Fast computation of analytical second derivatives with effective core potentials: Application to Si8C12, Ge8C12, and Sn8C12

Brett M. Bode; Mark S. Gordon

doi:10.1063/1.480225

Fast computation of analytical second derivatives with effective core potentials: Application to Si₈C₁₂, Ge₈C₁₂, and Sn₈C₁₂

Research output: Contribution to journal › Article › peer-review

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	https://doi.org/10.1063/1.480225
State	Published - Nov 15 1999
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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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.",

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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.

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Fast computation of analytical second derivatives with effective core potentials: Application to Si₈C₁₂, Ge₈C₁₂, and Sn₈C₁₂

Abstract

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