DOAJ Open Access 2020

MEASURES OF THE BASIS EFFICIENCY IN THE INTERNAL ROTATION PROBLEM

A.N. Belov V.V. Turovtsev Yu.D. Orlov

Abstrak

Definition of the variational limit for the Schrodinger torsion equation solution was considered. Energies of levels and transitions at the variational limits were calculated for different basis sets. With many modeling potentials it was shown that the quantity of reliable calculated levels linearly depends on the number of the basis functions. This number (the number of the maximum reliable state) was recommended as a measure of the basis efficiency. The slope of the straight line for the planar wave basis dependence is approximately equal to 1,03.

Topik & Kata Kunci

Physical and theoretical chemistry

Penulis (3)

A.N. Belov

V.V. Turovtsev

Yu.D. Orlov

Format Sitasi

APA MLA BibTeX

Belov, A., Turovtsev, V., Orlov, Y. (2020). MEASURES OF THE BASIS EFFICIENCY IN THE INTERNAL ROTATION PROBLEM. https://doi.org/10.26456/pcascnn/2020.12.338

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Informasi Jurnal

Tahun Terbit: 2020
Sumber Database: DOAJ
DOI: 10.26456/pcascnn/2020.12.338
Akses: Open Access ✓