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

Hill, J. Grant; Peterson, Kirk A.

doi:10.1063/1.5010587

Title: 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 Article · Thu Dec 28 00:00:00 EST 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5010587· OSTI ID:1529220

^[1];

^[2]

Univ. of Sheffield (United Kingdom). Dept. of Chemistry
Washington State Univ., Pullman, WA (United States). Dept. of Chemistry

New correlation consistent basis sets based on pseudopotential (PP) Hamiltonians have been developed from double- to quintuple-zeta quality for the late alkali (K–Fr) and alkaline earth (Ca–Ra) metals. These are accompanied by new all-electron basis sets of double- to quadruple-zeta quality that have been contracted for use with both Douglas-Kroll-Hess (DKH) and eXact 2-Component (X2C) scalar relativistic Hamiltonians. Sets for valence correlation (ms), cc-pVnZ-PP and cc-pVnZ-(DK,DK3/X2C), in addition to outer-core correlation [valence + (m-1)sp], cc-p(w)CVnZ-PP and cc-pwCVnZ-(DK,DK3/X2C), are reported. The –PP sets have been developed for use with small-core PPs [I. S. Lim et al., J. Chem. Phys. 122, 104103 (2005) and I. S. Lim et al., J. Chem. Phys. 124, 034107 (2006)], while the all-electron sets utilized second-order DKH Hamiltonians for 4s and 5s elements and third-order DKH for 6s and 7s. The accuracy of the basis sets is assessed through benchmark calculations at the coupled-cluster level of theory for both atomic and molecular properties. Not surprisingly, it is found that outer-core correlation is vital for accurate calculation of the thermodynamic and spectroscopic properties of diatomic molecules containing these elements.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Washington State Univ., Pullman, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0008501; FG02-12ER16329

OSTI ID:: 1529220

Alternate ID(s):: OSTI ID: 1414607

Journal Information:: Journal of Chemical Physics, Vol. 147, Issue 24; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 104 works

Citation information provided by
Web of Science

References (74)

Measurement of the electron affinity of potassium Andersson, Karin T.; Sandström, Joakim; Kiyan, Igor Yu. Physical Review A, Vol. 62, Issue 2 https://doi.org/10.1103/physreva.62.022503	journal	July 2000
Cold controlled chemistry Krems, R. V. Physical Chemistry Chemical Physics, Vol. 10, Issue 28 https://doi.org/10.1039/b802322k	journal	January 2008
Laser cooling and slowing of CaF molecules Zhelyazkova, V.; Cournol, A.; Wall, T. E. Physical Review A, Vol. 89, Issue 5 https://doi.org/10.1103/physreva.89.053416	journal	May 2014
Ab initio relativistic effective potentials with spin-orbit operators. VI. Fr through Pu Ermler, W. C.; Ross, R. B.; Christiansen, P. A. International Journal of Quantum Chemistry, Vol. 40, Issue 6 https://doi.org/10.1002/qua.560400611	journal	December 1991
Laser-induced fluorescence of the Rb2 molecule the X 1Σg+ electronic state up to ν = 72 Amiot, C.; Crozet, P.; Vergès, J. Chemical Physics Letters, Vol. 121, Issue 4-5 https://doi.org/10.1016/0009-2614(85)87200-6	journal	November 1985
Molpro: a general-purpose quantum chemistry program package: Molpro Werner, Hans-Joachim; Knowles, Peter J.; Knizia, Gerald Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2 https://doi.org/10.1002/wcms.82	journal	July 2011
Relativistic Double-Zeta, Triple-Zeta, and Quadruple-Zeta Basis Sets for the 4s, 5s, 6s, and 7s Elements ^† Dyall, Kenneth G. The Journal of Physical Chemistry A, Vol. 113, Issue 45 https://doi.org/10.1021/jp905057q	journal	November 2009
Mixing of ionic and covalent configurations for sodium hydride, potassium hydride, and hydromagnesium(1+). Potential energy curves and couplings between molecular states Numrich, Robert W.; Truhlar, Donald G. The Journal of Physical Chemistry, Vol. 79, Issue 25 https://doi.org/10.1021/j100592a010	journal	December 1975
The dissociation energies of the diatomic alkali hydrides Yang, S. C.; Nelson, D. D.; Stwalley, William C. The Journal of Chemical Physics, Vol. 78, Issue 7 https://doi.org/10.1063/1.445347	journal	April 1983
A b i n i t i o study of the alkali and alkaline‐earth monohydroxides Bauschlicher, Charles W.; Langhoff, Stephen R.; Partridge, Harry The Journal of Chemical Physics, Vol. 84, Issue 2 https://doi.org/10.1063/1.450535	journal	January 1986
Four-component and scalar relativistic Douglas-Kroll calculations for static dipole polarizabilities of the alkaline-earth-metal elements and their ions from ${Ca}^{n}$ to ${Ra}^{n}$ ( $n = 0$ ,+1,+2) Lim, Ivan S.; Schwerdtfeger, Peter Physical Review A, Vol. 70, Issue 6 https://doi.org/10.1103/physreva.70.062501	journal	December 2004
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals Hay, P. Jeffrey; Wadt, Willard R. The Journal of Chemical Physics, Vol. 82, Issue 1, p. 299-310 https://doi.org/10.1063/1.448975	journal	January 1985
Fourier transform emission spectroscopy of the E2Π–X2Σ+ transition of BaH Ram, R. S.; Bernath, P. F. Journal of Molecular Spectroscopy, Vol. 283 https://doi.org/10.1016/j.jms.2012.12.004	journal	January 2013
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Dunning, Thom H. The Journal of Chemical Physics, Vol. 90, Issue 2 https://doi.org/10.1063/1.456153	journal	January 1989
Gaussian basis sets for molecular applications Hill, J. Grant International Journal of Quantum Chemistry, Vol. 113, Issue 1 https://doi.org/10.1002/qua.24355	journal	October 2012
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J. The Journal of Chemical Physics, Vol. 96, Issue 9 https://doi.org/10.1063/1.462569	journal	May 1992
Revised Basis Sets for the LANL Effective Core Potentials Roy, Lindsay E.; Hay, P. Jeffrey; Martin, Richard L. Journal of Chemical Theory and Computation, Vol. 4, Issue 7 https://doi.org/10.1021/ct8000409	journal	June 2008
Determination of dissociation constants and heats of formation of simple molecules by flame photometry. Part 8.—Stabilities of the gaseous diatomic halides of certain metals Bulewicz, E. M.; Phillips, L. F.; Sugden, T. M. Trans. Faraday Soc., Vol. 57, Issue 0 https://doi.org/10.1039/tf9615700921	journal	January 1961
Comment on: “Estimating the Hartree–Fock limit from finite basis set calculations” [Jensen F (2005) Theor Chem Acc 113:267] Karton, Amir; Martin, Jan M. L. Theoretical Chemistry Accounts, Vol. 115, Issue 4 https://doi.org/10.1007/s00214-005-0028-6	journal	December 2005
Simplest Molecules as Candidates for Precise Optical Clocks Schiller, S.; Bakalov, D.; Korobov, V. I. Physical Review Letters, Vol. 113, Issue 2 https://doi.org/10.1103/physrevlett.113.023004	journal	July 2014
Laser resonance photoionization spectroscopy of Rydberg levels in Fr Andreev, S. V.; Letokhov, V. S.; Mishin, V. I. Physical Review Letters, Vol. 59, Issue 12 https://doi.org/10.1103/physrevlett.59.1274	journal	September 1987
Ab Initio Potential Energy Surface and Vibrational−Rotational Energy Levels of X ² Σ ⁺ CaOH Koput, Jacek; Peterson, Kirk A. The Journal of Physical Chemistry A, Vol. 106, Issue 41 https://doi.org/10.1021/jp026283u	journal	October 2002
The dissociation energy of the cesium dimer Raab, M.; Weickenmeier, H.; Demtröder, W. Chemical Physics Letters, Vol. 88, Issue 4 https://doi.org/10.1016/0009-2614(82)83029-7	journal	May 1982
The Energy Levels of a Rotating Vibrator Dunham, J. L. Physical Review, Vol. 41, Issue 6 https://doi.org/10.1103/physrev.41.721	journal	September 1932
Alkali and alkaline earth metal compounds: core—valence basis sets and importance of subvalence correlation Iron, Mark A.; Oren, Mikhal; Martin, Jan M. L. Molecular Physics, Vol. 101, Issue 9 https://doi.org/10.1080/0026897031000094498	journal	May 2003
Two-Color Photoassociation Spectroscopy of Ground State ${Rb}_{2}$ Tsai, C. C.; Freeland, R. S.; Vogels, J. M. Physical Review Letters, Vol. 79, Issue 7 https://doi.org/10.1103/physrevlett.79.1245	journal	August 1997
Mass Spectrometric Studies at High Temperatures. III. Dissociation Energies of the Alkaline Earth Monofluorides Ehlert, T. C.; Blue, G. D.; Green, J. W. The Journal of Chemical Physics, Vol. 41, Issue 8 https://doi.org/10.1063/1.1726255	journal	October 1964
All-electron and relativistic pseudopotential studies for the group 1 element polarizabilities from K to element 119 Lim, Ivan S.; Schwerdtfeger, Peter; Metz, Bernhard The Journal of Chemical Physics, Vol. 122, Issue 10 https://doi.org/10.1063/1.1856451	journal	March 2005
Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation Minenkov, Yury; Bistoni, Giovanni; Riplinger, Christoph Physical Chemistry Chemical Physics, Vol. 19, Issue 14 https://doi.org/10.1039/c7cp00836h	journal	January 2017
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy Weigend, Florian; Ahlrichs, Reinhart Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305 https://doi.org/10.1039/b508541a	journal	January 2005
Accurate relativistic Gaussian basis sets for H through Lr determined by atomic self-consistent field calculations with the third-order Douglas–Kroll approximation Tsuchiya, Takashi; Abe, Minori; Nakajima, Takahito The Journal of Chemical Physics, Vol. 115, Issue 10 https://doi.org/10.1063/1.1390515	journal	September 2001
Laser-induced fluorescence of CsH: The X1Σ+ state dissociation energy Crepin, C.; Verges, J.; Amiot, C. Chemical Physics Letters, Vol. 112, Issue 1 https://doi.org/10.1016/0009-2614(84)87031-1	journal	November 1984
Dissociation Energies of the Alkaline Earth Monofluorides Blue, Gary D.; Green, John W.; Ehlert, Thomas C. Nature, Vol. 199, Issue 4895 https://doi.org/10.1038/199804a0	journal	August 1963
Online complete basis set limit extrapolation calculator Vasilyev, Vladislav Computational and Theoretical Chemistry, Vol. 1115 https://doi.org/10.1016/j.comptc.2017.06.001	journal	September 2017
Core-valence correlating basis sets for alkali and alkaline earth metal atoms Noro, Takeshi; Sekiya, Masahiro; Koga, Toshikatsu Theoretical Chemistry Accounts, Vol. 121, Issue 5-6 https://doi.org/10.1007/s00214-008-0476-x	journal	August 2008
On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies Feller, David; Peterson, Kirk A.; Grant Hill, J. The Journal of Chemical Physics, Vol. 135, Issue 4 https://doi.org/10.1063/1.3613639	journal	July 2011
Systematically convergent basis sets with relativistic pseudopotentials. I. Correlation consistent basis sets for the post- d group 13–15 elements Peterson, Kirk A. The Journal of Chemical Physics, Vol. 119, Issue 21 https://doi.org/10.1063/1.1622923	journal	December 2003
Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg Prascher, Brian P.; Woon, David E.; Peterson, Kirk A. Theoretical Chemistry Accounts, Vol. 128, Issue 1 https://doi.org/10.1007/s00214-010-0764-0	journal	May 2010
Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers Roos, Björn O.; Veryazov, Valera; Widmark, Per-Olof Theoretical Chemistry Accounts, Vol. 111, Issue 2-6 https://doi.org/10.1007/s00214-003-0537-0	journal	December 2003
Benchmark calculations of electron affinities of the alkali atoms sodium to eka-francium (element 119) Landau, Arie; Eliav, Ephraim; Ishikawa, Yasuyuki The Journal of Chemical Physics, Vol. 115, Issue 6 https://doi.org/10.1063/1.1386413	journal	August 2001
Comment on ‘Pople versus Dunning basis sets for group IA metal hydrides and some other second row hydrides: The case against a De Facto standard’ by R.A. Klein and M.A. Zottola [Chem. Phys. Lett. 419 (2006) 254–258] Feller, David; Peterson, Kirk A. Chemical Physics Letters, Vol. 430, Issue 4-6 https://doi.org/10.1016/j.cplett.2006.09.029	journal	October 2006
Quantum-state-controlled Penning-ionization reactions between ultracold alkali-metal and metastable helium atoms Flores, A. S.; Vassen, W.; Knoop, S. Physical Review A, Vol. 94, Issue 5 https://doi.org/10.1103/physreva.94.050701	journal	November 2016
Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon Woon, David E.; Dunning, Thom H. The Journal of Chemical Physics, Vol. 103, Issue 11 https://doi.org/10.1063/1.470645	journal	September 1995
Raman Spectroscopic Investigation of Matrix Isolated Rubidium and Cesium Molecules: Rb ₂ , Rb ₃ , Cs ₂ , and Cs ₃ ^† ^, ¹ Kornath, Andreas; Zoermer, Anja; Ludwig, Ralf Inorganic Chemistry, Vol. 38, Issue 21 https://doi.org/10.1021/ic990506m	journal	October 1999
General contraction of Gaussian basis sets. I. Atomic natural orbitals for first‐ and second‐row atoms Almlöf, Jan; Taylor, Peter R. The Journal of Chemical Physics, Vol. 86, Issue 7 https://doi.org/10.1063/1.451917	journal	April 1987
Thermochemical Data for Gaseous Monoxides Pedley, J. B.; Marshall, E. M. Journal of Physical and Chemical Reference Data, Vol. 12, Issue 4 https://doi.org/10.1063/1.555698	journal	October 1983
The long‐range potential of the K ₂ X ¹ Σ ⁺ _g ground electronic state up to 15 Å Amiot, Claude; Vergès, Jean; Fellows, Carlos E. The Journal of Chemical Physics, Vol. 103, Issue 9 https://doi.org/10.1063/1.470245	journal	September 1995
High resolution laser spectroscopy of Cs2. I. Ground state constants and potential curve Höning, G.; Czajkowski, M.; Stock, M. The Journal of Chemical Physics, Vol. 71, Issue 5 https://doi.org/10.1063/1.438587	journal	January 1979
Atomic orbital basis sets: Atomic orbital basis sets Jensen, Frank Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 3, Issue 3 https://doi.org/10.1002/wcms.1123	journal	October 2012
Quasirelativistic theory equivalent to fully relativistic theory Kutzelnigg, Werner; Liu, Wenjian The Journal of Chemical Physics, Vol. 123, Issue 24 https://doi.org/10.1063/1.2137315	journal	December 2005
Basis sets in correlated effective potential calculations Christiansen, P. A. The Journal of Chemical Physics, Vol. 112, Issue 23 https://doi.org/10.1063/1.481648	journal	June 2000
Correlation consistent, Douglas–Kroll–Hess relativistic basis sets for the 5p and 6p elements Bross, David H.; Peterson, Kirk A. Theoretical Chemistry Accounts, Vol. 133, Issue 2 https://doi.org/10.1007/s00214-013-1434-9	journal	December 2013
Segmented Contracted Error-Consistent Basis Sets of Double- and Triple-ζ Valence Quality for One- and Two-Component Relativistic All-Electron Calculations Pollak, Patrik; Weigend, Florian Journal of Chemical Theory and Computation, Vol. 13, Issue 8 https://doi.org/10.1021/acs.jctc.7b00593	journal	July 2017
Creation of Ultracold ${}^{87}{Rb} {}^{133}{Cs}$ Molecules in the Rovibrational Ground State Molony, Peter K.; Gregory, Philip D.; Ji, Zhonghua Physical Review Letters, Vol. 113, Issue 25 https://doi.org/10.1103/physrevlett.113.255301	journal	December 2014
Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited Peterson, Kirk A.; Dunning, Thom H. The Journal of Chemical Physics, Vol. 117, Issue 23 https://doi.org/10.1063/1.1520138	journal	December 2002
High resolution photodetachment from the rubidium negative ion around the Rb(5p _1/2 ) threshold Frey, P.; Breyer, F.; Holop, H. Journal of Physics B: Atomic and Molecular Physics, Vol. 11, Issue 19 https://doi.org/10.1088/0022-3700/11/19/005	journal	October 1978
Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the post- d main group elements Ga–Rn Hill, J. Grant; Peterson, Kirk A. The Journal of Chemical Physics, Vol. 141, Issue 9 https://doi.org/10.1063/1.4893989	journal	September 2014
Relativistic small-core energy-consistent pseudopotentials for the alkaline-earth elements from Ca to Ra Lim, Ivan S.; Stoll, Hermann; Schwerdtfeger, Peter The Journal of Chemical Physics, Vol. 124, Issue 3 https://doi.org/10.1063/1.2148945	journal	January 2006
Atomic orbital basis sets for use with effective core potentials Blaudeau, J. -P.; Brozell, S. R.; Matsika, S. International Journal of Quantum Chemistry, Vol. 77, Issue 2 https://doi.org/10.1002/(sici)1097-461x(2000)77:2<516::aid-qua2>3.0.co;2-u	journal	January 2000
Parallel Douglas–Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas–Kroll contracted basis sets de Jong, W. A.; Harrison, R. J.; Dixon, D. A. The Journal of Chemical Physics, Vol. 114, Issue 1 https://doi.org/10.1063/1.1329891	journal	January 2001
Perspective: Stimulated Raman adiabatic passage: The status after 25 years Bergmann, Klaas; Vitanov, Nikolay V.; Shore, Bruce W. The Journal of Chemical Physics, Vol. 142, Issue 17 https://doi.org/10.1063/1.4916903	journal	May 2015
Segmented contracted basis sets for one- and two-component Dirac–Fock effective core potentials Weigend, Florian; Baldes, Alexander The Journal of Chemical Physics, Vol. 133, Issue 17 https://doi.org/10.1063/1.3495681	journal	November 2010
Basis-set convergence of correlated calculations on water Helgaker, Trygve; Klopper, Wim; Koch, Henrik The Journal of Chemical Physics, Vol. 106, Issue 23 https://doi.org/10.1063/1.473863	journal	June 1997
The alkaline earth dimer cations (Be ₂ ⁺ , Mg ₂ ⁺ , Ca ₂ ⁺ , Sr ₂ ⁺ , and Ba ₂ ⁺ ). Coupled cluster and full configuration interaction studies ^† Li, Huidong; Feng, Hao; Sun, Weiguo Molecular Physics, Vol. 111, Issue 14-15 https://doi.org/10.1080/00268976.2013.802818	journal	June 2013
The standard molar enthalpies of formation of BaO(g) and SrO(g) Huntelaar, M. E.; Cordfunke, E. H. P. The Journal of Chemical Thermodynamics, Vol. 29, Issue 7 https://doi.org/10.1006/jcht.1997.0206	journal	July 1997
Quantum Computation with Trapped Polar Molecules DeMille, D. Physical Review Letters, Vol. 88, Issue 6 https://doi.org/10.1103/physrevlett.88.067901	journal	January 2002
Correlation consistent basis sets for lanthanides: The atoms La–Lu Lu, Qing; Peterson, Kirk A. The Journal of Chemical Physics, Vol. 145, Issue 5 https://doi.org/10.1063/1.4959280	journal	August 2016
Experimental Evidence that the $6 s 6 p^{3} P_{J}$ States of ${Cs}^{-}$ Are Shape Resonances Scheer, M.; Thøgersen, J.; Bilodeau, R. C. Physical Review Letters, Vol. 80, Issue 4 https://doi.org/10.1103/physrevlett.80.684	journal	January 1998
Exact decoupling of the relativistic Fock operator Peng, Daoling; Reiher, Markus Theoretical Chemistry Accounts, Vol. 131, Issue 1 https://doi.org/10.1007/s00214-011-1081-y	journal	January 2012
Exact decoupling of the relativistic Fock operator Peng, Daoling; Reiher, Markus ETH Zurich https://doi.org/10.3929/ethz-a-007636196	text	January 2012
Quantum-State Controlled Penning Ionization Reactions between Ultracold Alkali and Metastable Helium Atoms Flores, Adonis Silva; Vassen, Wim; Knoop, Steven arXiv https://doi.org/10.48550/arxiv.1609.01098	text	January 2016
Alkali and Alkaline Earth Metal Compounds: Core-Valence Basis Sets and Importance of Subvalence Correlation Iron, Mark A.; Oren, Mikhal; Martin, Jan M. L. arXiv https://doi.org/10.48550/arxiv.physics/0301056	text	January 2003
Comment on: "Estimating the Hartree-Fock limit from finite basis set calculations" [Jensen F (2005) Theor Chem Acc 113:267] Karton, Amir; Martin, Jan M. L. arXiv https://doi.org/10.48550/arxiv.physics/0509216	text	January 2005
Quantum computation with trapped polar molecules DeMille, D. arXiv https://doi.org/10.48550/arxiv.quant-ph/0109083	text	January 2001

Cited By (14)

A review on non‐relativistic, fully numerical electronic structure calculations on atoms and diatomic molecules Lehtola, Susi International Journal of Quantum Chemistry, Vol. 119, Issue 19 https://doi.org/10.1002/qua.25968	journal	May 2019
Microhydration of caesium metaborate: structural and thermochemical properties of CsBO2 + n H2O (n = 1–4) aggregates Khiri, Dorra; Vandeputte, Romain; Taamalli, Sonia Journal of Molecular Modeling, Vol. 25, Issue 7 https://doi.org/10.1007/s00894-019-4094-4	journal	July 2019
Vibrational frequencies, structures, and energetics of the highly challenging alkali metal trifluorides MF ₃ (M = Li, Na, K, Rb, and Cs) Sun, Zhi; Schaefer, Henry F. Physical Chemistry Chemical Physics, Vol. 20, Issue 28 https://doi.org/10.1039/c8cp03434f	journal	January 2018
Towards a rational design of laser-coolable molecules: insights from equation-of-motion coupled-cluster calculations Ivanov, Maxim V.; Bangerter, Felix H.; Krylov, Anna I. Physical Chemistry Chemical Physics, Vol. 21, Issue 35 https://doi.org/10.1039/c9cp03914g	journal	January 2019
*Ab initio* studies of the ground and first excited states of the Sr–H ₂ and Yb–H ₂ complexes Cybulski, Hubert The Journal of Chemical Physics, Vol. 150, Issue 6 https://doi.org/10.1063/1.5052653	journal	February 2019
Ab initio interaction potentials of the Ba, Ba ⁺ complexes with Ar, Kr, and Xe in the lowest excited states Bezrukov, Dmitry S.; Kleshchina, Nadezhda N.; Kalinina, Inna S. The Journal of Chemical Physics, Vol. 150, Issue 6 https://doi.org/10.1063/1.5071457	journal	February 2019
Evaluation of experimental alkali metal ion–ligand noncovalent bond strengths with DLPNO-CCSD(T) method Maity, Bholanath; Minenkov, Yury; Cavallo, Luigi The Journal of Chemical Physics, Vol. 151, Issue 1 https://doi.org/10.1063/1.5099580	journal	July 2019
A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions Wang, Guangming; Annaberdiyev, Abdulgani; Melton, Cody A. The Journal of Chemical Physics, Vol. 151, Issue 14 https://doi.org/10.1063/1.5121006	journal	October 2019
Polarizabilities, dispersion coefficients, and retardation functions at the complete basis set CCSD limit: From Be to Ba plus Yb Visentin, Giorgio; Buchachenko, Alexei A. The Journal of Chemical Physics, Vol. 151, Issue 21 https://doi.org/10.1063/1.5129583	journal	December 2019
Midbond basis functions for weakly bound complexes Shaw, Robert A.; Hill, J. Grant Molecular Physics, Vol. 116, Issue 11 https://doi.org/10.1080/00268976.2018.1440018	journal	February 2018
Electronic and vibrational spectroscopy of the low-lying states of potassium mono-sulphide KS, and comparison in the series of MS (M = Li, Na, K, Rb, Cs) Hendaoui, Hamza; Linguerri, Roberto; Chambaud, Gilberte Molecular Physics, Vol. 117, Issue 13 https://doi.org/10.1080/00268976.2018.1559957	journal	December 2018
Electronic and vibrational spectroscopy of the low-lying states of potassium mono-sulphide KS, and comparison in the series of MS (M = Li, Na, K, Rb, Cs) Hendaoui, Hamza; Linguerri, Roberto; Chambaud, Gilberte Taylor & Francis https://doi.org/10.6084/m9.figshare.7605014.v1	text	January 2019
Ab initio studies of the ground and first excited states of the Sr-H$_2$ and Yb-H$_2$ complexes Cybulski, Hubert arXiv https://doi.org/10.48550/arxiv.1807.05228	text	January 2018
Electronic and vibrational spectroscopy of the low-lying states of potassium mono-sulphide KS, and comparison in the series of MS (M = Li, Na, K, Rb, Cs) Hendaoui, Hamza; Linguerri, Roberto; Chambaud, Gilberte Taylor & Francis https://doi.org/10.6084/m9.figshare.7605014	text	January 2019

Similar Records

Correlation consistent basis sets for actinides. II. The atoms Ac and Np–Lr

Journal Article · Wed Aug 30 00:00:00 EDT 2017 · Journal of Chemical Physics · OSTI ID:1529220

Feng, Rulin; Peterson, Kirk A.

Correlation consistent basis sets for lanthanides: The atoms La–Lu

Journal Article · Sun Aug 07 00:00:00 EDT 2016 · Journal of Chemical Physics · OSTI ID:1529220

Lu, Qing

Correlation consistent basis sets for actinides. I. The Th and U atoms

Journal Article · Sat Feb 21 00:00:00 EST 2015 · Journal of Chemical Physics · OSTI ID:1529220

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Title: 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

Citation Formats

References (74)

Cited By (14)

Similar Records

Related Subjects