EventsMOL2NET'18, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 4th ed.
Event submissions
Published
with-doi10.3390/mol2net-04-05446
This submission belongs to the session 02. USEDAT-04: USA-Europe Data Analysis Training Program Workshop, Cambridge, UK-Bilbao, Spain-Miami, USA, 2018 of the event MOL2NET'18, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 4th ed.
Published date
16 Jul, 2018
Citation
Cesar Turczyn Campos, Amanda Ziviani de Oliveira, Francisco Elias Jorge, Igor Badke Ferreira, Paulo Arnaldo Fantin, Lucas Sousa Carvalho Martins, Gaussian basis set of triple zeta quality for atoms Fr through Lr: Application in DFT calculations of molecular properties, in Proceedings of MOL2NET'18, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 4th ed., 15 January 2018–20 January 2019, MDPI: Basel, Switzerland, doi: 10.3390/mol2net-04-05446
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Gaussian basis set of triple zeta quality for atoms Fr through Lr: Application in DFT calculations of molecular properties

Amanda Ziviani de Oliveira 1
Cesar Turczyn Campos 1
Igor Badke Ferreira 1
Francisco Elias Jorge 1
Lucas Sousa Carvalho Martins 1
Paulo Arnaldo Fantin 1
1. Federal University of Espírito Santo, Vitória, ES, Brazil
Abstract

Segmented all-electron basis sets of valence triple zeta qualities plus polarization functions for the elements Fr to Lr are generated using non-relativistic and Douglas-Kroll-Hess (DKH) Hamiltonians. The sets are augmented with diffuse functions with the purpose to describe appropriately the electrons far from the nuclei. At the DKH-B3LYP level, bond lengths and dissociation energies of a sample of diatomics are calculated for Fr, Ra and Ac. For the actinide monoxides, bond distances and dissociation energies are calculated with the B3LYP/ TZP-DKH procedure. Comparison with theoretical and experimental data available in the literature is carried out. It is verified that despite the small sizes of the basis sets, they are yet reliable.

Keywords
All-electron triple zeta basis sets
Non-relativistic and relativistic basis sets
B3LYP hybrid functional
Molecular property calculations
Poster
gaussian-basis-set.pdf
gaussian-basis-set.pdf
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