New generation of effective core potentials from correlated calculations: 2nd row elements
- North Carolina State Univ., Raleigh, NC (United States). Department of Physics; Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- North Carolina State Univ., Raleigh, NC (United States). Department of Physics
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Very recently, we have introduced correlation consistent effective core potentials (ccECPs) derived from many-body approaches with the main target being its use in explicitly correlated methods but also in mainstream approaches. The ccECPs are based on reproducing excitation energies for a subset of valence states, i.e., achieving a near-isospectrality between the original and pseudo Hamiltonians. Additionally, binding curves of dimer molecules have been used for refinement and overall improvement of transferability over a range of bond lengths. Here we apply similar ideas to the second row elements and study several aspects of the constructions in order to find the optimal (or nearly-optimal) solutions within the chosen ECP forms with 3s, 3p valence space (Ne-core). New constructions exhibit accurate low-lying atomic excitations and equilibrium molecular bonds (on average within ≈ 0.03 eV and 3 mA), however, the errors for A1 and Si oxide molecules at short bond lengths are notably larger for both ours and existing ECPs. Assuming this limitation, our ccECPs show a systematic balance between the criteria of atomic spectra accuracy and transferability for molecular bonds. Finally, in order to provide another option with much higher uniform accuracy, we also construct He-core ECPs for the whole row with typical discrepancies of ≈ 0.01 eV or smaller.
- Research Organization:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE National Nuclear Security Administration (NNSA)
- Grant/Contract Number:
- AC04-94AL85000; NA0003525
- OSTI ID:
- 1441470
- Alternate ID(s):
- OSTI ID: 1470794
- Report Number(s):
- SAND-2018-4735J; 662779; TRN: US1900963
- Journal Information:
- Journal of Chemical Physics, Vol. 149, Issue 10; ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
Web of Science
Diffusion quantum Monte Carlo calculations with a recent generation of effective core potentials for ionization potentials and electron affinities
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journal | December 2019 |
A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions
|
journal | October 2019 |
| New generation of effective core potentials from correlated calculations: 3d transition metal series | text | January 2018 |
A new generation of effective core potentials from correlated calculations: 3d transition metal series
|
journal | October 2018 |
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