Journal or Book Title
Journal of Chemical Physics
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 Ti8C12compounds (known as metcars). Relative energies, geometries, and vibrational frequencies are reported for several novel structures.
Copyright 1999 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
American Institute of Physics
Bode, Brett M. and Gordon, Mark S., "Fast Computation of Analytical Second Derivatives with Effective Core Potentials: Application to Si8C12, Ge8C12, and Sn8C12" (1999). Chemistry Publications. 408.