Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

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
 [1];  [1];  [2];  [3];  [4];  [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 Laboratories (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) (SC-22); 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
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 14 Vol. 151; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

References (37)

Zur Quantentheorie der Molekeln journal January 1924
Zur Quantentheorie der Molekeln journal January 1927
Relativistic energy-consistent pseudopotentials?Recent developments journal April 2002
The statistical error of green's function Monte Carlo journal June 1986
Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg journal May 2010
Valence correlation energies from pseudopotential calculations journal February 1996
Spin-orbit interaction in heavy group 13 atoms and TlAr journal April 1997
On the accuracy of averaged relativistic shape-consistent pseudopotentials journal October 1998
Performance of the Diffusion Quantum Monte Carlo Method with a Single-Slater-Jastrow Trial Wavefunction Using Natural Orbitals and Density Functional Theory Orbitals on Atomization Energies of the Gaussian-2 Set journal April 2019
Systematically Convergent Correlation Consistent Basis Sets for Molecular Core−Valence Correlation Effects:  The Third-Row Atoms Gallium through Krypton † journal November 2007
Exact decoupling of the Dirac Hamiltonian. I. General theory journal August 2004
An analysis of core effects on shape-consistent pseudopotentials journal November 2004
Energy-consistent pseudopotentials for quantum Monte Carlo calculations journal June 2007
Compact effective potentials and efficient shared‐exponent basis sets for the first‐ and second‐row atoms journal December 1984
Ab initio relativistic effective potentials with spin‐orbit operators. I. Li through Ar journal March 1985
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals journal January 1985
A b i n i t i o relativistic effective potentials with spin‐orbit operators. II. K through Kr journal June 1986
Valence quantum Monte Carlo with a b i n i t i o effective core potentials journal July 1987
Generation of pseudopotentials from correlated wave functions journal June 1994
The accuracy of the pseudopotential approximation. I. An analysis of the spectroscopic constants for the electronic ground states of InCl and InCl 3 using various three valence electron pseudopotentials for indium journal February 1995
The accuracy of the pseudopotential approximation. II. A comparison of various core sizes for indium pseudopotentials in calculations for spectroscopic constants of InH, InF, and InCl journal July 1996
Pseudopotentials for correlated electron systems journal July 2013
Correlated electron pseudopotentials for 3d-transition metals journal February 2015
Shape and energy consistent pseudopotentials for correlated electron systems journal May 2017
A new generation of effective core potentials for correlated calculations journal December 2017
Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K–Fr) and alkaline earth (Ca–Ra) elements journal December 2017
A new generation of effective core potentials from correlated calculations: 2nd row elements journal September 2018
A new generation of effective core potentials from correlated calculations: 3d transition metal series journal October 2018
Pseudopotentials for main group elements (IIIa through VIIa) journal December 1988
All-electron and pseudopotential study of MgO: Equation of state, anharmonicity, and stability journal June 2003
Nonlinear ionic pseudopotentials in spin-density-functional calculations journal August 1982
Relativistic compact effective potentials and efficient, shared-exponent basis sets for the third-, fourth-, and fifth-row atoms journal February 1992
Data for "Shape and Energy Consistent Pseudopotentials for Correlated Electron systems" dataset January 2017
Shape and energy consistent pseudopotentials for correlated electron systems text January 2017
Pseudopotentials for correlated electron systems text January 2013
Correlated Electron Pseudopotentials for 3d-Transition Metals text January 2015
New generation of effective core potentials from correlated calculations: 3d transition metal series text January 2018

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
FIG. 13(p. 12)figure FIG. 13
FIG. 14(p. 13)figure FIG. 14
TABLE V(p. 13)table TABLE V
TABLE VI(p. 14)table TABLE VI
TABLE VII(p. 14)table TABLE VII
TABLE VIII(p. 14)table TABLE VIII
FIG. 1(p. 17)figure FIG. 1
TABLE I(p. 18)table TABLE I
TABLE II(p. 18)table TABLE II
TABLE III(p. 18)table TABLE III
TABLE VII(p. 19)table TABLE VII
TABLE IV(p. 19)table TABLE IV
TABLE V(p. 19)table TABLE V
TABLE VI(p. 19)table TABLE VI
TABLE IX(p. 20)table TABLE IX
TABLE VIII(p. 20)table TABLE VIII
TABLE X(p. 20)table TABLE X
TABLE XI(p. 21)table TABLE XI
TABLE XII(p. 21)table TABLE XII
TABLE XIII(p. 21)table TABLE XIII
TABLE XIV(p. 21)table TABLE XIV
TABLE XV(p. 21)table TABLE XV
TABLE XIX(p. 22)table TABLE XIX
TABLE XVI(p. 22)table TABLE XVI
TABLE XVII(p. 22)table TABLE XVII
TABLE XVIII(p. 22)table TABLE XVIII
TABLE XX(p. 23)table TABLE XX
TABLE XXI(p. 23)table TABLE XXI
TABLE XXII(p. 23)table TABLE XXII
TABLE XXIII(p. 24)table TABLE XXIII
TABLE XXIV(p. 24)table TABLE XXIV
TABLE XXV(p. 24)table TABLE XXV
TABLE XXVI(p. 24)table TABLE XXVI
TABLE XXIX(p. 25)table TABLE XXIX
TABLE XXVII(p. 25)table TABLE XXVII
TABLE XXVIII(p. 25)table TABLE XXVIII
TABLE XXX(p. 25)table TABLE XXX
TABLE XXXI(p. 25)table TABLE XXXI
TABLE XXXII(p. 26)table TABLE XXXII
TABLE XXXIII(p. 26)table TABLE XXXIII
TABLE XXXIV(p. 26)table TABLE XXXIV
TABLE XXXV(p. 26)table TABLE XXXV
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

Similar Records

New generation of effective core potentials from correlated calculations: 2nd row elements
Journal Article · Fri Sep 14 00:00:00 EDT 2018 · Journal of Chemical Physics · OSTI ID:1441470
A new generation of effective core potentials from correlated and spin–orbit calculations: Selected heavy elements
Journal Article · Tue Aug 02 00:00:00 EDT 2022 · Journal of Chemical Physics · OSTI ID:1879560

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY