Consistent gaussian basis sets of double‐ and triple‐zeta valence with polarization quality of the fifth period for solid‐state calculations

Journal of Computational Chemistry - Tập 39 Số 19 - Trang 1285-1290 - 2018
Joachim Laun1, Daniel Vilela Oliveira1, Thomas Bredow1
1Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, University of Bonn, Beringstr. 4, Bonn D‐53115, Germany

Tóm tắt

Consistent basis sets of double‐ and triple‐zeta valence with polarization quality for the fifth period have been derived for periodic quantum‐chemical solid‐state calculations with the crystalline‐orbital program CRYSTAL. They are an extension of the pob‐TZVP basis sets, and are based on the full‐relativistic effective core potentials (ECPs) of the Stuttgart/Cologne group and on the def2‐SVP and def2‐TZVP valence basis of the Ahlrichs group. We optimized orbital exponents and contraction coefficients to supply robust and stable self‐consistent field (SCF) convergence for a wide range of different compounds. The computed crystal structures are compared to those obtained with standard basis sets available from the CRYSTAL basis set database. For the applied hybrid density functional PW1PW, the average deviations of calculated lattice constants from experimental references are smaller with pob‐DZVP and pob‐TZVP than with standard basis sets. © 2018 Wiley Periodicals, Inc.

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Journal of Computational Chemistry

Tập 39 Số 19

1285-1290

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