An accurate quartic force field for formaldehyde
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journal
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January 1996 |
The vibrations of formaldehyde
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journal
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July 1995 |
The Geometry of Formaldehyde
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September 1996 |
A new “spectroscopic” potential energy surface for formaldehyde in its ground electronic state
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journal
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June 2011 |
High-Accuracy ab Initio Rotation-Vibration Transitions for Water
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journal
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January 2003 |
On equilibrium structures of the water molecule
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journal
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June 2005 |
CVRQD ab initio ground-state adiabatic potential energy surfaces for the water molecule
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journal
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November 2006 |
Performance of W4 theory for spectroscopic constants and electrical properties of small molecules
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journal
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October 2010 |
A global potential energy surface and dipole moment surface for silane
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journal
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December 2015 |
Calculation of rotation-vibration energy levels of the ammonia molecule based on an ab initio potential energy surface
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journal
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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
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journal
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November 2016 |
First fully ab initio potential energy surface of methane with a spectroscopic accuracy
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journal
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September 2016 |
In pursuit of the ab initio limit for conformational energy prototypes
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journal
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June 1998 |
Characterization of the X ̃ 1 A ’ state of isocyanic acid
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journal
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January 1993 |
The heat of formation of NCO
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journal
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September 1993 |
Revisitation of Nonorthogonal Spin Adaptation in Coupled Cluster Theory
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journal
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May 2013 |
The full CCSDT model for molecular electronic structure
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June 1987 |
Erratum: The full CCSDT model for molecular electronic structure [J. Chem. Phys. 8 6 , 7041 (1987)]
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September 1988 |
Coupled‐cluster method truncated at quadruples
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November 1991 |
The coupled‐cluster single, double, triple, and quadruple excitation method
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journal
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September 1992 |
Coupled-cluster methods including noniterative corrections for quadruple excitations
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journal
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August 2005 |
Non-orthogonal spin-adaptation of coupled cluster methods: A new implementation of methods including quadruple excitations
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journal
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February 2015 |
Accelerating the convergence of higher-order coupled cluster methods
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journal
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November 2015 |
Stimulated emission spectroscopy: A complete set of vibrational constants for X ̃ 1 A 1 formaldehyde
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journal
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June 1984 |
Stark level‐crossing spectroscopy of S 0 formaldehyde eigenstates at the dissociation threshold
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journal
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March 1990 |
Eigenstate‐resolved unimolecular reaction dynamics: Ergodic character of S 0 formaldehyde at the dissociation threshold
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journal
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March 1990 |
Pure vibrational spectroscopy of S 0 formaldehyde by dispersed fluorescence
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journal
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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/
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journal
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March 2003 |
FTFIR-spectrum of the ground state of D2CO
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journal
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November 2004 |
The HITRAN2016 molecular spectroscopic database
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journal
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December 2017 |
Spectroscopy of the formaldehyde isotopomer H213CO in the microwave to terahertz region
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journal
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January 2000 |
The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms
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journal
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May 2008 |
The ab initio limit quartic force field of BH 3
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journal
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August 2005 |
A procedure for computing accurate ab initio quartic force fields: Application to HO2+ and H2O
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journal
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July 2008 |
Accurate ab initio quartic force fields for NH[sub 2]−] and CCH[sup −] and rovibrational spectroscopic constants for their isotopologs
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journal
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January 2009 |
The trans -HOCO radical: Quartic force fields, vibrational frequencies, and spectroscopic constants
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journal
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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
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journal
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January 2015 |
A general, recursive, and open-ended response code
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journal
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February 2014 |
Benchmark calculations with correlated molecular wave functions. VII. Binding energy and structure of the HF dimer
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journal
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February 1995 |
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
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journal
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May 1992 |
Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited
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journal
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June 2001 |
The use of systematic sequences of wave functions for estimating the complete basis set, full configuration interaction limit in water
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journal
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May 1993 |
Basis-set convergence of correlated calculations on water
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journal
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June 1997 |
Importance of Angular Correlations between Atomic Electrons
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journal
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May 1962 |
Rates of convergence of the partial‐wave expansions of atomic correlation energies
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journal
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March 1992 |
Erratum: Rates of convergence of the partial‐wave expansions of atomic correlation energies [J. Chem. Phys. 96 , 4484 (1992)]
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journal
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December 1992 |
On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies
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journal
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July 2011 |
The atomization energy and proton affinity of NH3. An ab initio calibration study
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journal
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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
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journal
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January 2005 |
HEAT: High accuracy extrapolated ab initio thermochemistry
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journal
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December 2004 |
High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification
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August 2006 |
High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview
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journal
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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.
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Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 4
https://doi.org/10.1002/wcms.93
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journal
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October 2011 |
Approximate relativistic corrections to atomic radial wave functions*
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January 1976 |
Simple recipe for implementing computation of first-order relativistic corrections to electron correlation energies in framework of direct perturbation theory
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January 1997 |
Analytic second derivatives in high-order many-body perturbation and coupled-cluster theories: Computational considerations and applications
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journal
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January 2000 |
Analytic evaluation of the dipole Hessian matrix in coupled-cluster theory
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journal
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October 2013 |
Molecular equilibrium geometries based on coupled-cluster calculations including quadruple excitations
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journal
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August 2005 |
Basis-set extrapolation techniques for the accurate calculation of molecular equilibrium geometries using coupled-cluster theory
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journal
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July 2006 |
Basis-set convergence of the energy in molecular Hartree–Fock calculations
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journal
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March 1999 |
An Accurate ab Initio Quartic Force Field for Formaldehyde and Its Isotopomers
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journal
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July 1993 |
Calibration-quality adiabatic potential energy surfaces for H3+ and its isotopologues
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journal
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May 2012 |
Spectroscopy of H 3 + based on a new high-accuracy global potential energy surface
- Polyansky, Oleg L.; Alijah, Alexander; Zobov, Nikolai F.
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Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 370, Issue 1978
https://doi.org/10.1098/rsta.2012.0014
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November 2012 |
An accurate quartic force field and vibrational frequencies for HNO and DNO
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journal
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October 1994 |
General derivative relations for anharmonic force fields
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December 1996 |
A density matrix-based quasienergy formulation of the Kohn–Sham density functional response theory using perturbation- and time-dependent basis sets
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journal
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December 2008 |
The Dalton quantum chemistry program system: The Dalton program
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journal
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September 2013 |
GEN1INT: A unified procedure for the evaluation of one-electron integrals over Gaussian basis functions and their geometric derivatives
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August 2010 |
A unified scheme for the calculation of differentiated and undifferentiated molecular integrals over solid-harmonic Gaussians
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journal
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January 2007 |
Linear response calculations for large scale multiconfiguration self‐consistent field wave functions
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journal
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September 1988 |
Efficient elimination of response parameters in molecular property calculations for variational and nonvariational energies
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journal
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December 2008 |
Higher Order Rotation‐Vibration Energies of Polyatomic Molecules. IV
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journal
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September 1958 |
Theoretical studies of vibrationally excited polyatomic molecules using canonical Van Vleck perturbation theory
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April 1988 |
Numerical-Analytic Implementation of the Higher-Order Canonical Van Vleck Perturbation Theory for the Interpretation of Medium-Sized Molecule Vibrational Spectra
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March 2012 |
The prediction of molecular equilibrium structures by the standard electronic wave functions
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journal
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April 1997 |
The CO molecule: the role of basis set and correlation treatment in the calculation of molecular properties
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journal
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July 1997 |
Molecular Geometries at Sixth Order Møller−Plesset Perturbation Theory. At What Order Does MP Theory Give Exact Geometries?
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journal
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August 2000 |
The accurate determination of molecular equilibrium structures
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journal
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April 2001 |
Exact geometries from quantum chemical calculations
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journal
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June 2001 |
A priori calculation of molecular properties to chemical accuracy
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journal
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August 2004 |
CCSDT calculations of molecular equilibrium geometries
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journal
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August 1997 |
Communication: The performance of non-iterative coupled cluster quadruples models
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journal
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July 2015 |
Experimental, semi-experimental and ab initio equilibrium structures
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journal
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December 2007 |
Magnetic interactions in molecules and an analysis of molecular electronic charge distribution from magnetic parameters
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journal
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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
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journal
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November 1989 |
Submillimeterwave spectrum of CH2PH and equilibrium structures of CH2PH and CH2NH
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journal
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August 2006 |
Basis set convergence for geometry and harmonic frequencies. Are h functions enough?
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journal
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August 1994 |
On the effect of core correlation on the geometry and harmonic frequencies of small polyatomic molecules
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journal
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August 1995 |
Basis Set Limit CCSD(T) Harmonic Vibrational Frequencies †
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journal
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November 2007 |
Coupled-cluster connected quadruples and quintuples corrections to the harmonic vibrational frequencies and equilibrium bond distances of HF, N2, F2, and CO
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journal
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September 2004 |
Factors Contributing to the Accuracy of Harmonic Force Field Calculations for Water
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journal
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May 2007 |
Analytic second derivatives for general coupled-cluster and configuration-interaction models
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journal
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April 2004 |
The geometry, vibrational frequencies, and total atomization energy of ethylene. A calibration study
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journal
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January 1996 |
Ab Initio Calibration Study of the Heat of Formation, Geometry, and Anharmonic Force Field of Fluoroacetylene
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journal
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March 1998 |
High level coupled cluster determination of the structure, frequencies, and heat of formation of water
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journal
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October 2009 |
Anharmonic vibrational analysis of water with traditional and explicitly correlated coupled cluster methods
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journal
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August 2010 |
A systematic study of molecular vibrational anharmonicity and vibration—rotation interaction by self-consistent-field higher-derivative methods. Asymmetric top molecules
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journal
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July 1988 |
The Vibration-Rotation Energies of Polyatomic Molecules Part II. Accidental Degeneracies
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journal
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October 1945 |
The anharmonic force field of ethylene, C 2 H 4 , by means of accurate ab initio calculations
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journal
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August 1995 |
Calculated stretching overtone levels and Darling–Dennison resonances in water: a triumph of simple theoretical approaches
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journal
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October 2007 |
Quantitative analysis of Fermi resonances by harmonic derivatives of perturbation theory corrections
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journal
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October 2009 |
Beyond the x - K relations : Calculations of 1–1 and 2–2 resonance constants with application to HCN and DCN
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journal
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April 1989 |
Accurate ab initio quartic force field for trans-HNNH and treatment of resonance polyads
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journal
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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
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journal
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June 2013 |
Calculation of fundamental frequencies for small polyatomic molecules: a comparison between correlation consistent and atomic natural orbital basis sets
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journal
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May 2013 |
New analysis of the ν2 band of formaldehyde : Line positions for the ν2, ν3, ν4 and ν6 interacting bands
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journal
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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
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journal
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January 2006 |
High resolution spectroscopy of H 2 12 C 16 O in the 1.9 to 2.56 µm spectral range
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journal
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June 2006 |
Efficient calculation of potential energy surfaces for the generation of vibrational wave functions
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journal
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November 2004 |
On the use of quartic force fields in variational calculations
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journal
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June 2013 |
Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory
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journal
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February 2009 |
High resolution infrared study of D2CO in the region of 1780–2400cm−1: assignment and preliminary analysis
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journal
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January 2006 |
The ν2 Band of Formaldehyde-d2
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journal
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February 2001 |
New High-Resolution Analysis of the ν3, ν4, and ν6Bands of D2CO Measured by Fourier Transform Spectroscopy
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journal
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January 1998 |
Dispersed fluorescence spectroscopy of S0 vibrational levels in formaldehyde-d
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journal
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December 2008 |
Submillimeter spectroscopy of H2C17O and a revisit of the rotational spectra of H2C18O and H2C16O
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journal
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January 2017 |
The rotational levels of the ground vibrational state of formaldehyde
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journal
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April 1997 |