Abstract
The quality of localized basis sets in molecular calculations is assessed using the total energy as a measure of variational freedom. Basis sets which also include a set of on-site functions obtained from positive ions are found to be far better variationally than those which include virtual (unoccupied) atomic levels: In particular, the inclusion of higher virtual states in the standard LCAO (linear combination of atomic orbitals) basis does not prove convergence. These efficient and accurate basis set results for O2 are in very good agreement with previously published full-potential linearized augmented plane-wave results and LCAO results using off-site functions.
| Original language | English |
|---|---|
| Pages (from-to) | 6509-6511 |
| Number of pages | 3 |
| Journal | Physical Review B |
| Volume | 27 |
| Issue number | 10 |
| DOIs | |
| Publication status | Published - 1983 |
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ASJC Scopus subject areas
- Condensed Matter Physics
Cite this
Total energy assessment of the quality of localized basis sets : O2 molecule. / Delley, B.; Freeman, Arthur J; Weinert, M.; Wimmer, E.
In: Physical Review B, Vol. 27, No. 10, 1983, p. 6509-6511.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Total energy assessment of the quality of localized basis sets
T2 - O2 molecule
AU - Delley, B.
AU - Freeman, Arthur J
AU - Weinert, M.
AU - Wimmer, E.
PY - 1983
Y1 - 1983
N2 - The quality of localized basis sets in molecular calculations is assessed using the total energy as a measure of variational freedom. Basis sets which also include a set of on-site functions obtained from positive ions are found to be far better variationally than those which include virtual (unoccupied) atomic levels: In particular, the inclusion of higher virtual states in the standard LCAO (linear combination of atomic orbitals) basis does not prove convergence. These efficient and accurate basis set results for O2 are in very good agreement with previously published full-potential linearized augmented plane-wave results and LCAO results using off-site functions.
AB - The quality of localized basis sets in molecular calculations is assessed using the total energy as a measure of variational freedom. Basis sets which also include a set of on-site functions obtained from positive ions are found to be far better variationally than those which include virtual (unoccupied) atomic levels: In particular, the inclusion of higher virtual states in the standard LCAO (linear combination of atomic orbitals) basis does not prove convergence. These efficient and accurate basis set results for O2 are in very good agreement with previously published full-potential linearized augmented plane-wave results and LCAO results using off-site functions.
UR - http://www.scopus.com/inward/record.url?scp=0001897562&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0001897562&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.27.6509
DO - 10.1103/PhysRevB.27.6509
M3 - Article
VL - 27
SP - 6509
EP - 6511
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 10
ER -