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

Title: On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer

Journal Article · · The Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4913766· OSTI ID:1228117
 [1];  [1]
  1. Physical Sciences Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, P.O. Box 999, MS K1-83, Richland, Washington 99352, USA
+ Show Author Affiliations

Sponsoring Organization:
USDOE
OSTI ID:
1228117
Journal Information:
The Journal of Chemical Physics, Journal Name: The Journal of Chemical Physics Vol. 142 Journal Issue: 9; ISSN 0021-9606
Publisher:
American Institute of PhysicsCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 38 works
Citation information provided by
Web of Science

References (54)

Some difficulties in computing BSSE-corrected potential surfaces of chemical reactions journal December 1998
Accurate determination of the binding energy of the formic acid dimer: The importance of geometry relaxation journal February 2014
Electronic wave functions for atoms: II. Some aspects of the convergence of the configuration interaction expansion for the ground states of the He isoelectronic series journal January 1970
Limiting values for Mo/ller–Plesset second‐order correlation energies of polyatomic systems: A benchmark study on Ne, HF, H 2 O, N 2 , and He...He journal April 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
Benchmark calculations with correlated molecular wave functions. X. Comparison with “exact” MP2 calculations on Ne, HF, H2O, and N2 journal June 1997
On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer journal March 2015
A possible definition of basis set superposition error journal January 1994
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples journal February 1982
Dangers of counterpoise corrected hypersurfaces. Advantages of basis set superposition improvement journal February 1998
Mind the basis set superposition error journal August 2010
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal January 1989
Vibrational spectroscopy of cis- and trans-formic acid in solid argon journal May 2003
The use of systematic sequences of wave functions for estimating the complete basis set, full configuration interaction limit in water journal May 1993
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions journal May 1992
A Road Map for the Calculation of Molecular Binding Energies journal October 2000
On the role of the distortion energy in the a b i n i t i o calculated dimerization energy of formic acid journal November 1978
An efficient internally contracted multiconfiguration–reference configuration interaction method journal November 1988
The coupled‐cluster single, double, triple, and quadruple excitation method journal September 1992
Many-body perturbation theory, coupled-pair many-electron theory, and the importance of quadruple excitations for the correlation problem journal November 1978
Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon journal December 1996
Benchmark calculations with correlated molecular wave functions. III. Configuration interaction calculations on first row homonuclear diatomics journal December 1993
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations journal September 2010
Benchmark calculations with correlated molecular wave functions. V. The determination of accurate ab initio intermolecular potentials for He 2 , Ne 2 , and Ar 2 journal February 1994
State of the Art in Counterpoise Theory journal November 1994
Short-range correlations in nuclear wave functions journal June 1960
Benchmark calculations with correlated molecular wave functions. I. Multireference configuration interaction calculations for the second row diatomic hydrides journal August 1993
Non-empirical molecular orbital calculations on the protonation of carbon monoxide journal March 1969
Proton affinities of ammonia, water, and hydrogen fluoride and their anions: a quest for the basis-set limit using the Dunning augmented correlation-consistent basis sets journal January 1993
Benchmark calculations with correlated molecular wave functions. II. Configuration interaction calculations on first row diatomic hydrides journal August 1993
Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: Dispersion, induction, and basis set superposition error journal October 2012
An efficient method for the evaluation of coupling coefficients in configuration interaction calculations journal April 1988
Anharmonic vibrational properties by a fully automated second-order perturbative approach journal January 2005
Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. II. Second‐order Mo/ller–Plesset (MP2‐R12) calculations on closed‐shell atoms journal February 1991
Benchmark Theoretical Study of the π–π Binding Energy in the Benzene Dimer journal May 2014
Application of systematic sequences of wave functions to the water dimer journal April 1992
Accurate calculation of the attractive interaction of two ground state helium atoms journal October 1973
Vibrational zero-point energies and thermodynamic functions beyond the harmonic approximation journal February 2004
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
Efficient Procedure for the Numerical Calculation of Harmonic Vibrational Frequencies Based on Internal Coordinates journal March 2013
On the importance of the fragment relaxation energy terms in the estimation of the basis set superposition error correction to the intermolecular interaction energy journal June 1996
Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon journal September 1995
The basis set superposition error in correlated electronic structure calculations journal January 1986
Can the Counterpoise Correction for Basis Set Superposition Effect Be Justified? journal November 2013
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 journal December 2002
Theoretical estimate of the enthalpy of formation of sulfhydryl radical (HSO) and HSO-SOH isomerization energy journal January 1993
Electron correlation contribution to the hydrogen bond in hydrogen fluoride dimer journal June 1993
Basis-set effects on computed acid-base interaction energies using the Dunning correlation-consistent polarized split-valence basis sets journal April 1994
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
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors journal October 1970
Communication: The highest frequency hydrogen bond vibration and an experimental value for the dissociation energy of formic acid dimer journal April 2012
Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited journal June 2001
Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton journal April 1999
Theoretical studies of sulfurous species of importance in atmospheric chemistry. 1. Characterization of the mercaptooxy (HSO) and hydroxythio (SOH) isomers journal June 1993

Similar Records

On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer
Journal Article · Sat Mar 07 00:00:00 EST 2015 · Journal of Chemical Physics · OSTI ID:1228117
On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer
Journal Article · Sat Mar 07 00:00:00 EST 2015 · Journal of Chemical Physics, 142(9):094311 · OSTI ID:1228117
Balance of Attraction and Repulsion in Nucleic-Acid Base Stacking: CCSD(T)/Complete-Basis-Set-Limit Calculations on Uracil Dimer and a Comparison with the Force-Field Description
Journal Article · Tue Jun 09 00:00:00 EDT 2009 · Journal of Chemical Theory and Computation, 5(6):1524-1544 · OSTI ID:1228117
+2 more

Related Subjects