Note on the generation of Gaussian bases for pseudopotential calculations

Bettega, M. H. F.; Natalense, Alexandra P. P.; Lima, Marco A. P.; Ferreira, L. G.

doi:10.1002/(sici)1097-461x(1996)60:4<821::aid-qua4>3.0.co;2-z

Cited by 109 publications

(56 citation statements)

References 28 publications

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“…The Cartesian Gaussians functions are generated from atomic pseudo-wave-functions using a variational method, as described in reference [51]. This method employs a functional based on the Poisson equation, and provides Cartesian Gaussian functions which are obtained from the numerical atomic radial pseudo-wavefunctions.…”

Section: Pseudopotential Implementation In the Smc Methodsmentioning

confidence: 99%

Recent advances in the application of the Schwinger multichannel method with pseudopotentials to electron-molecule collisions

et al. 2015

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Abstract. The Schwinger multichannel method [K. V. McKoy, Phys. Rev. A 30, 1734 (1984)], which is based on the Schwinger variational principle for the scattering amplitude [J. Schwinger, Phys. Rev. 72, 742 (1947)], was designed to account for exchange, polarization and electronically multichannel coupling effects in the low-energy region of electron scattering from molecules with arbitrary geometry. The applications of the method became more ambitious with the availability of computer power combined with parallel processing, use of norm-conserving pseudopotentials and improvement of the description of target excited states (minimal orbital basis for single configuration interaction). The most recent applications involving 33 and 45 electronically open channels for phenol and ethylene molecules, represent good examples of the present status of the method. In this colloquium, we review the strategy and point out new directions to apply the method in its full extension.

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Section: Pseudopotential Implementation In the Smc Methodsmentioning

confidence: 99%

Recent advances in the application of the Schwinger multichannel method with pseudopotentials to electron-molecule collisions

et al. 2015

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“…The ground state of chlorobenzene was described at the Hartree-Fock (HF) level, where the core electrons of C and Cl atoms were described employing the norm-conserving pseudopotentials of Bachelet, Hamann, and Schlüter 30 and the valence target electrons were represented by Cartesian Gaussian functions which were generated according to Ref. 33 and were given elsewhere. 10,25 The d-type orbitals were considered as having five components to avoid linear dependency in the basis set.…”

Section: A the Schwinger Multichannel Methods Implemented With Pseudomentioning

confidence: 99%

Theoretical and experimental study on electron interactions with chlorobenzene: Shape resonances and differential cross sections

Barbosa

Varella

Sanchez

et al. 2016

The Journal of Chemical Physics

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Absolute cross sections for electronic excitation of pyrimidine by electron impact J. Chem. Phys. 144, 024302 (2016) In this work, we report theoretical and experimental cross sections for elastic scattering of electrons by chlorobenzene (ClB). The theoretical integral and differential cross sections (DCSs) were obtained with the Schwinger multichannel method implemented with pseudopotentials (SMCPP) and the independent atom method with screening corrected additivity rule (IAM-SCAR). The calculations with the SMCPP method were done in the static-exchange (SE) approximation, for energies above 12 eV, and in the static-exchange plus polarization approximation, for energies up to 12 eV. The calculations with the IAM-SCAR method covered energies up to 500 eV. The experimental differential cross sections were obtained in the high resolution electron energy loss spectrometer VG-SEELS 400, in Lisbon, for electron energies from 8.0 eV to 50 eV and angular range from 7 • to 110 • . From the present theoretical integral cross section (ICS) we discuss the low-energy shape-resonances present in chlorobenzene and compare our computed resonance spectra with available electron transmission spectroscopy data present in the literature. Since there is no other work in the literature reporting differential cross sections for this molecule, we compare our theoretical and experimental DCSs with experimental data available for the parent molecule benzene. Published by AIP Publishing. [http://dx

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“…The calculated value for the dipole moment is 1.26 D. In the scattering calculations we employed the pseudopotentials of Bachelet et al [21] to replace the core electrons of the carbon and the nitrogen atoms. We used a basis set with five s-type, five p-type, and two d-type functions [22] generated according to [23]. For the hydrogens we used the 4s/3s basis set of Dunning [24] augmented with one p-type function with exponent 0.75.…”

Section: Theoreticalmentioning

confidence: 99%

Low-energy elastic electron scattering from isobutanol and related alkyl amines

et al. 2014

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Normalized experimental differential and integral cross sections for vibrationally elastic scattering of low-energy electrons from isobutanol (C 4 H 9 OH) are presented. The differential cross sections are measured at incident energies from 1 to 100 eV and scattering angles from 5• to 130• . These cross sections are compared to earlier experimental and theoretical results for isobutanol and n-butanol, as well as to results for smaller alcohols and for alkanes. Further comparisons are made with calculated cross sections for isobutylamine (C 4 H 9 NH 2 ) and for smaller amines, including ethylamine (C 2 H 5 NH 2 ), dimethylamine (CH 3 NHCH 3 ), the two C 3 H 7 NH 2 isomers n-propylamine and isopropylamine, and ethylene diamine (NH 2 C 2 H 4 NH 2 ). The calculated cross sections are obtained using the Schwinger multichannel method. The comparisons illuminate the role of molecular structure in determining the angular distribution of resonantly scattered electrons.

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Note on the generation of Gaussian bases for pseudopotential calculations

Cited by 109 publications

References 28 publications

Recent advances in the application of the Schwinger multichannel method with pseudopotentials to electron-molecule collisions

Recent advances in the application of the Schwinger multichannel method with pseudopotentials to electron-molecule collisions

Theoretical and experimental study on electron interactions with chlorobenzene: Shape resonances and differential cross sections

Low-energy elastic electron scattering from isobutanol and related alkyl amines

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