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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

Journal Article · · Journal of Chemical Physics
DOI: https://doi.org/10.1063/1.5121006 · OSTI ID:1595026
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [1]
  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)
+ Show Author Affiliations

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. Finally, for the constructed ccECPs, we also provide optimized DZ-6Z valence Gaussian basis sets.

Research Organization:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
AC05-00OR22725; AC04-94AL85000; AC02-05CH11231; NA0003525
OSTI ID:
1595026
Alternate ID(s):
OSTI ID: 1607063; OSTI ID: 1607526
Report Number(s):
SAND-2019-14991J; 682247; TRN: US2100777
Journal Information:
Journal of Chemical Physics, Vol. 151, Issue 14; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 27 works
Citation information provided by
Web of Science

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Figures / Tables (62)

FIG. 1(p. 4)figure FIG. 1
TABLE I(p. 5)table TABLE I
FIG. 2(p. 6)figure FIG. 2
TABLE II(p. 6)table TABLE II
FIG. 3(p. 7)figure FIG. 3
TABLE III(p. 7)table TABLE III
TABLE IV(p. 7)table TABLE IV
FIG. 4(p. 8)figure FIG. 4
FIG. 5(p. 8)figure FIG. 5
FIG. 6(p. 9)figure FIG. 6
FIG. 7(p. 9)figure FIG. 7
FIG. 8(p. 10)figure FIG. 8
FIG. 9(p. 10)figure FIG. 9
FIG. 10(p. 11)figure FIG. 10
FIG. 11(p. 11)figure FIG. 11
FIG. 12(p. 12)figure FIG. 12
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TABLE V(p. 13)table TABLE V
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FIG. 1(p. 17)figure FIG. 1
TABLE I(p. 18)table TABLE I
TABLE II(p. 18)table TABLE II
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TABLE VII(p. 19)table TABLE VII
TABLE IV(p. 19)table TABLE IV
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TABLE XXXIX(p. 27)table TABLE XXXIX
TABLE XXXVI(p. 27)table TABLE XXXVI
TABLE XXXVII(p. 27)table TABLE XXXVII
TABLE XXXVIII(p. 27)table TABLE XXXVIII

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