On the necessity of f basis functions for bending frequencies
暂无分享,去创建一个
[1] J. Pople,et al. Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules , 1972 .
[2] C. Bauschlicher,et al. Benchmark full configuration-interaction calculations on HF and NH2 , 1986 .
[3] Steven K. Pollack,et al. Effect of electron correlation on theoretical equilibrium geometries , 1979 .
[4] Bernard R. Brooks,et al. The Loop-Driven Graphical Unitary Group Approach: A Powerful Method for the Variational Description of Electron Correlation , 1980 .
[5] S. J. Cole,et al. Comparison of MBPT and coupled cluster methods with full CI. II. Polarized basis sets , 1987 .
[6] Michel Dupuis,et al. Systematic GVB study of harmonic vibrational frequencies and dipole moment derivatives; the vinyl radical C2H3 and other simple molecules , 1984 .
[7] M. Plesset,et al. Note on an Approximation Treatment for Many-Electron Systems , 1934 .
[8] R. Bartlett,et al. Analytic energy gradients for general coupled‐cluster methods and fourth‐order many‐body perturbation theory , 1986 .
[9] P. Pulay,et al. Force field, dipole moment derivatives, and vibronic constants of benzene from a combination of experimental and ab initio quantum chemical information , 1981 .
[10] A. Chédin,et al. Potential energy function of polyatomic molecules: Fourth-order approximation of the potential energy function of CO2: Spectroscopic constants of nine isotopic species , 1971 .
[11] Peter Pulay,et al. Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene , 1983 .
[12] N. Handy,et al. On the high accuracy of mp2-optimised geometmes and harmonic frequencies with large basis sets , 1987 .
[13] E. Davidson. The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices , 1975 .
[14] Stephen R. Langhoff,et al. Full CI benchmark calculations on N2, NO, and O2: A comparison of methods for describing multiple bonds , 1987 .
[15] Julia E. Rice,et al. The elimination of singularities in derivative calculations , 1985 .
[16] Ian M. Mills,et al. Anharmonic force constant calculations , 1972 .
[17] Julia E. Rice,et al. The closed‐shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CISD) results , 1987 .
[18] P. Botschwina. Vibrational frequencies from anharmonic ab initio/empirical potential energy functions. III. Stretching vibrations of hydrogen cyanide and acetylenes , 1982 .
[19] T. Carrington,et al. Vinylidene: Potential energy surface and unimolecular reaction dynamics , 1984 .
[20] J. Almlöf,et al. CASSCF and CCI calculations of the vibrational band strengths of HCN , 1985 .
[21] P. Bagus,et al. Force constants for the symmetric stretch motions of acetylene: Accurate ab initio calculations , 1977 .
[22] J. Duncan,et al. An improved general harmonic force field for ethylene , 1981 .
[23] P. Pulay,et al. Theoretical prediction of vibrational spectra. II: Force field, spectroscopically refined geometry, and reassignment of the vibrational spectrum of naphthalene , 1985 .
[24] Claus Ehrhardt,et al. The coupled pair functional (CPF). A size consistent modification of the CI(SD) based on an energy functional , 1985 .
[25] G. Scuseria,et al. Comparison of single and double excitation coupled cluster and configuration interaction theories: determination of structure and equilibrium propertie , 1987 .
[26] N. Handy,et al. Ab initio quadratic, cubic and quartic force constants for the calculation of spectroscopic constants , 1985 .
[27] A. D. McLean,et al. Basis set limit geometries for ammonia at the SCF and MP2 levels of theory. , 1984, The Journal of chemical physics.
[28] Rodney J. Bartlett,et al. Many‐body perturbation theory, coupled‐pair many‐electron theory, and the importance of quadruple excitations for the correlation problem , 1978 .
[29] J. L. Kinsey,et al. Stimulated emission spectroscopy: A complete set of vibrational constants for X̃ 1A1 formaldehyde , 1984 .
[30] R. Harrison,et al. Analytic MBPT(2) second derivatives , 1986 .
[31] Michael J. Frisch,et al. Contribution of triple substitutions to the electron correlation energy in fourth order perturbation theory , 1980 .
[32] H. Schaefer,et al. A New dimension to quantum chemistry: Theoretical methods for the analytic evaluation of first, second, and third derivatives of the molecular electronic energy with respect to nuclear coordinates , 1986 .
[33] C. Bauschlicher,et al. Theoretical study of the dipole moments of selected alkaline‐earth halides , 1986 .
[34] H. Schaefer,et al. The analytic configuration interaction gradient method: Application to the cyclic and open isomers of the S3 molecule , 1986 .
[35] Henry F. Schaefer,et al. A systematic theoretical study of harmonic vibrational frequencies: The ammonium ion NH4+ and other simple molecules , 1980 .
[36] H. Schaefer,et al. The infrared spectrum of the acetylene radical cation C2H+2. A theoretical study using SCF, MCSCF, and CI methods , 1987 .
[37] P. Pulay. Convergence acceleration of iterative sequences. the case of scf iteration , 1980 .
[38] Ian M. Mills,et al. Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree-Fock Calculations. I , 1968 .
[39] R. Amos. Geometries, harmonic frequencies and infrared and Raman intensities for H2O, NH3 and CH4 , 1987 .
[40] Poul Jørgensen,et al. Geometrical derivatives of energy surfaces and molecular properties , 1986 .
[41] Robert F. Hout,et al. Effect of electron correlation on theoretical vibrational frequencies , 1982 .
[42] R. Amos. SCF dipole moment derivatives, harmonic frequencies and infrared intensities for C2H2 and C2H4 , 1985 .
[43] S. F. Boys,et al. Canonical Configurational Interaction Procedure , 1960 .
[44] G. Herzberg. Infrared and raman spectra , 1964 .
[45] H. Schaefer,et al. The efficient evaluation of configuration interaction analytic energy second derivatives: Application to hydrogen thioperoxide, HSOH , 1986 .
[46] I. Mills,et al. The anharmonic force field and equilibrium structure of HCN and HCP , 1973 .
[47] J. Gauss,et al. Implementation of analytical energy gradients at third- and fourth-order Møller-Plesset perturbation theory , 1987 .
[48] N. Handy,et al. The analytic evaluation of second-order møller-plesset (MP2) dipole moment derivatives , 1987 .
[49] Timothy J. Lee. Theory for externally contracted configuration interaction energy gradients , 1987 .
[50] John A. Pople,et al. Approximate fourth-order perturbation theory of the electron correlation energy , 1978 .
[51] Henry F. Schaefer,et al. The shape‐driven graphical unitary group approach to the electron correlation problem. Application to the ethylene molecule , 1982 .
[52] Michael J. Frisch,et al. Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets , 1984 .
[53] Warren J. Hehre,et al. AB INITIO Molecular Orbital Theory , 1986 .
[54] P. Pulay,et al. A systematic study of the convergence and additivity of correlation and basis set effects on the force constants of small molecules: HF, HCN, and NH3 , 1983 .
[55] L. J. Schaad,et al. Ab initio calculations of vibrational spectra and their use in the identification of unusual molecules , 1986 .
[56] H. Schaefer,et al. Generalization of analytic energy third derivatives for the RHF closed‐shell wave function: Derivative energy and integral formalisms and the prediction of vibration–rotation interaction constants , 1986 .
[57] T. Visser,et al. Measurement and interpretation of the absolute infrared intensities of acetylene: fundamentals and combination bands , 1984 .
[58] P. Pulay,et al. Comparison of the ab initio force constants of ethane, ethylene and acetylene , 1974 .
[59] R. Bartlett,et al. Third‐order MBPT gradients , 1985 .
[60] J. Cizek. On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell-Type Expansion Using Quantum-Field Theoretical Methods , 1966 .
[61] Peter Pulay,et al. Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules , 1969 .
[62] Peter Pulay,et al. Second and third derivatives of variational energy expressions: Application to multiconfigurational self‐consistent field wave functions , 1983 .
[63] Nicholas C. Handy,et al. Accurate ab initio prediction of molecular geometries and spectroscopic constants, using SCF and MP2 energy derivatives , 1987 .
[64] Charles W. Bauschlicher,et al. Theoretical calculation of ozone vibrational infrared intensities , 1985 .
[65] K. Raghavachari. Theoretical study of substituent effects on CH stretching frequencies , 1984 .
[66] G. Scuseria,et al. Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: A comparison with configuration interaction (CCSD, CISDT, and CISDTQ) results for the harmonic vibrational frequencies, infrared intensities, dipole moment, and inversion barrier of amm , 1987 .
[67] R. Ahlrichs,et al. The impact of higher polarization basis functions on molecular ab initio results. I. The ground state of F2 , 1985 .
[68] Peter J. Knowles,et al. On the convergence of the Møller-Plesset perturbation series , 1985 .
[69] W. D. Allen,et al. The analytic evaluation of energy first derivatives for two‐configuration self‐consistent‐field configuration interaction (TCSCF‐CI) wave functions. Application to ozone and ethylene , 1987 .
[70] Clifford E. Dykstra,et al. Advanced theories and computational approaches to the electronic structure of molecules , 1984 .
[71] T. H. Dunning. Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First‐Row Atoms , 1970 .