Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde

Morgan, W. James; Matthews, Devin A.; Ringholm, Magnus; Agarwal, Jay; Gong, Justin Z.; Ruud, Kenneth; Allen, Wesley D.; Stanton, John F.; Schaefer, III, Henry F.

doi:10.1021/acs.jctc.7b01138

Title: Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde

Journal Article · Fri Feb 23 00:00:00 EST 2018 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.7b01138· OSTI ID:1468297

^[1]; Matthews, Devin A. ^[2]; Ringholm, Magnus ^[3];

^[1]; Gong, Justin Z. ^[2]; Ruud, Kenneth ^[3]; Allen, Wesley D. ^[1];

^[4];

^[1]

Univ. of Georgia, Athens, GA (United States)
Univ. of Texas at Austin, Austin, TX (United States)
Univ. of Tromso - The Arctic Univ. of Norway, Tromso (Norway)
Univ. of Florida, Gainesville, FL (United States)

Here, geometric energy derivatives which rely on core-corrected focal-point energies extrapolated to the complete basis set (CBS) limit of coupled cluster theory with iterative and noniterative quadruple excitations, CCSDTQ and CCSDT(Q), are used as elements of molecular gradients and, in the case of CCSDT(Q), expansion coefficients of an anharmonic force field. These gradients are used to determine the CCSDTQ/CBS and CCSDT(Q)/CBS equilibrium structure of the S₀ ground state of H₂CO where excellent agreement is observed with previous work and experimentally derived results. A fourth-order expansion about this CCSDT(Q)/CBS reference geometry using the same level of theory produces an exceptional level of agreement to spectroscopically observed vibrational band origins with a MAE of 0.57 cm^–1. Second-order vibrational perturbation theory (VPT2) and variational discrete variable representation (DVR) results are contrasted and discussed. Vibration–rotation, anharmonicity, and centrifugal distortion constants from the VPT2 analysis are reported and compared to previous work. Additionally, an initial application of a sum-over-states fourth-order vibrational perturbation theory (VPT4) formalism is employed herein, utilizing quintic and sextic derivatives obtained with a recursive algorithmic approach for response theory.

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Research Organization:: Univ. of Georgia, Athens, GA (United States)

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

Grant/Contract Number:: SC0018412

OSTI ID:: 1468297

Journal Information:: Journal of Chemical Theory and Computation, Vol. 14, Issue 3; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 29 works

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References (115)

An accurate quartic force field for formaldehyde Burleigh, Darin C.; McCoy, Anne B.; Sibert, Edwin L. The Journal of Chemical Physics, Vol. 104, Issue 2 https://doi.org/10.1063/1.471531	journal	January 1996
The vibrations of formaldehyde Carter, Stuart; Pinnavaia, Nadja; Handy, Nicholas C. Chemical Physics Letters, Vol. 240, Issue 5-6 https://doi.org/10.1016/0009-2614(95)00619-F	journal	July 1995
The Geometry of Formaldehyde Carter, Stuart; Handy, Nicholas C. Journal of Molecular Spectroscopy, Vol. 179, Issue 1 https://doi.org/10.1006/jmsp.1996.0184	journal	September 1996
A new “spectroscopic” potential energy surface for formaldehyde in its ground electronic state Yachmenev, Andrey; Yurchenko, Sergei N.; Jensen, Per The Journal of Chemical Physics, Vol. 134, Issue 24 https://doi.org/10.1063/1.3599927	journal	June 2011
High-Accuracy ab Initio Rotation-Vibration Transitions for Water Polyansky, O. L. Science, Vol. 299, Issue 5606 https://doi.org/10.1126/science.1079558	journal	January 2003
On equilibrium structures of the water molecule Császár, Attila G.; Czakó, Gábor; Furtenbacher, Tibor The Journal of Chemical Physics, Vol. 122, Issue 21 https://doi.org/10.1063/1.1924506	journal	June 2005
CVRQD ab initio ground-state adiabatic potential energy surfaces for the water molecule Barletta, Paolo; Shirin, Sergei V.; Zobov, Nikolai F. The Journal of Chemical Physics, Vol. 125, Issue 20 https://doi.org/10.1063/1.2378766	journal	November 2006
Performance of W4 theory for spectroscopic constants and electrical properties of small molecules Karton, Amir; Martin, Jan M. L. The Journal of Chemical Physics, Vol. 133, Issue 14 https://doi.org/10.1063/1.3489113	journal	October 2010
A global potential energy surface and dipole moment surface for silane Owens, Alec; Yurchenko, Sergei N.; Yachmenev, Andrey The Journal of Chemical Physics, Vol. 143, Issue 24 https://doi.org/10.1063/1.4938563	journal	December 2015
Calculation of rotation-vibration energy levels of the ammonia molecule based on an ab initio potential energy surface Polyansky, Oleg L.; Ovsyannikov, Roman I.; Kyuberis, Aleksandra A. Journal of Molecular Spectroscopy, Vol. 327 https://doi.org/10.1016/j.jms.2016.08.003	journal	September 2016
Full-Dimensional Potential Energy and Dipole Moment Surfaces of GeH ₄ Molecule and Accurate First-Principle Rotationally Resolved Intensity Predictions in the Infrared Nikitin, A. V.; Rey, M.; Rodina, A. The Journal of Physical Chemistry A, Vol. 120, Issue 45 https://doi.org/10.1021/acs.jpca.6b07732	journal	November 2016
First fully ab initio potential energy surface of methane with a spectroscopic accuracy Nikitin, A. V.; Rey, M.; Tyuterev, Vl. G. The Journal of Chemical Physics, Vol. 145, Issue 11 https://doi.org/10.1063/1.4961973	journal	September 2016
In pursuit of the ab initio limit for conformational energy prototypes Császár, Attila G.; Allen, Wesley D.; Schaefer, Henry F. The Journal of Chemical Physics, Vol. 108, Issue 23 https://doi.org/10.1063/1.476449	journal	June 1998
Characterization of the X ̃ ¹ A ’ state of isocyanic acid East, Allan L. L.; Johnson, Christopher S.; Allen, Wesley D. The Journal of Chemical Physics, Vol. 98, Issue 2 https://doi.org/10.1063/1.464298	journal	January 1993
The heat of formation of NCO East, Allan L. L.; Allen, Wesley D. The Journal of Chemical Physics, Vol. 99, Issue 6 https://doi.org/10.1063/1.466062	journal	September 1993
Revisitation of Nonorthogonal Spin Adaptation in Coupled Cluster Theory Matthews, Devin A.; Gauss, Jürgen; Stanton, John F. Journal of Chemical Theory and Computation, Vol. 9, Issue 6 https://doi.org/10.1021/ct301024v	journal	May 2013
The full CCSDT model for molecular electronic structure Noga, Jozef; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 86, Issue 12 https://doi.org/10.1063/1.452353	journal	June 1987
Erratum: The full CCSDT model for molecular electronic structure [J. Chem. Phys. 8 6 , 7041 (1987)] Noga, J.; Bartlett, R. J. The Journal of Chemical Physics, Vol. 89, Issue 5 https://doi.org/10.1063/1.455742	journal	September 1988
Coupled‐cluster method truncated at quadruples Oliphant, Nevin; Adamowicz, Ludwik The Journal of Chemical Physics, Vol. 95, Issue 9 https://doi.org/10.1063/1.461534	journal	November 1991
The coupled‐cluster single, double, triple, and quadruple excitation method Kucharski, Stanislaw A.; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 97, Issue 6 https://doi.org/10.1063/1.463930	journal	September 1992
Coupled-cluster methods including noniterative corrections for quadruple excitations Bomble, Yannick J.; Stanton, John F.; Kállay, Mihály The Journal of Chemical Physics, Vol. 123, Issue 5 https://doi.org/10.1063/1.1950567	journal	August 2005
Non-orthogonal spin-adaptation of coupled cluster methods: A new implementation of methods including quadruple excitations Matthews, Devin A.; Stanton, John F. The Journal of Chemical Physics, Vol. 142, Issue 6 https://doi.org/10.1063/1.4907278	journal	February 2015
Accelerating the convergence of higher-order coupled cluster methods Matthews, Devin A.; Stanton, John F. The Journal of Chemical Physics, Vol. 143, Issue 20 https://doi.org/10.1063/1.4936241	journal	November 2015
Stimulated emission spectroscopy: A complete set of vibrational constants for X ̃ ¹ A ₁ formaldehyde Reisner, David E.; Field, Robert W.; Kinsey, James L. The Journal of Chemical Physics, Vol. 80, Issue 12 https://doi.org/10.1063/1.446677	journal	June 1984
Stark level‐crossing spectroscopy of S ₀ formaldehyde eigenstates at the dissociation threshold Polik, William F.; Guyer, Dean R.; Moore, C. Bradley The Journal of Chemical Physics, Vol. 92, Issue 6 https://doi.org/10.1063/1.457857	journal	March 1990
Eigenstate‐resolved unimolecular reaction dynamics: Ergodic character of S ₀ formaldehyde at the dissociation threshold Polik, William F.; Guyer, Dean R.; Miller, William H. The Journal of Chemical Physics, Vol. 92, Issue 6 https://doi.org/10.1063/1.457858	journal	March 1990
Pure vibrational spectroscopy of S ₀ formaldehyde by dispersed fluorescence Bouwens, Rychard J.; Hammerschmidt, Jon A.; Grzeskowiak, Martha M. The Journal of Chemical Physics, Vol. 104, Issue 2 https://doi.org/10.1063/1.470844	journal	January 1996
High accuracy measurements on the ground state rotational spectrum of formaldehyde (H2CO) up to 2 THzElectronic supplementary information (ESI) available: Newly measured pure rotational transitions. See http://www.rsc.org/suppdata/cp/b3/b301657a/ Brünken, S.; Müller, H. S. P.; Lewen, F. Physical Chemistry Chemical Physics, Vol. 5, Issue 8 https://doi.org/10.1039/b301657a	journal	March 2003
FTFIR-spectrum of the ground state of D2CO Lohilahti, Jarmo; Horneman, Veli-Matti Journal of Molecular Spectroscopy, Vol. 228, Issue 1 https://doi.org/10.1016/j.jms.2004.06.010	journal	November 2004
The HITRAN2016 molecular spectroscopic database Gordon, I. E.; Rothman, L. S.; Hill, C. Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 203 https://doi.org/10.1016/j.jqsrt.2017.06.038	journal	December 2017
Spectroscopy of the formaldehyde isotopomer H213CO in the microwave to terahertz region Müller, H. S. P.; Gendriesch, R.; Margulès, L. Physical Chemistry Chemical Physics, Vol. 2, Issue 15 https://doi.org/10.1039/b002819n	journal	January 2000
The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms Puzzarini, Cristina; Heckert, Miriam; Gauss, Jürgen The Journal of Chemical Physics, Vol. 128, Issue 19 https://doi.org/10.1063/1.2912941	journal	May 2008
The ab initio limit quartic force field of BH ₃ Schuurman, Michael S.; Allen, Wesley D.; Schaefer, Henry F. Journal of Computational Chemistry, Vol. 26, Issue 11 https://doi.org/10.1002/jcc.20238	journal	August 2005
A procedure for computing accurate ab initio quartic force fields: Application to HO2+ and H2O Huang, Xinchuan; Lee, Timothy J. The Journal of Chemical Physics, Vol. 129, Issue 4 https://doi.org/10.1063/1.2957488	journal	July 2008
Accurate ab initio quartic force fields for NH[sub 2]−] and CCH[sup −] and rovibrational spectroscopic constants for their isotopologs Huang, Xinchuan; Lee, Timothy J. The Journal of Chemical Physics, Vol. 131, Issue 10 https://doi.org/10.1063/1.3212560	journal	January 2009
The trans -HOCO radical: Quartic force fields, vibrational frequencies, and spectroscopic constants Fortenberry, Ryan C.; Huang, Xinchuan; Francisco, Joseph S. The Journal of Chemical Physics, Vol. 135, Issue 13 https://doi.org/10.1063/1.3643336	journal	October 2011
Quartic force fields for excited electronic states: Rovibronic reference data for the 1 2A′ and 1 2A″ states of the isoformyl radical, HOC Morgan, W. James; Fortenberry, Ryan C. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 135 https://doi.org/10.1016/j.saa.2014.07.082	journal	January 2015
A general, recursive, and open-ended response code Ringholm, Magnus; Jonsson, Dan; Ruud, Kenneth Journal of Computational Chemistry, Vol. 35, Issue 8 https://doi.org/10.1002/jcc.23533	journal	February 2014
Benchmark calculations with correlated molecular wave functions. VII. Binding energy and structure of the HF dimer Peterson, Kirk A.; Dunning, Thom H. The Journal of Chemical Physics, Vol. 102, Issue 5 https://doi.org/10.1063/1.468725	journal	February 1995
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
Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited Dunning, Thom H.; Peterson, Kirk A.; Wilson, Angela K. The Journal of Chemical Physics, Vol. 114, Issue 21 https://doi.org/10.1063/1.1367373	journal	June 2001
The use of systematic sequences of wave functions for estimating the complete basis set, full configuration interaction limit in water Feller, David The Journal of Chemical Physics, Vol. 98, Issue 9 https://doi.org/10.1063/1.464749	journal	May 1993
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
Importance of Angular Correlations between Atomic Electrons Schwartz, Charles Physical Review, Vol. 126, Issue 3 https://doi.org/10.1103/PhysRev.126.1015	journal	May 1962
Rates of convergence of the partial‐wave expansions of atomic correlation energies Kutzelnigg, Werner; Morgan, John D. The Journal of Chemical Physics, Vol. 96, Issue 6 https://doi.org/10.1063/1.462811	journal	March 1992
Erratum: Rates of convergence of the partial‐wave expansions of atomic correlation energies [J. Chem. Phys. 96 , 4484 (1992)] Kutzelnigg, W.; Morgan, J. D. The Journal of Chemical Physics, Vol. 97, Issue 11 https://doi.org/10.1063/1.463358	journal	December 1992
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
The atomization energy and proton affinity of NH3. An ab initio calibration study Martin, Jan M. L.; Lee, Timothy J. Chemical Physics Letters, Vol. 258, Issue 1-2 https://doi.org/10.1016/0009-2614(96)00658-6	journal	August 1996
The extrapolation of one-electron basis sets in electronic structure calculations: How it should work and how it can be made to work Schwenke, David W. The Journal of Chemical Physics, Vol. 122, Issue 1 https://doi.org/10.1063/1.1824880	journal	January 2005
HEAT: High accuracy extrapolated ab initio thermochemistry Tajti, Attila; Szalay, Péter G.; Császár, Attila G. The Journal of Chemical Physics, Vol. 121, Issue 23 https://doi.org/10.1063/1.1811608	journal	December 2004
High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification Bomble, Yannick J.; Vázquez, Juana; Kállay, Mihály The Journal of Chemical Physics, Vol. 125, Issue 6 https://doi.org/10.1063/1.2206789	journal	August 2006
High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview Harding, Michael E.; Vázquez, Juana; Ruscic, Branko The Journal of Chemical Physics, Vol. 128, Issue 11 https://doi.org/10.1063/1.2835612	journal	March 2008
Psi4: an open-source ab initio electronic structure program : Psi4: an electronic structure program Turney, Justin M.; Simmonett, Andrew C.; Parrish, Robert M. Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 4 https://doi.org/10.1002/wcms.93	journal	October 2011
Approximate relativistic corrections to atomic radial wave functions* Cowan, Robert D.; Griffin, Donald C. Journal of the Optical Society of America, Vol. 66, Issue 10 https://doi.org/10.1364/JOSA.66.001010	journal	January 1976
Analytic second derivatives in high-order many-body perturbation and coupled-cluster theories: Computational considerations and applications Stanton, John F.; Gauss, Jurgen International Reviews in Physical Chemistry, Vol. 19, Issue 1 https://doi.org/10.1080/014423500229864	journal	January 2000
Analytic evaluation of the dipole Hessian matrix in coupled-cluster theory Jagau, Thomas-C.; Gauss, Jürgen; Ruud, Kenneth The Journal of Chemical Physics, Vol. 139, Issue 15 https://doi.org/10.1063/1.4824715	journal	October 2013
Molecular equilibrium geometries based on coupled-cluster calculations including quadruple excitations Heckert, Miriam; KÁllay ‡, MihÁly; Gauss †, Jürgen Molecular Physics, Vol. 103, Issue 15-16 https://doi.org/10.1080/00268970500083416	journal	August 2005
Basis-set extrapolation techniques for the accurate calculation of molecular equilibrium geometries using coupled-cluster theory Heckert, Miriam; Kállay, Mihály; Tew, David P. The Journal of Chemical Physics, Vol. 125, Issue 4 https://doi.org/10.1063/1.2217732	journal	July 2006
An Accurate ab Initio Quartic Force Field for Formaldehyde and Its Isotopomers Martin, J. M. L.; Lee, T. J.; Taylor, P. R. Journal of Molecular Spectroscopy, Vol. 160, Issue 1 https://doi.org/10.1006/jmsp.1993.1161	journal	July 1993
Calibration-quality adiabatic potential energy surfaces for H3+ and its isotopologues Pavanello, Michele; Adamowicz, Ludwik; Alijah, Alexander The Journal of Chemical Physics, Vol. 136, Issue 18 https://doi.org/10.1063/1.4711756	journal	May 2012
Spectroscopy of H ₃ ⁺ based on a new high-accuracy global potential energy surface Polyansky, Oleg L.; Alijah, Alexander; Zobov, Nikolai F. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 370, Issue 1978 https://doi.org/10.1098/rsta.2012.0014	journal	November 2012
An accurate quartic force field and vibrational frequencies for HNO and DNO Dateo, Christopher E.; Lee, Timothy J.; Schwenke, David W. The Journal of Chemical Physics, Vol. 101, Issue 7 https://doi.org/10.1063/1.467301	journal	October 1994
General derivative relations for anharmonic force fields Allen, Wesley D.; CsÁSzÁR, Attila G.; Szalay, Viktor Molecular Physics, Vol. 89, Issue 5 https://doi.org/10.1080/002689796173138	journal	December 1996
A density matrix-based quasienergy formulation of the Kohn–Sham density functional response theory using perturbation- and time-dependent basis sets Thorvaldsen, Andreas J.; Ruud, Kenneth; Kristensen, Kasper The Journal of Chemical Physics, Vol. 129, Issue 21 https://doi.org/10.1063/1.2996351	journal	December 2008
The Dalton quantum chemistry program system: The Dalton program Aidas, Kestutis; Angeli, Celestino; Bak, Keld L. Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 3 https://doi.org/10.1002/wcms.1172	journal	September 2013
GEN1INT: A unified procedure for the evaluation of one-electron integrals over Gaussian basis functions and their geometric derivatives Gao, Bin; Thorvaldsen, Andreas J.; Ruud, Kenneth International Journal of Quantum Chemistry, Vol. 111, Issue 4 https://doi.org/10.1002/qua.22886	journal	August 2010
A unified scheme for the calculation of differentiated and undifferentiated molecular integrals over solid-harmonic Gaussians Reine, Simen; Tellgren, Erik; Helgaker, Trygve Physical Chemistry Chemical Physics, Vol. 9, Issue 34 https://doi.org/10.1039/b705594c	journal	January 2007
Linear response calculations for large scale multiconfiguration self‐consistent field wave functions Jo/rgensen, Poul; Jensen, Hans Jo/rgen Aagaard; Olsen, Jeppe The Journal of Chemical Physics, Vol. 89, Issue 6 https://doi.org/10.1063/1.454885	journal	September 1988
Efficient elimination of response parameters in molecular property calculations for variational and nonvariational energies Kristensen, Kasper; Jørgensen, Poul; Thorvaldsen, Andreas J. The Journal of Chemical Physics, Vol. 129, Issue 21 https://doi.org/10.1063/1.3023123	journal	December 2008
Higher Order Rotation‐Vibration Energies of Polyatomic Molecules. IV Amat, Gilbert; Nielsen, Harald H. The Journal of Chemical Physics, Vol. 29, Issue 3 https://doi.org/10.1063/1.1744557	journal	September 1958
Theoretical studies of vibrationally excited polyatomic molecules using canonical Van Vleck perturbation theory Sibert, Edwin L. The Journal of Chemical Physics, Vol. 88, Issue 7 https://doi.org/10.1063/1.453797	journal	April 1988
Numerical-Analytic Implementation of the Higher-Order Canonical Van Vleck Perturbation Theory for the Interpretation of Medium-Sized Molecule Vibrational Spectra Krasnoshchekov, Sergey V.; Isayeva, Elena V.; Stepanov, Nikolay F. The Journal of Physical Chemistry A, Vol. 116, Issue 14 https://doi.org/10.1021/jp211400w	journal	March 2012
The prediction of molecular equilibrium structures by the standard electronic wave functions Helgaker, Trygve; Gauss, Jürgen; Jo/rgensen, Poul The Journal of Chemical Physics, Vol. 106, Issue 15 https://doi.org/10.1063/1.473634	journal	April 1997
The CO molecule: the role of basis set and correlation treatment in the calculation of molecular properties Peterson, Kirk A.; Dunning, Thom H. Journal of Molecular Structure: THEOCHEM, Vol. 400 https://doi.org/10.1016/S0166-1280(97)90271-2	journal	July 1997
Molecular Geometries at Sixth Order Møller−Plesset Perturbation Theory. At What Order Does MP Theory Give Exact Geometries? He, Yuan; Cremer, Dieter The Journal of Physical Chemistry A, Vol. 104, Issue 32 https://doi.org/10.1021/jp0014770	journal	August 2000
The accurate determination of molecular equilibrium structures Bak, Keld L.; Gauss, Jürgen; Jørgensen, Poul The Journal of Chemical Physics, Vol. 114, Issue 15 https://doi.org/10.1063/1.1357225	journal	April 2001
Exact geometries from quantum chemical calculations Cremer, Dieter; Kraka, Elfi; He, Yuan Journal of Molecular Structure, Vol. 567-568 https://doi.org/10.1016/S0022-2860(01)00560-9	journal	June 2001
A priori calculation of molecular properties to chemical accuracy Helgaker, Trygve; Ruden, Torgeir A.; Jørgensen, Poul Journal of Physical Organic Chemistry, Vol. 17, Issue 11 https://doi.org/10.1002/poc.841	journal	August 2004
CCSDT calculations of molecular equilibrium geometries Halkier, Asger; Jørgensen, Poul; Gauss, Jürgen Chemical Physics Letters, Vol. 274, Issue 1-3 https://doi.org/10.1016/S0009-2614(97)00652-0	journal	August 1997
Communication: The performance of non-iterative coupled cluster quadruples models Eriksen, Janus J.; Matthews, Devin A.; Jørgensen, Poul The Journal of Chemical Physics, Vol. 143, Issue 4 https://doi.org/10.1063/1.4927247	journal	July 2015
Experimental, semi-experimental and *ab initio* equilibrium structures Demaison, J. Molecular Physics, Vol. 105, Issue 23-24 https://doi.org/10.1080/00268970701765811	journal	December 2007
Magnetic interactions in molecules and an analysis of molecular electronic charge distribution from magnetic parameters Flygare, W. H. Chemical Reviews, Vol. 74, Issue 6 https://doi.org/10.1021/cr60292a003	journal	December 1974
The Molecular Zeeman Effect of Imines. I. Methanimine, its Molecular g-Tensor, its Magnetic Susceptibility Anisotropies, its Molecular Electric Quadrupole Moment, its Electric Field Gradient at the Nitrogen Nucleus, and its Nitrogen Spin-Rotation Coupling Krause, H.; Sutter, D. H. Zeitschrift für Naturforschung A, Vol. 44, Issue 11 https://doi.org/10.1515/zna-1989-1106	journal	November 1989
Submillimeterwave spectrum of CH2PH and equilibrium structures of CH2PH and CH2NH Margulès, L.; Demaison, J.; Sreeja, P. B. Journal of Molecular Spectroscopy, Vol. 238, Issue 2 https://doi.org/10.1016/j.jms.2006.05.008	journal	August 2006
Basis set convergence for geometry and harmonic frequencies. Are h functions enough? Martin, Jan M. L.; Taylor, Peter R. Chemical Physics Letters, Vol. 225, Issue 4-6 https://doi.org/10.1016/0009-2614(94)87114-0	journal	August 1994
On the effect of core correlation on the geometry and harmonic frequencies of small polyatomic molecules Martin, Jan M. L. Chemical Physics Letters, Vol. 242, Issue 3 https://doi.org/10.1016/0009-2614(95)00747-R	journal	August 1995
Basis Set Limit CCSD(T) Harmonic Vibrational Frequencies ^† Tew, David P.; Klopper, Wim; Heckert, Miriam The Journal of Physical Chemistry A, Vol. 111, Issue 44 https://doi.org/10.1021/jp070851u	journal	November 2007
Coupled-cluster connected quadruples and quintuples corrections to the harmonic vibrational frequencies and equilibrium bond distances of HF, N2, F2, and CO Ruden, Torgeir A.; Helgaker, Trygve; Jørgensen, Poul The Journal of Chemical Physics, Vol. 121, Issue 12 https://doi.org/10.1063/1.1780155	journal	September 2004
Factors Contributing to the Accuracy of Harmonic Force Field Calculations for Water Cortez, Michael H.; Brinkmann, Nicole R.; Polik, William F. Journal of Chemical Theory and Computation, Vol. 3, Issue 4 https://doi.org/10.1021/ct600347e	journal	May 2007
Analytic second derivatives for general coupled-cluster and configuration-interaction models Kállay, Mihály; Gauss, Jürgen The Journal of Chemical Physics, Vol. 120, Issue 15 https://doi.org/10.1063/1.1668632	journal	April 2004
The geometry, vibrational frequencies, and total atomization energy of ethylene. A calibration study Martin, Jan M. L.; Taylor, Peter R. Chemical Physics Letters, Vol. 248, Issue 5-6 https://doi.org/10.1016/0009-2614(95)01353-9	journal	January 1996
Ab Initio Calibration Study of the Heat of Formation, Geometry, and Anharmonic Force Field of Fluoroacetylene Persson, B. Joakim; Taylor, Peter R.; Martin, Jan M. L. The Journal of Physical Chemistry A, Vol. 102, Issue 14 https://doi.org/10.1021/jp973286b	journal	March 1998
High level coupled cluster determination of the structure, frequencies, and heat of formation of water Feller, David; Peterson, Kirk A. The Journal of Chemical Physics, Vol. 131, Issue 15 https://doi.org/10.1063/1.3246353	journal	October 2009
Anharmonic vibrational analysis of water with traditional and explicitly correlated coupled cluster methods Kahn, Kalju; Kirtman, Bernard; Noga, Jozef The Journal of Chemical Physics, Vol. 133, Issue 7 https://doi.org/10.1063/1.3464837	journal	August 2010
A systematic study of molecular vibrational anharmonicity and vibration—rotation interaction by self-consistent-field higher-derivative methods. Asymmetric top molecules Clabo, D. Allen; Allen, Wesley D.; Remington, Richard B. Chemical Physics, Vol. 123, Issue 2 https://doi.org/10.1016/0301-0104(88)87271-9	journal	July 1988
The Vibration-Rotation Energies of Polyatomic Molecules Part II. Accidental Degeneracies Nielsen, Harald H. Physical Review, Vol. 68, Issue 7-8 https://doi.org/10.1103/PhysRev.68.181	journal	October 1945
The anharmonic force field of ethylene, C ₂ H ₄ , by means of accurate ab initio calculations Martin, Jan M. L.; Lee, Timothy J.; Taylor, Peter R. The Journal of Chemical Physics, Vol. 103, Issue 7 https://doi.org/10.1063/1.469681	journal	August 1995
Calculated stretching overtone levels and Darling–Dennison resonances in water: a triumph of simple theoretical approaches Matthews, Devin A.; Vázquez, Juana; Stanton, John F. Molecular Physics, Vol. 105, Issue 19-22 https://doi.org/10.1080/00268970701618424	journal	October 2007
Quantitative analysis of Fermi resonances by harmonic derivatives of perturbation theory corrections Matthews, Devin; Stanton, John Molecular Physics, Vol. 107, Issue 3 https://doi.org/10.1080/00268970902769463	journal	October 2009
Beyond the x - K relations : Calculations of 1–1 and 2–2 resonance constants with application to HCN and DCN Lehmann, Kevin K. Molecular Physics, Vol. 66, Issue 6 https://doi.org/10.1080/00268978900100751	journal	April 1989
Accurate ab initio quartic force field for trans-HNNH and treatment of resonance polyads Martin, Jan M. L.; Taylor, Peter R. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 53, Issue 8 https://doi.org/10.1016/S1386-1425(96)01869-0	journal	July 1997
VPT2+K spectroscopic constants and matrix elements of the transformed vibrational Hamiltonian of a polyatomic molecule with resonances using Van Vleck perturbation theory Rosnik, Andreana M.; Polik, William F. Molecular Physics, Vol. 112, Issue 2 https://doi.org/10.1080/00268976.2013.808386	journal	June 2013
Calculation of fundamental frequencies for small polyatomic molecules: a comparison between correlation consistent and atomic natural orbital basis sets McCaslin, Laura; Stanton, John Molecular Physics, Vol. 111, Issue 9-11 https://doi.org/10.1080/00268976.2013.811303	journal	May 2013
New analysis of the ν2 band of formaldehyde : Line positions for the ν2, ν3, ν4 and ν6 interacting bands Tchana, F. Kwabia; Perrin, A.; Lacome, N. Journal of Molecular Spectroscopy, Vol. 245, Issue 2 https://doi.org/10.1016/j.jms.2007.07.008	journal	October 2007
New analysis of the 2ν4, ν4+ν6, 2ν6, ν3+ν4, ν3+ν6, ν1, ν5, ν2+ν4, 2ν3, ν2+ν6 and ν2+ν3 bands of formaldehyde H212C16O: Line positions and intensities in the 3.5μm spectral region Perrin, A.; Valentin, A.; Daumont, L. Journal of Molecular Structure, Vol. 780-781 https://doi.org/10.1016/j.molstruc.2005.03.052	journal	January 2006
High resolution spectroscopy of H ₂ ¹² C ¹⁶ O in the 1.9 to 2.56 µm spectral range Flaud, J. -M.; Lafferty, W. J.; Sams, R. L. Molecular Physics, Vol. 104, Issue 12 https://doi.org/10.1080/00268970600641568	journal	June 2006
Efficient calculation of potential energy surfaces for the generation of vibrational wave functions Rauhut, Guntram The Journal of Chemical Physics, Vol. 121, Issue 19 https://doi.org/10.1063/1.1804174	journal	November 2004
On the use of quartic force fields in variational calculations Fortenberry, Ryan C.; Huang, Xinchuan; Yachmenev, Andrey Chemical Physics Letters, Vol. 574 https://doi.org/10.1016/j.cplett.2013.03.078	journal	June 2013
Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory Rauhut, Guntram; Knizia, Gerald; Werner, Hans-Joachim The Journal of Chemical Physics, Vol. 130, Issue 5 https://doi.org/10.1063/1.3070236	journal	February 2009
High resolution infrared study of D2CO in the region of 1780–2400cm−1: assignment and preliminary analysis Lohilahti, J.; Ulenikov, O. N.; Bekhtereva, E. S. Journal of Molecular Structure, Vol. 780-781 https://doi.org/10.1016/j.molstruc.2005.05.055	journal	January 2006
The ν2 Band of Formaldehyde-d2 Lohilahti, J.; Alanko, S. Journal of Molecular Spectroscopy, Vol. 205, Issue 2 https://doi.org/10.1006/jmsp.2000.8256	journal	February 2001
New High-Resolution Analysis of the ν3, ν4, and ν6Bands of D2CO Measured by Fourier Transform Spectroscopy Perrin, A.; Flaud, J. -M.; Predoi-Cross, A. Journal of Molecular Spectroscopy, Vol. 187, Issue 1 https://doi.org/10.1006/jmsp.1997.7469	journal	January 1998
Dispersed fluorescence spectroscopy of S0 vibrational levels in formaldehyde-d Ellsworth, Kristin K.; Lajiness, Brian D.; Lajiness, James P. Journal of Molecular Spectroscopy, Vol. 252, Issue 2 https://doi.org/10.1016/j.jms.2008.09.003	journal	December 2008
Submillimeter spectroscopy of H2C17O and a revisit of the rotational spectra of H2C18O and H2C16O Müller, Holger S. P.; Lewen, Frank Journal of Molecular Spectroscopy, Vol. 331 https://doi.org/10.1016/j.jms.2016.10.004	journal	January 2017
The rotational levels of the ground vibrational state of formaldehyde Carter, Stuart; Handy, Nicholas; Demaison, Jean Molecular Physics, Vol. 90, Issue 5 https://doi.org/10.1080/00268979709482659	journal	April 1997

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