Jamie Marie Rintelman

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A systematic study of the deviation from size consistency of the multireference second-order Moller-Plesset perturbation theory (MRMP2) method is presented. The size-consistency error is shown to depend on the number of monomers in a supermolecule calculation, size of basis set, number of correlated valence electrons, and size of active space. HF, F(2), and(More)
Grid computing is becoming an increasingly important way for computational scientists to access computer resources. However, there is currently no consensus on the optimum middleware for providing access to these resources, or even a uniform way for users to interact with a particular middleware solution. As part of our work on the NWGRID project, and in(More)
The three known lowest-energy isomers of SiC(3), two cyclic singlets (2s and 3s) and a linear triplet (1t), have been reinvestigated using multireference second-order perturbation theory (MRPT2). The dependence of the relative energies of the isomers upon the quality of the basis sets and the sizes of the reference active spaces is explored. When using a(More)
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