Optimized auxiliary basis sets for density fitted post-Hartree–Fock calculations of lanthanide containing molecules-Reference-Cited by-同舟云学术

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Optimized auxiliary basis sets for density fitted post-Hartree–Fock calculations of lanthanide containing molecules

Published:2018-02-22 Issue:12 Volume:116 Page:1523-1538
ISSN:0026-8976
Container-title:Molecular Physics
language:en
Short-container-title:Molecular Physics

Author:

Chmela Jiří¹,Harding Michael E.²

Affiliation:

1. Institut für Physikalische Chemie, Karlsruhe Institute für Technologie (KIT), Fritz-Haber-Weg 2, 76131, Karlsruhe, Germany

2. Institut für Nanotechnologie, Karlsruhe Institut für Technologie (KIT), Hermann-von-Helmholtz-Platz 1, 76344, Eggenstein-Leopoldshafenn, Germany

Funder

Deutsche Forschungsgemeinschaft

Publisher

Informa UK Limited

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics

Link

https://www.tandfonline.com/doi/pdf/10.1080/00268976.2018.1433336

Reference41 articles.

1. Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure

2. Auxiliary basis sets to approximate Coulomb potentials (Chem. Phys. Letters 240 (1995) 283-290)

3. Use of approximate integrals in ab initio theory. An application in MP2 energy calculations

4. Coupled‐cluster theory employing approximate integrals: An approach to avoid the input/output and storage bottlenecks

5. CC2 excitation energy calculations on large molecules using the resolution of the identity approximation

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