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arXiv · 1306.6882

Pseudopotentials for correlated electron systems

J. R. Trail·R. J. Needs
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Abstract

A scheme is developed for creating pseudopotentials for use in correlated-electron calculations. Pseudopotentials for the light elements H, Li, Be, B, C, N, O, and F, are reported, based on data from high-level quantum chemical calculations. Results obtained with these correlated electron pseudopotentials (CEPPs) are compared with data for atomic energy levels and the dissociation energies, molecular geometries and zero-point vibrational energies of small molecules obtained from coupled cluster single double triple (CCSD(T)) calculations with large basis sets. The CEPPs give better results in correlated-electron calculations than Hartree-Fock-based pseudopotentials available in the literature.

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J. R. Trail, R. J. Needs. 2013-06-28. Pseudopotentials for correlated electron systems. https://doi.org/10.1063/1.4811651

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