A new generation of effective core potentials from correlated calculations: 3d transition metal series
- North Carolina State Univ., Raleigh, NC (United States). Dept. of Physics
- North Carolina State Univ., Raleigh, NC (United States). Dept. of Physics; Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Recently, we have introduced a new generation of effective core potentials (ECPs) designed for accurate correlated calculations but equally useful for a broad variety of approaches. The guiding principle has been the isospectrality of all-electron and ECP Hamiltonians for a subset of valence many-body states using correlated, nearly-exact calculations. Here we present such ECPs for the 3d transition series Sc to Zn with Ne-core, i.e., with semi-core 3s and 3p electrons in the valence space. Besides genuine many-body accuracy, the operators are simple, being represented by a few gaussians per symmetry channel with resulting potentials that are bounded everywhere. The transferability is checked on selected molecular systems over a range of geometries. The ECPs show a high overall accuracy with valence spectral discrepancies typically ≈0.01-0.02 eV or better. They also reproduce binding curves of hydride and oxide molecules typically within 0.02-0.03 eV deviations over the full non-dissociation range of interatomic distances.
- Research Organization:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); North Carolina State University, Raleigh, NC (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)
- Grant/Contract Number:
- NA0003525
- OSTI ID:
- 1477870
- Alternate ID(s):
- OSTI ID: 1475478
- Report Number(s):
- SAND-2018-5251J; 663180
- Journal Information:
- Journal of Chemical Physics, Vol. 149, Issue 13; ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
Web of Science
Similar Records
A new generation of effective core potentials for correlated calculations
A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions