The performance of explicitly correlated wavefunctions [CCSD(T)-F12b] in the computation of anharmonic vibrational frequencies
Ryan Fortenberry
Chemical Physics Letters, 2019
View PDFchevron_right
Toward anharmonic computations of vibrational spectra for large molecular systems
Malgorzata Biczysko, Ivan Carnimeo, Julien Bloino
View PDFchevron_right
A systematic study of molecular vibrational anharmonicity and vibration—rotation interaction by self-consistent-field higher-derivative methods. Asymmetric top molecules
Allen Clabo
Chemical Physics, 1988
View PDFchevron_right
Anharmonic force fields and perturbation theory in the interpretation of vibrational spectra of polyatomic molecules
Sergey Krasnoshchekov
2008
View PDFchevron_right
Anharmonic vibrational analysis of water with traditional and explicitly correlated coupled cluster methods
Kalju Kahn
The Journal of Chemical Physics, 2010
View PDFchevron_right
Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequency calculations
Stephan P. A. Sauer
Journal of molecular modeling, 2012
View PDFchevron_right
A benchmark coupled-cluster single, double, and triple excitation (CCSDT) study of the structure and harmonic vibrational frequencies of the ozone molecule
Rodney Bartlett
Chemical Physics Letters, 1991
View PDFchevron_right
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
View PDFchevron_right
Surprising performance for vibrational frequencies of the distinguishable clusters with singles and doubles (DCSD) and MP2.5 approximations
Gershom (Jan M.L.) Martin
View PDFchevron_right
Anharmonic vibrational frequency calculations for solvated molecules in the B3LYP Kohn–Sham basis set limit
Jakub Kaminsky
Vibrational Spectroscopy, 2012
View PDFchevron_right
Calculation of anharmonic vibrational spectroscopy of small biological molecules
B. Brauer
PhysChemComm, 2002
View PDFchevron_right
Approximate First-Principles Anharmonic Calculations of Polyatomic Spectra Using MP2 and B3LYP Potentials: Comparisons with Experiment
Tucker Carrington
The Journal of Physical Chemistry A, 2014
View PDFchevron_right
Possibilities and limitations of ab initio calculation of vibrational spectra
Peter Pulay
Journal of Molecular Structure, 1995
View PDFchevron_right
Ab initio calculation of anharmonic vibrational states of polyatomic systems: Electronic structure combined with vibrational self-consistent field
Galina Chaban
The Journal of Chemical Physics, 1999
View PDFchevron_right
Semiempirical calculations of molecular vibrational frequencies: The MNDO method
Michael McKee
Journal of Molecular Structure, 1978
View PDFchevron_right
Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation
Malgorzata Biczysko, Julien Bloino
Physical Chemistry Chemical Physics, 2014
View PDFchevron_right
Integrated computational approach to vibrationally resolved electronic spectra: Anisole as a test case
Malgorzata Biczysko, Julien Bloino
The Journal of Chemical Physics, 2008
View PDFchevron_right
Anharmonic vibrational eigenfunctions and infrared spectra from semiclassical molecular dynamics
Jaime Suarez
The Journal of chemical physics, 2018
View PDFchevron_right
Highly Accurate Quartic Force Fields, Vibrational Frequencies, and Spectroscopic Constants for Cyclic and Linear C 3 H 3 +
Xinchuan Huang
The Journal of Physical Chemistry A, 2011
View PDFchevron_right
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
View PDFchevron_right
Coupled-cluster connected quadruples and quintuples corrections to the harmonic vibrational frequencies and equilibrium bond distances of HF, N2, F2, and CO
Trygve Helgaker
View PDFchevron_right
Density functional theory predictions of anharmonicity and spectroscopic constants for diatomic molecules
Mutasem Sinnokrot
2001
View PDFchevron_right
The VCI-P code: an iterative variation-perturbation scheme for efficient computations of anharmonic vibrational levels and IR intensities of polyatomic molecules
Claude Pouchan
2010
View PDFchevron_right
An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane
Malgorzata Biczysko, Ivan Carnimeo
The Journal of Chemical Physics, 2013
View PDFchevron_right
Approximate calculation of anharmonic densities of vibrational states for very large molecules
Stefan Schmatz
Chemical Physics, 2008
View PDFchevron_right
Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers
Malgorzata Biczysko
Physical Chemistry Chemical Physics, 2014
View PDFchevron_right
A program suite for the calculation of ro-vibrational spectra of triatomic molecules
Jonathan Tennyson
Computer Physics Communications, 1989
View PDFchevron_right
The 1 3 A′ HCN and 1 3 A′ HCO + Vibrational Frequencies and Spectroscopic Constants from Quartic Force Fields
Ryan Fortenberry
The Journal of Physical Chemistry A, 2013
View PDFchevron_right
Anharmonic vibrational frequencies and vibrationally averaged structures and nuclear magnetic resonance parameters of FHF−
Murat Keçeli
The Journal of Chemical Physics, 2008
View PDFchevron_right
Franck-Condon factors based on anharmonic vibrational wave functions of polyatomic molecules
Suehiro Iwata
The Journal of Chemical Physics, 2006
View PDFchevron_right
Geometries and Vibrational Frequencies of Small Radicals: Performance of Coupled Cluster and More Approximate Methods
Samuel Arey
Journal of Chemical Theory and Computation, 2012
View PDFchevron_right
New parallel software (P_Anhar) for anharmonic vibrational calculations: Application to (CH3Li)2
Didier Begue, Claude Pouchan
Journal of Computational Chemistry, 2005
View PDFchevron_right
Polyad quantum numbers and multiple resonances in anharmonic vibrational studies of polyatomic molecules
Sergey Krasnoshchekov
The Journal of Chemical Physics, 2013
View PDFchevron_right
Calculating the vibrational spectra of molecules: An introduction for experimentalists with contemporary examples
Robert Meier
2007
View PDFchevron_right
On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation
Chiara Cappelli
Journal of Chemical Theory and Computation, 2010
View PDFchevron_right