20\%), omega(e)x(e)(+/- 5\% mostly without exceeding 20\%, much more accurate than a previous study on this constant of +/- 30\%), B-e(+/- 8\%), D-e(+/- 10\%), alpha(e)(+/- 10\%), and E-n(0)(+/- 10\%). The accuracy obtained using the ATZP basis set is very competitive to the larger et-QZ3P-xD basis set in particular in the ground electronic states. The overall errors in r(e), omega(e)x(e) and alpha(e) in the ground states were given by +/- 0.7, +/- 10.1, and +/- 8.4\%, respectively, using the efficient ATZP basis set, which is competitive to the errors of +/- 0.5, +/- 9.2, and +/- 9.1\%, respectively for those constants using the larger et-QZ3P-xD basis set. The latter basis set, however, needs approximately four times of the CPU time on the National Supercomputing Facilities (Australia). Due to the efficiency of the model (TD-DFT, SAOP and ATZP), it will be readily applied to study larger molecular systems. (c) 2005 Wiley Periodicals, Inc.},
	keywords = {Density Function Theroy, diatomic molecules, DIPOLE-MOMENT, ELECTRONIC-STRUCTURE, emission, EXCITATION-ENERGIES, excited, FREQUENCIES, GAUSSIAN-BASIS SETS, ground state, INDUCED POLARIZATION FUNCTIONS, ORBITALS, POTENTIALS, SPECTRA, spectroscopic constants, STATES, SURFACES},
	isbn = {0192-8651},
	url = {<Go to ISI>://000234382400005},
	author = {Falzon, C. T. and Chong, D. P. and Wang, F.}
}
@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 {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.}
}
