Abstract
An improved method is described for the computation of integrals involving effective core potentials. The improved method provides better scalability to higher angular momenta as well as improved speed. The new method is also applied to the determination of the minimum energy structures of Si8C12, Ge8C12, and Sn8C12, main group analogs of the Ti8C12 compounds (known as metcars). Relative energies, geometries, and vibrational frequencies are reported for several novel structures.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 8778-8784 |
| Number of pages | 7 |
| Journal | Journal of Chemical Physics |
| Volume | 111 |
| Issue number | 19 |
| DOIs | |
| State | Published - Nov 15 1999 |
| Externally published | Yes |
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ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
Cite this
Fast computation of analytical second derivatives with effective core potentials : Application to Si8C12, Ge8C12, and Sn8C12. / Bode, Brett; Gordon, Mark S.
In: Journal of Chemical Physics, Vol. 111, No. 19, 15.11.1999, p. 8778-8784.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Fast computation of analytical second derivatives with effective core potentials
T2 - Application to Si8C12, Ge8C12, and Sn8C12
AU - Bode, Brett
AU - Gordon, Mark S.
PY - 1999/11/15
Y1 - 1999/11/15
N2 - An improved method is described for the computation of integrals involving effective core potentials. The improved method provides better scalability to higher angular momenta as well as improved speed. The new method is also applied to the determination of the minimum energy structures of Si8C12, Ge8C12, and Sn8C12, main group analogs of the Ti8C12 compounds (known as metcars). Relative energies, geometries, and vibrational frequencies are reported for several novel structures.
AB - An improved method is described for the computation of integrals involving effective core potentials. The improved method provides better scalability to higher angular momenta as well as improved speed. The new method is also applied to the determination of the minimum energy structures of Si8C12, Ge8C12, and Sn8C12, main group analogs of the Ti8C12 compounds (known as metcars). Relative energies, geometries, and vibrational frequencies are reported for several novel structures.
UR - http://www.scopus.com/inward/record.url?scp=0037695659&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0037695659&partnerID=8YFLogxK
U2 - 10.1063/1.480225
DO - 10.1063/1.480225
M3 - Article
AN - SCOPUS:0037695659
VL - 111
SP - 8778
EP - 8784
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 19
ER -