The performance of explicitly correlated methods for the computation of anharmonic vibrational frequencies
Ryan Fortenberry
International Journal of Quantum Chemistry, 2019
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Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: application to H2O, N2H+, NO2+, and C2H2
Xinchuan Huang
The Journal of chemical physics, 2010
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Calculation of IR frequencies and intensities in electrical and mechanical anharmonicity approximations: Application to small water clusters
Didier Begue
The Journal of Chemical Physics, 2010
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Explicitly correlated SCF study of anharmonic vibrations in (H2O)2
Donald Shillady
International Journal of Quantum Chemistry, 2002
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Coupled cluster investigation of the vibrational and electronic second and third harmonic scattering hyperpolarizabilities of the water molecule
Benoît Champagne
The Journal of Chemical Physics, 2019
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The performance of explicitly correlated wavefunctions [CCSD(T)-F12b] in the computation of anharmonic vibrational frequencies
Ryan Fortenberry
Chemical Physics Letters, 2019
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Calculation of Vibrational Transition Frequencies and Intensities in Water Dimer: Comparison of Different Vibrational Approaches
Anna Chaban
Journal of Physical Chemistry A, 2008
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Statistical mechanically averaged molecular properties of liquid water calculated using the combined coupled cluster/molecular dynamics method
Kurt Mikkelsen
The Journal of Chemical Physics, 2006
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Communication: Convergence of anharmonic infrared intensities of hydrogen fluoride in traditional and explicitly correlated coupled cluster calculations
Kalju Kahn
The Journal of Chemical Physics, 2011
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Anharmonic vibrational frequency calculations for solvated molecules in the B3LYP Kohn–Sham basis set limit
Jakub Kaminsky
Vibrational Spectroscopy, 2012
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Direct vibrational self-consistent field method: Applications to H2O and H2CO
Tetsuya Taketsugu
The Journal of Chemical Physics, 2000
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Assessment of various density functionals and basis sets for the calculation of molecular anharmonic force fields
Daniel Boese
International Journal of Quantum Chemistry, 2005
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Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies
Malgorzata Biczysko, Julien Bloino
Journal of Chemical Theory and Computation, 2010
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On the Assessment of Some New Meta-Hybrid and Generalized Gradient Approximation Functionals for Calculations of Anharmonic Vibrational Frequency Shifts in Hydrogen-Bonded Dimers
Ljupco Pejov, Vancho Kocevski
Journal of Physical Chemistry
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Calculation of the O−H Stretching Vibrational Overtone Spectrum of the Water Dimer
Henrik Kjaergard
The Journal of Physical Chemistry A, 2008
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Surprising performance for vibrational frequencies of the distinguishable clusters with singles and doubles (DCSD) and MP2.5 approximations
Gershom (Jan M.L.) Martin
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Toward anharmonic computations of vibrational spectra for large molecular systems
Malgorzata Biczysko, Ivan Carnimeo, Julien Bloino
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Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequency calculations
Stephan P. A. Sauer
Journal of molecular modeling, 2012
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On the Contribution of Vibrational Anharmonicity to the Binding Energies of Water Clusters
Kenneth D. Jordan
The Journal of Physical Chemistry A, 2005
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Structure and vibrational spectra of small water clusters from first principles simulations
Jianmin Yuan Yuan
The Journal of Chemical Physics, 2010
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The anharmonic force field of ethylene, C2H4, by means of accurate ab initio calculations
Gershom Martin
The Journal of Chemical Physics, 1995
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Fast coupled-cluster singles and doubles for extended systems: Application to the anharmonic vibrational frequencies of polyethylene in theΓapproximation
Murat Keçeli
Physical Review B, 2010
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Application of renormalized coupled-cluster methods to potential function of water
António Varandas
Theoretical Chemistry Accounts, 2008
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Coupled Cluster/Molecular Mechanics Method: Implementation and Application to Liquid Water
Anders Almlund Osted
The Journal of Physical Chemistry A, 2003
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Geometries and Vibrational Frequencies of Small Radicals: Performance of Coupled Cluster and More Approximate Methods
Samuel Arey
Journal of Chemical Theory and Computation, 2012
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Basis-set convergence of correlated calculations on water
Trygve Helgaker
Journal of Chemical Physics, 1997
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Performance of polarization-consistent vs. correlation-consistent basis sets for CCSD(T) prediction of water dimer interaction energy
Adrianna Mnich
Journal of Molecular Modeling, 2019
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Tailored coupled cluster singles and doubles method applied to calculations on molecular structure and harmonic vibrational frequencies of ozone
Osamu Hino
The Journal of Chemical Physics, 2006
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BSSE-corrected geometry and harmonic and anharmonic vibrational frequencies of formamide-water and formamide-formamide dimers
Attila Bende
International Journal of Quantum Chemistry, 2005
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Electrostatically Embedded Many-Body Correlation Energy, with Applications to the Calculation of Accurate Second-Order Møller−Plesset Perturbation Theory Energies for Large Water Clusters
Donald Truhlar
Journal of Chemical Theory and Computation, 2007
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The Dependence of the Internal Vibrational Frequencies of Liquid Water on Central Force Potentials
Gábor Jancsó
Zeitschrift für Naturforschung A, 1983
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Site-specific vibrational spectral signatures of water molecules in the magic H 3 O + (H 2 O) 20 and Cs + (H 2 O) 20 clusters
Mark Johnson
Proceedings of the National Academy of Sciences, 2014
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Performance of different density functionals for the calculation of vibrational frequencies with vibrational coupled cluster method in bosonic representation
Dr. Lalitha ravichandran
Theoretical Chemistry Accounts, 2017
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Small Clusters of Water Molecules Using Density Functional Theory
Dario Estrin
The Journal of Physical Chemistry, 1996
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Approximating the basis set dependence of coupled cluster calculations: Evaluation of perturbation theory approximations for stable molecules
Thom Dunning
The Journal of Chemical Physics, 2000
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