Relevant bibliographies by topics / Gaussian-Type atomic orbitals

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  1. Journal articles
  2. Dissertations / Theses
  3. Book chapters
  4. Conference papers

Academic literature on the topic 'Gaussian-Type atomic orbitals'

Author: Grafiati
Published: 14 September 2024
Last updated: 31 July 2025

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Journal articles on the topic "Gaussian-Type atomic orbitals"

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Gomes, Andr� Severo Pereira, and Rog�rio Custodio. "Exact Gaussian expansions of Slater-type atomic orbitals." Journal of Computational Chemistry 23, no. 10 (2002): 1007–12. http://dx.doi.org/10.1002/jcc.10090.

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Desmarais, N., G. Dancausse, and S. Fliszár. "A simple quality test for self-consistent-field atomic orbitals." Canadian Journal of Chemistry 71, no. 2 (1993): 175–79. http://dx.doi.org/10.1139/v93-025.

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A quality test is proposed for SCF atomic orbitals, [Formula: see text] approximated as finite linear combinations of suitable basis functions [Formula: see text] The key is in a function, readily derived from the Hartree–Fock equation [Formula: see text] which is identically zero for true Hartree–Fock spin orbitals and not so for approximate orbitals. In this way, our test measures how closely approximate orbital descriptions approach the true Hartree–Fock limit and thus provides a quality ordering of orbital bases with respect to one another and with respect to that limit, in a scale uniquel
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Mohammed, Tawfik Mahmood. "Mathematical modeling of the electronic structure of Titanium dioxide \((TiO_2 )_6\) nanoparticles." University of Aden Journal of Natural and Applied Sciences 24, no. 2 (2022): 519–26. http://dx.doi.org/10.47372/uajnas.2020.n2.a19.

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The calculation of the number of atoms of the given dimensional nanoparticle, composed of different type atoms has been researched in this work. The calculations have been carried out for nanoparticles of titanium dioxide. Theoretical visual models have been configured, and quantum – mechanical calculations have been carried out for \((TiO_2 )_6\) nanoparticle. The calculations for titanium dioxide nanoparticle have been carried out on the basis of Gaussian atomic orbitals. Besides, Gaussian functions have been used as atomic orbitals. The numerical values of unknown coefficients of the linear
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Mitroy, J. "A Hartree - Fock Program for Atomic Structure Calculations." Australian Journal of Physics 52, no. 6 (1999): 973. http://dx.doi.org/10.1071/ph99042.

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The Hartree–Fock equations for a general open shell atom are described. The matrix equations that result when the single particle orbitals are written in terms of a linear combination of analytic basis functions are derived. Attention is paid to the complexities that occur when open shells are present. The specifics of a working FORTRAN program which is available for public use are described. The program has the flexibility to handle either Slater-type orbitals or Gaussian-type orbitals.
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Kuang, Jiyun, and C. D. Lin. "Molecular integrals over spherical Gaussian-type orbitals: I." Journal of Physics B: Atomic, Molecular and Optical Physics 30, no. 11 (1997): 2529–48. http://dx.doi.org/10.1088/0953-4075/30/11/007.

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J.E., Pérez, Cesco J.C., Alturria Lanzardo C.J., et al. "Considering a mixed atomic basis set composed of only 1s STO and 1s GTO in molecular calculations." Chemistry Research Journal 4, no. 1 (2019): 60–66. https://doi.org/10.5281/zenodo.13745087.

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An atomic basis set composed of only 1s orbitals is introduced, for molecular calculations in the Hartree-Fock-LCAO approximation. The 1s Slater Type Orbitals are located at the nuclei and the 1s Gaussian Type Orbitals can be used both in fixed locations and as Floating Orbitals. Surprisingly, despite the simplicity of the orbitals, this basis set provides an accurate description of molecular systems containing atoms with two shells such as oxygen and carbon, used as case studies in this work. From a numerical perspective, the basis set is first optimized for the free atoms and then they
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Dacosta, Herbert F. M., Milan Trsic, and Alfredo M. Simas. "Hydrogen-type orbitals in terms of Gaussian functions." International Journal of Quantum Chemistry 65, no. 2 (1997): 143–50. http://dx.doi.org/10.1002/(sici)1097-461x(1997)65:2<143::aid-qua5>3.0.co;2-w.

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Berlu, Lilian, and Philip Hoggan. "Useful Integrals for Ab-Initio Molecular Quantum Similarity Measurements Using Slater Type Atomic Orbitals." Journal of Theoretical and Computational Chemistry 02, no. 02 (2003): 147–61. http://dx.doi.org/10.1142/s0219633603000513.

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Molecular quantum similarity measurements are based on a quantitative comparison of the one-electron densities of two molecules superposed and aligned to optimize a well-defined similarity function. In most previous work the densities have been related using a Dirac delta leading to the overlap-like quantum similarity function. The densities for the two molecules compared have generally been approximated often with a simple LCAO of s-gaussian functions. In this work, we present a one center two range expansion method for the evaluation of the overlap integrals involved in the overlap-like quan
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Tanaka, Kiyoaki. "X-ray molecular orbital analysis. I. Quantum mechanical and crystallographic framework." Acta Crystallographica Section A Foundations and Advances 74, no. 4 (2018): 345–56. http://dx.doi.org/10.1107/s2053273318005478.

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Molecular orbitals were obtained by X-ray molecular orbital analysis (XMO). The initial molecular orbitals (MOs) of the refinement were calculated by the ab initio self-consistent field (SCF) MO method. Well tempered basis functions were selected since they do not produce cusps at the atomic positions on the residual density maps. X-ray structure factors calculated from the MOs were fitted to observed structure factors by the least-squares method, keeping the orthonormal relationship between MOs. However, the MO coefficients correlate severely with each other, since basis functions are compose
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Raynaud, Christophe, Laurent Maron, Jean-Pierre Daudey, and Franck Jolibois. "Reconsidering Car–Parrinello molecular dynamics using direct propagation of molecular orbitals developed upon Gaussian type atomic orbitals." Phys. Chem. Chem. Phys. 6, no. 17 (2004): 4226–32. http://dx.doi.org/10.1039/b402163k.

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Dissertations / Theses on the topic "Gaussian-Type atomic orbitals"

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Lygatsika, Ioanna-Maria. "Méthodes numériques pour les discrétisations gaussiennes des problèmes en structure électronique." Electronic Thesis or Diss., Sorbonne université, 2024. http://www.theses.fr/2024SORUS149.

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La simulation moléculaire est l'un des outils les plus courants de la chimie moderne. Les calculs réalisés au cours de ces simulations présentent souvent des difficultés, qui conduisent à une réduction de leurs performances lorsque les systèmes simulés sont des larges molécules composées de plusieurs atomes. Cette thèse se focalise sur les limitations liées à l'utilisation de fonctions de base centrées sur les atomes des molécules pour la discrétisation des équations de type Schrödinger, qui est un type de discrétisation très populaire en chimie quantique. Nous adoptons une approche d'analyse
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Zapata, Abellán Felipe. "Electron dynamics induced by single and multiphoton processes in atoms and molecules." Thesis, Sorbonne université, 2019. http://www.theses.fr/2019SORUS431.

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Cette thèse contribue aux développements de méthodes numériques utilisées pour reproduire la dynamique électronique induite par des processus à un et plusieurs photons dans les atomes et molécules. Dans le domaine perturbatif, la photoexcitation et la photoionisation ont été étudiées à l'aide de la théorie de la fonctionnelle de la densité à séparation de portée, dans le but de prendre en compte les effets d'interaction électron-électron. De plus, dans le domaine non-perturbatif, les spectres au-delà du seuil d'ionisation et les spectres de génération d'harmoniques d'ordres élevés ont été simu
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HUANG, KUN-HAO, and 黃坤灝. "Atomic rydberg state calculations using Gaussian type orbitals." Thesis, 1986. http://ndltd.ncl.edu.tw/handle/91555484882408831377.

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Book chapters on the topic "Gaussian-Type atomic orbitals"

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Ammar, Abdallah, Arnaud Leclerc, and Lorenzo Ugo Ancarani. "Multicenter integrals involving complex Gaussian-type functions." In New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes. Elsevier, 2021. http://dx.doi.org/10.1016/bs.aiq.2021.05.006.

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Williamson, A. J., R. Q. Hood, and J. C. Grossman. "Linear-scaling quantum Monte Carlo calculations." In Quantum Monte Carlo. Oxford University PressNew York, NY, 2007. http://dx.doi.org/10.1093/oso/9780195310108.003.00134.

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Abstract This study demonstrates linear scaling with system size in fixednode diffusion QMC calculations with pseudopotentials for carbon fullerenes and for hydrogenated silicon clusters with nearly 1000 valence electrons. The range covered is C20 to C18o and SiH4 to Si211H140, The calculations were carried out with standard pseudopotentials (leaving four electrons per C or Si atom) and Slater Jastrow trial functions with orbitals from LDA density functional calculations. The key elements leading to linear scaling were constructions of sparse determinants and simplification of orbital function
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Ma, A., M. D. Towler, N. D. Drummond, and R. J. Needs. "Scheme for adding electron-nucleus cusps to Gaussian orbitals." In Quantum Monte Carlo. Oxford University PressNew York, NY, 2007. http://dx.doi.org/10.1093/oso/9780195310108.003.00159.

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Abstract The trial wavefunction for importance sampling in a diffusion QMC calculation for an atom or molecule has most often been assembled from a Slater determinant or a sum of determinants multiplied by a Jastrow function. The determinantal part is readily obtained from easy-to-use quantum chemistry programs which make use of Gaussian basis sets. The programs take advantage of the analytic integrals available for Gaussian exponentials, but these functions fail to give a good fit to realistic one-electron orbitals and produce large fluctuations in the local energy near the electron-nucleus c
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Lu, S. I. "The accuracy of diffusion quantum l\fonte Carlo simulations in the determination of molecular equilibrium structures." In Quantum Monte Carlo. Oxford University PressNew York, NY, 2007. http://dx.doi.org/10.1093/oso/9780195310108.003.00154.

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Abstract Results of fixed-node diffusion QMC calculations for 17 small molecules made up of atoms H, C, N, 0, and F were compared in this paper to experimental values for atomization energies, bond lengths, and bond angles, as well as corresponding values from coupled cluster calculations. The QMC calculations were of the Ornstein-Uhlenbeck type,a with trial functions for importance sampling and node locations based on linear combinations of determinants with molecular orbitals composed of floating spherical Gaussian orbitals. Initial geometries were taken from density functional calculations
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Conference papers on the topic "Gaussian-Type atomic orbitals"

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Yükçü, Niyazi. "Atomic Gaussian type orbitals and their Fourier transforms via the Rayleigh expansion." In 9TH INTERNATIONAL PHYSICS CONFERENCE OF THE BALKAN PHYSICAL UNION (BPU-9). AIP Publishing LLC, 2016. http://dx.doi.org/10.1063/1.4944154.

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