MEASURES OF THE BASIS EFFICIENCY IN THE INTERNAL ROTATION PROBLEM
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...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
A.N. Belov [verfasserIn] V.V. Turovtsev [verfasserIn] Yu.D. Orlov [verfasserIn] |
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| Format: |
E-Artikel |
|---|---|
| Sprache: |
Russisch |
| Erschienen: |
2020 |
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| Schlagwörter: |
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| Übergeordnetes Werk: |
In: Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов - Tver State University, 2019, (2020), 12, Seite 338-347 |
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| Übergeordnetes Werk: |
year:2020 ; number:12 ; pages:338-347 |
| Links: |
Link aufrufen |
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| DOI / URN: |
10.26456/pcascnn/2020.12.338 |
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DOAJ055659209 |
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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. |
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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. |
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10.26456/pcascnn/2020.12.338 |
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QD450-801 |
| up_date |
2024-07-03T16:16:58.522Z |
| _version_ |
1803575276111659008 |
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7.3998547 |