skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Application of the coupled-cluster CC( P ; Q ) approaches to the magnesium dimer

Journal Article · · Molecular Physics
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]
  1. Michigan State Univ., East Lansing, MI (United States). Dept. of Chemistry
  2. Michigan State Univ., East Lansing, MI (United States). Dept. of Chemistry; Michigan State Univ., East Lansing, MI (United States). Dept. of Physics and Astronomy
+ Show Author Affiliations

Several coupled-cluster approaches with an approximate treatment of connected triply or quadruply excited clusters, including the CCSD(T), CCSD(2)T, and CR-CC(2,3) corrections to CCSD, the active-space CCSDt and CCSDTq methods, and the CC(t;3) and CC(q;4) corrections to CCSDt and CCSDTq derived using the CC(P;Q) framework, and their CCSDT and CCSDTQ parents are applied to the ground-state potential curve and vibrational term values of the magnesium dimer. The correlation-consistent aug-cc-pV(n+d)Z and aug-cc-pwCVnZ (n = T and Q) basis sets are used. Among the noniterative triples corrections to CCSD, the CR-CC(2,3) approach performs the best, but, in analogy to the previously studied beryllium dimer [I. Magoulas et al., J. Phys. Chem. A 122, 1350 (2018)], the CC(t;3) and CC(q;4) methods outperform other employed approaches in reproducing the CCSDT and CCSDTQ data. Composite calculations combining the nearly all-electron CCSDT and valence CC(q;4) and CCSDTQ computations reproduce the experimentally resolved part of the vibrational spectrum of Mg2 to within ~1 cm-1 when the vibrational spacings are examined, while predicting five extra vibrational states near the dissociation threshold, which have not been experimentally resolved. The corresponding binding energies and equilibrium bond lengths are within a few cm-1 and 0.01 A from their experimentally derived values.

Research Organization:
Michigan State Univ., East Lansing, MI (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22), Chemical Sciences, Geosciences and Biosciences Division
Grant/Contract Number:
FG02-01ER15228
OSTI ID:
1593461
Journal Information:
Molecular Physics, Vol. 117, Issue 9-12; ISSN 0026-8976
Publisher:
Taylor & FrancisCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 9 works
Citation information provided by
Web of Science

References (103)

New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states journal January 2004
Left-eigenstate completely renormalized equation-of-motion coupled-cluster methods: Review of key concepts, extension to excited states of open-shell systems, and comparison with electron-attached and ionized approaches journal November 2009
Non-iterative corrections to extended coupled-cluster energies employing the generalized method of moments of coupled-cluster equations journal August 2005
MBPT studies of van der Waals molecules. III. The reliability of apparently accurate calculations for the magnesium dimer journal March 1986
Mo/ller–Plesset perturbation theory for van der Waals complexes bound by electron correlation effects: Ground states of the Ar and Mg dimers journal September 1987
Combined coupled-cluster and many-body perturbation theories journal January 2004
Beryllium disease: A clinical perspective journal February 1980
Breaking bonds with the state‐selective multireference coupled‐cluster method employing the single‐reference formalism journal January 1995
On the Use of the Cluster Expansion and the Technique of Diagrams in Calculations of Correlation Effects in Atoms and Molecules book January 2007
Small Magnesium Clusters: Between van der Waals and Valence Bonds journal April 2010
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples journal February 1982
Magnetic circular dichroism spectra of alkaline earth metal atoms, dimers, and aggregates in noble gas matrices journal June 1981
Two new classes of non-iterative coupled-cluster methods derived from the method of moments of coupled-cluster equations journal July 2006
Interactions in Diatomic Dimers Involving Closed-Shell Metals † journal December 2007
The active-space equation-of-motion coupled-cluster methods for excited electronic states: Full EOMCCSDt journal July 2001
The electronic structure of the ground and excited states of Mg+2 and Mg2  journal January 1977
Combining active-space coupled-cluster approaches with moment energy corrections via the CC( P ; Q ) methodology: connected quadruple excitations journal January 2017
Direct Absorption Studies of Jet-Cooled Metal Dimers: Magnesium and Cesium journal September 1992
Converging High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions journal November 2017
Laser photoluminescence spectra of diatomic magnesium (24Mg2 and 26Mg2) in solid argon at 12 K journal May 1978
Active-space coupled-cluster methods journal November 2010
Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mg n 0, ± 1 , n = 1–7 journal June 2016
Ultraviolet emission from magnesium atoms isolated in rare gas matrices journal December 1974
Polarizability and Long‐Range Interactions of Magnesium Atoms journal May 1971
The unique bonding characteristics of beryllium and the Group IIA metals journal April 2011
Correlation problems in atomic and molecular systems III. Rederivation of the coupled-pair many-electron theory using the traditional quantum chemical methodst journal July 1971
Active-space equation-of-motion coupled-cluster methods for excited states of radicals and other open-shell systems: EA-EOMCCSDt and IP-EOMCCSDt journal October 2005
Femtosecond two-photon photoassociation of hot magnesium atoms: A quantum dynamical study using thermal random phase wavefunctions journal October 2013
Short-range correlations in nuclear wave functions journal June 1960
A new implementation of the full CCSDT model for molecular electronic structure journal November 1988
First principles electron-correlated calculations of optical absorption in magnesium clusters journal November 2017
Profiling the binding motif between Be and Mg in the ground state via a single-reference coupled cluster method journal February 2015
Graphische Darstellung einiger bandenspektroskopischer Ergebnisse journal May 1932
Single reference coupled cluster calculations for weakly bound alkaline-earth metal dimers in the ground state: a useful perturbative scheme for an iterative triples correction journal January 2012
Absorption spectrum of the Mg2 molecule in solid rare gases journal October 1971
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
Rotational Dependence of Franck–Condon Factors in the System of 24 Mg 2 journal July 1972
Recent advances in electronic structure theory: Method of moments of coupled-cluster equations and renormalized coupled-cluster approaches journal October 2002
Long-range analysis of the internuclear potential of Mg2 journal December 1970
The A 1Σ u + system of Mg2 journal October 2014
The linked singles and doubles model: An approximate theory of electron correlation based on the coupled‐cluster ansatz journal October 1982
The equation-of-motion coupled-cluster method: Excitation energies of Be and CO journal December 1989
Spectre d'absorption de la vapeur de magnésium dans l'ultra-violet proche journal January 1964
Method of moments of coupled-cluster equations: a new formalism for designing accurate electronic structure methods for ground and excited states journal July 2004
The calculation of potential-energy curves from band-spectroscopic data journal November 1947
The active-space equation-of-motion coupled-cluster methods for excited electronic states: The EOMCCSDt approach journal November 2000
Short- and long-range binding of Be with Mg in the X 1 Σ + ground state and in the A 1 Π excited state journal September 2012
Merging Active-Space and Renormalized Coupled-Cluster Methods via the CC( P ; Q ) Formalism, with Benchmark Calculations for Singlet–Triplet Gaps in Biradical Systems journal September 2012
Raman spectrum of matrix isolated molecular magnesium species journal August 1978
Vibrational levels near dissociation in Mg 2 and long‐range forces journal October 1973
LEVEL: A computer program for solving the radial Schrödinger equation for bound and quasibound levels journal January 2017
State‐selective multireference coupled‐cluster theory employing the single‐reference formalism: Implementation and application to the H 8 model system journal April 1994
A state‐selective multireference coupled‐cluster theory employing the single‐reference formalism journal August 1993
The alkaline earth dimer cations (Be 2 + , Mg 2 + , Ca 2 + , Sr 2 + , and Ba 2 + ). Coupled cluster and full configuration interaction studies † journal June 2013
Über einige Potentialkurven des Quecksilberhydrids journal February 1933
Application of the CC( P ; Q ) Hierarchy of Coupled-Cluster Methods to the Beryllium Dimer journal January 2018
Absorption spectrum of the Mg 2 molecule journal April 1970
Embedding vs Supermolecular Strategies in Evaluating the Hydrogen-Bonding-Induced Shifts of Excitation Energies journal May 2011
New type of noniterative energy corrections for excited electronic states: Extension of the method of moments of coupled-cluster equations to the equation-of-motion coupled-cluster formalism journal August 2001
The full CCSDT model for molecular electronic structure journal June 1987
Vaporization of Inorganic Substances: B 2 O 3 , TeO 2 and Mg 3 N 2 journal February 1955
Discrete and continuous Franck Condon factors of the Mg 2 A 1 Σ + u – X 1 Σ + g system and their J dependence journal April 1977
The state-selective coupled cluster method for quasi-degenerate electronic states journal May 1998
Beryllium Dimer--Caught in the Act of Bonding journal May 2009
Extension of the Renormalized Coupled-Cluster Methods Exploiting Left Eigenstates of the Similarity-Transformed Hamiltonian to Open-Shell Systems:  A Benchmark Study † journal November 2007
Improved computational strategy for the state‐selective coupled‐cluster theory with semi‐internal triexcited clusters: Potential energy surface of the HF molecule journal December 1995
The potential energy curve for the X 1 Σ g + state of Mg 2 calculated with many‐body perturbation theory journal March 1978
Absorption spectra of matrix-isolated alkaline earth metal diatomic molecules journal January 1977
The implementation of the multireference coupled‐cluster method based on the single‐reference formalism journal March 1992
A b i n i t i o potential curve for Be 2 ( 1 Σ g + ) from the interacting correlated fragments method journal March 1980
The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties journal May 1993
The coupled‐cluster single, double, triple, and quadruple excitation method journal September 1992
Generating Molecular Rovibrational Coherence by Two-Photon Femtosecond Photoassociation of Thermally Hot Atoms journal December 2011
The potential energy curves of the X   1 Σ g + ground states of Mg 2 and Ca 2 using the interacting correlated fragments model journal December 1992
Zur Berechnung von Potentialkurven f�r zweiatomige Molek�le mit Hilfe von Spektraltermen journal March 1932
Single-reference, size-extensive, non-iterative coupled-cluster approaches to bond breaking and biradicals journal February 2006
III. On the molecular spectra of mercury, zinc, cadmium, magnesium, and thallium journal July 1931
Recursive intermediate factorization and complete computational linearization of the coupled-cluster single, double, triple, and quadruple excitation equations journal January 1991
Molecular bonding in Group IIA dimers Be 2 –Ba 2 journal August 1979
On the dissociation energy of Mg 2 journal May 1990
Extensive generalization of renormalized coupled-cluster methods journal February 2005
Multireference coupled‐cluster method using a single‐reference formalism journal January 1991
Photophysical properties of matrix‐isolated Mg 2 : Evidence for efficient predissociation journal March 1988
General atomic and molecular electronic structure system journal November 1993
Bound states of a many-particle system journal June 1958
Ab initio potential energy curves and binding energies of Ar 2 and Mg 2 journal February 1994
Ab initio calculations for the potential curves and spin-orbit coupling of Mg 2
  • Czuchaj, E.; Krośnicki, M.; Stoll, H.
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 107, Issue 1 https://doi.org/10.1007/s002140100296
journal December 2001
Renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed Hamiltonian journal December 2005
An electron pair operator approach to coupled cluster wave functions. Application to He 2 , Be 2 , and Mg 2 and comparison with CEPA methods journal April 1981
The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches journal July 2000
Biorthogonal moment expansions in coupled-cluster theory: Review of key concepts and merging the renormalized and active-space coupled-cluster methods journal June 2012
Coupled‐cluster method truncated at quadruples journal November 1991
Coupled-cluster methods with internal and semi-internal triply excited clusters: Vibrational spectrum of the HF molecule journal October 1999
Femtosecond coherent control of thermal photoassociation of magnesium atoms journal January 2011
Efficient computer implementation of the renormalized coupled-cluster methods: The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches journal December 2002
On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods journal December 1966
Matrix isolation of Mg2 and Mgn molecules in neon, argon, and nitrogen hosts journal June 1976
Scattering length of the ground-state Mg + Mg collision journal April 2002
Basis-set convergence of correlated calculations on water journal June 1997
Coupled-cluster methods with internal and semi-internal triply and quadruply excited clusters: CCSDt and CCSDtq approaches journal April 1999
Towards the one‐particle basis set limit of second‐order correlation energies: MP2‐R12 calculations on small Be n and Mg n clusters ( n =1–4) journal October 1993
In Search of the Relationship between Multiple Solutions Characterizing Coupled-Cluster Theories book October 2000
First principles electron-correlated calculations of optical absorption in magnesium clusters text January 2015

Similar Records

Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mgn0, ± 1,n = 1–7
Journal Article · Fri May 27 00:00:00 EDT 2016 · Journal of Physical Chemistry. C · OSTI ID:1593461
+4 more
High-level coupled-cluster energetics by Monte Carlo sampling and moment expansions: Further details and comparisons
Journal Article · Mon Mar 22 00:00:00 EDT 2021 · Journal of Chemical Physics · OSTI ID:1593461
Riddles of the structure and vibrational dynamics of HO3 resolved near the ab initio limit
Journal Article · Thu Sep 05 00:00:00 EDT 2019 · Journal of Chemical Physics · OSTI ID:1593461
+1 more

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS