Energy-consistent pseudopotentials for quantum Monte Carlo calculations
- Institute for Theoretical Chemistry, University of Cologne, Greinstrasse 4, 50939 Cologne (Germany)
- Instituut-Lorentz, Universiteit Leiden, Niels Bohrweg 2, NL-2333 CA Leiden (Netherlands)
The authors present scalar-relativistic energy-consistent Hartree-Fock pseudopotentials for the main-group elements. The pseudopotentials do not exhibit a singularity at the nucleus and are therefore suitable for quantum Monte Carlo (QMC) calculations. They demonstrate their transferability through extensive benchmark calculations of atomic excitation spectra as well as molecular properties. In particular, they compute the vibrational frequencies and binding energies of 26 first- and second-row diatomic molecules using post-Hartree-Fock methods, finding excellent agreement with the corresponding all-electron values. They also show their pseudopotentials give superior accuracy than other existing pseudopotentials constructed specifically for QMC. Finally, valence basis sets of different sizes (VnZ with n=D,T,Q,5 for first and second rows, and n=D,T for third to fifth rows) optimized for our pseudopotentials are also presented.
- OSTI ID:
- 22304523
- Journal Information:
- Journal of Chemical Physics, Vol. 126, Issue 23; Other Information: (c) 2007 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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