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Title: A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions

Abstract

Recently, we developed a new method for generating effective core potentials (ECPs) using valence energy isospectrality with explicitly correlated all-electron (AE) excitations and norm-conservation criteria. We apply this methodology to the 3rd-row main group elements, creating new correlation consistent ECPs (ccECPs) and also deriving additional ECPs to complete the ccECP table for H–Kr. For K and Ca, we develop Ne-core ECPs, and for the 4p main group elements, we construct [Ar]3d10-core potentials. Scalar relativistic effects are included in their construction. Our ccECPs reproduce AE spectra with significantly better accuracy than many existing pseudopotentials and show better overall consistency across multiple properties. The transferability of ccECPs is tested on monohydride and monoxide molecules over a range of molecular geometries. For the constructed ccECPs, we also provide optimized DZ-6Z valence Gaussian basis sets.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [1]
+ Show Author Affiliations
  1. North Carolina State Univ., Raleigh, NC (United States)
  2. North Carolina State Univ., Raleigh, NC (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  4. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1595026
Alternate Identifier(s):
OSTI ID: 1607063; OSTI ID: 1607526
Report Number(s):
SAND-2019-14991J
Journal ID: ISSN 0021-9606; 682247; TRN: US2100777
Grant/Contract Number:  
AC05-00OR22725; AC04-94AL85000; AC02-05CH11231; NA0003525
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 151; Journal Issue: 14; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Wang, Guangming, Annaberdiyev, Abdulgani, Melton, Cody A., Bennett, M. Chandler, Shulenburger, Luke, and Mitas, Lubos. A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions. United States: N. p., 2019. Web. doi:10.1063/1.5121006.
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Wang, Guangming, Annaberdiyev, Abdulgani, Melton, Cody A., Bennett, M. Chandler, Shulenburger, Luke, & Mitas, Lubos. A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions. United States. https://doi.org/10.1063/1.5121006
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Wang, Guangming, Annaberdiyev, Abdulgani, Melton, Cody A., Bennett, M. Chandler, Shulenburger, Luke, and Mitas, Lubos. Wed . "A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions". United States. https://doi.org/10.1063/1.5121006. https://www.osti.gov/servlets/purl/1595026.
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@article{osti_1595026,
title = {A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions},
author = {Wang, Guangming and Annaberdiyev, Abdulgani and Melton, Cody A. and Bennett, M. Chandler and Shulenburger, Luke and Mitas, Lubos},
abstractNote = {Recently, we developed a new method for generating effective core potentials (ECPs) using valence energy isospectrality with explicitly correlated all-electron (AE) excitations and norm-conservation criteria. We apply this methodology to the 3rd-row main group elements, creating new correlation consistent ECPs (ccECPs) and also deriving additional ECPs to complete the ccECP table for H–Kr. For K and Ca, we develop Ne-core ECPs, and for the 4p main group elements, we construct [Ar]3d10-core potentials. Scalar relativistic effects are included in their construction. Our ccECPs reproduce AE spectra with significantly better accuracy than many existing pseudopotentials and show better overall consistency across multiple properties. The transferability of ccECPs is tested on monohydride and monoxide molecules over a range of molecular geometries. For the constructed ccECPs, we also provide optimized DZ-6Z valence Gaussian basis sets.},
doi = {10.1063/1.5121006},
journal = {Journal of Chemical Physics},
number = 14,
volume = 151,
place = {United States},
year = {Wed Oct 09 00:00:00 EDT 2019},
month = {Wed Oct 09 00:00:00 EDT 2019}
}
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Journal Article:
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Publisher's Version of Record
https://doi.org/10.1063/1.5121006
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Citation Metrics:
Cited by: 27 works
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Figures / Tables:

FIG. 1 FIG. 1: MAD and LMAD for the 3rd-row main group elements. For each atom, we provide MAD of the entire calculated spectrum and MAD of selected low-lying atomic states (LMAD). The LMAD atomic states include electron affinity, first and second ionizations only. The solid lines represent MAD and the dashedmore » lines represent LMAD. The shaded region indicates the band of chemical accuracy.« less
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