Roothaan-Hartree-Fock-Slater atomic wave functions

Snijders, J.G.; Vernooijs, P.; Baerends, Evert Jan

doi:10.1016/0092-640x(81)90004-8

Cited by 810 publications

(455 citation statements)

References 2 publications

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“…All calculations were performed using the Amsterdam density functional (ADF) program developed by Baerends et al [27][28][29][30][31][32][33][34][35][36][37][38], and the QUantum-regions Interconnected by Local Descriptions (QUILD) program by Swart and Bickelhaupt [39,40]. The QUILD program is a wrapper around ADF (and other programs) and is used for its superior geometry optimizer which is based on adapted delocalized coordinates [39].…”

Section: Methodsmentioning

confidence: 99%

“…The MOs were expanded in a large uncontracted set of Slater type orbitals (STOs) containing diffuse functions: TZ2P (no Gaussian functions are involved) [36]. The basis set is of triple-f quality for all atoms and has been augmented with two sets of polarization functions, i.e., 3d and 4f on C, N, O and 2p, 3d on H. The 1s core shells of carbon, nitrogen and oxygen were treated by the frozen-core approximation [30].…”

Section: Methodsmentioning

confidence: 99%

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Adenine versus guanine quartets in aqueous solution: dispersion-corrected DFT study on the differences in π-stacking and hydrogen-bonding behavior

et al. 2009

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We have investigated the performance of the dispersion-corrected density functionals (BLYP-D, BP86-D and PBE-D) and the widely used B3LYP functional for describing the hydrogen bonds and the stacking interactions in DNA base dimers. For the gas-phase situation, the bonding energies have been compared to the best ab initio results available in the literature. All dispersion-corrected functionals reproduce well the ab initio results, whereas B3LYP fails completely for the stacked systems. The use of the proper functional leads us to find minima for the adenine quartets, which are energetically and structurally very different from the C 4h structures, and might explain why adenine has to be sandwiched between guanine quartets to form planar adenine quartets.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Adenine versus guanine quartets in aqueous solution: dispersion-corrected DFT study on the differences in π-stacking and hydrogen-bonding behavior

et al. 2009

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“…[44][45][46][47][48] Its characteristics include the use of Slater type orbitals, the possibility to use a frozen core approximation, the use of fit functions ͑also called auxiliary basis functions͒ for the density and an accurate numerical integration scheme. 46,47 The basis sets we use for our calculations are at least as extensive as those we used previously.…”

Section: A Description Of the Program And Details Of The Calculationsmentioning

confidence: 99%

Improved density functional theory results for frequency-dependent polarizabilities, by the use of an exchange-correlation potential with correct asymptotic behavior

Gisbergen

Osinga

Gritsenko

et al. 1996

The Journal of Chemical Physics

195

111

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The exchange-correlation potentials v xc which are currently fashionable in density functional theory ͑DFT͒, such as those obtained from the local density approximation ͑LDA͒ or generalized gradient approximations ͑GGAs͒, all suffer from incorrect asymptotic behavior. In atomic calculations, this leads to substantial overestimations of both the static polarizability and the frequency dependence of this property. In the present paper, it is shown that the errors in atomic static dipole and quadrupole polarizabilities are reduced by almost an order of magnitude, if a recently proposed model potential with correct Coulombic long-range behavior is used. The frequency dependence is improved similarly. The model potential also removes the overestimation in molecular polarizabilities, leading to slight improvements for average molecular polarizabilities and their frequency dependence. For the polarizability anisotropy we find that the model potential results do not improve over the LDA and GGA results. Our method for calculating frequency-dependent molecular response properties within time-dependent DFT, which we described in more detail elsewhere, is summarized.

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“…All calculations were performed using the Amsterdam Density Functional (ADF) program developed by Baerends and others [36][37][38][39][40][41][42][43][44][45][46][47][48][49][50][51][52] and QUILD, an adapted version of ADF, developed by Swart and Bickelhaupt.…”

Section: General Proceduresmentioning

confidence: 99%

“…[44] The basis set is of triple-z quality for all atoms and has been augmented with two sets of polarization functions, i.e. 3d and 4f on C, N, O, S and 2p and 3d on H. The 1s core shell of carbon, nitrogen, and oxygen and the 2p core shell of sulfur were treated by the frozen-core approximation.…”

Section: General Proceduresmentioning

confidence: 99%

Watson-crick base pairs with thiocarbonyl groups: How sulfur changes the hydrogen bonds in DNA

2008

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Abstract:We have theoretically analyzed mimics of Watson-Crick AT and GC base pairs in which N-H•••O hydrogen bonds are replaced by N-H•••S, using the generalized gradient approximation (GGA) of density functional theory at BP86/TZ2P level. The general effect of the above substitutions is an elongation and a slight weakening of the hydrogen bonds that hold together the base pairs. However, the precise effects depend on how many, and in particular, on which hydrogen bonds AT and GC are substituted.. Another purpose of this work is to clarify the relative importance of electrostatic attraction versus orbital interaction in the hydrogen bonds involved in the mimics, using a quantitative bond energy decomposition scheme. At variance with widespread believe, the orbital interaction component in these hydrogen bonds is found to contribute more than 40% of the attractive interactions and is thus of the same order of magnitude as the electrostatic component, which provides the remaining attraction.© Versita Warsaw and Springer-Verlag Berlin Heidelberg.

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Roothaan-Hartree-Fock-Slater atomic wave functions

Cited by 810 publications

References 2 publications

Adenine versus guanine quartets in aqueous solution: dispersion-corrected DFT study on the differences in π-stacking and hydrogen-bonding behavior

Adenine versus guanine quartets in aqueous solution: dispersion-corrected DFT study on the differences in π-stacking and hydrogen-bonding behavior

Improved density functional theory results for frequency-dependent polarizabilities, by the use of an exchange-correlation potential with correct asymptotic behavior

Watson-crick base pairs with thiocarbonyl groups: How sulfur changes the hydrogen bonds in DNA

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