Publications of Peter Pulay

 

 

1980-1989

 

51.   P. Pulay: Convergence Acceleration in Iterative Sequences: The Case of SCF Iteration, Chem. Phys. Lett. 73, 393 (1980).

52.   F. Pang, J. E. Boggs, P. Pulay, G. Fogarasi: The Molecular structure of Toluene, J. Mol. Struct. 66,  281 (1980).

53.   P. Pulay: Convergence Acceleration of iterative Sequences: The Case od SCF Interation, Chem. Phys. Lett. 73, 393 (1980).

54.   C. E. Blom, P. Pulay: Comment on the Force Field of Methyl Fluoride, Mol. Phys. 39, 1537 (1980).

55.  Yu. N. Panchenko, P. Pulay: Prediction of the Vibrational Spectrum of Propylene and its Deuterated Analogues, Vest'nik Moskovskogo Universiteta, seria2, Khimia, 21, 453 (1980) (Russian)

56.   P. Saxe, Y. Yamaguchi, P. Pulay, and H. F. Scaefer III: Transition State Vibrational Analysis of the Methyl Isocyanide Rearrangement, J. Am. Chem. Soc. 102, 3718 (1980)

57.   P. Pulay, Calculation of Forces by Non-Hellmann-Feynman Methods, Chapter 9 of "The Force Concept in Chemistry", edited by B. M. Deb, Van Nostrand, New York, 1981.

58.   P. Pulay, G. Fogarasi and J. E. Boggs: Force Field, Dipole Moment Derivatives, and Vibronic Constants of Benzene from a combination of Experimental and ab initio Information, J. Chem. Phys. 74, 3999 (1981)

59.  S. von Carlowitz, W. Zeil, P. Pulay, and J. E. Boggs: Force Field, Spectral Frequencies, and Infrared Intensities of CH3POF2, J. Mol. Struct. 87, 113-124 (1982).

60.  F. Pang, P. Pulay, and J. E. Boggs: The Structure of Some Nitrogen Heteroaromatics, J. Mol. Struct. 88, 79-89 (1982).

61.  J. E. Boggs, F. Pang, and P. Pulay: Structures of Some Fluorinated Benzenes Determined by Ab Initio Computation, J. Comp. Chem, 3, 344-353 (1982).

62.  Gy. Bánhegyi, G. Fogarasi, and P. Pulay: Force Field and Vibrational Assignment for Cyclobutane from a Combination of Ab Initio Calculations and Experimental Data, J. Mol. Struct. 89, 1-13 (1982).

63.  P. Pulay: Improved SCF Convergence Acceleration, J. Comp. Chem. 3, 556-60   (1982).

64.  J. J. P. Stewart, P. Császár and P. Pulay: Fast Semiempirical Calculations, J. Comp. Chem. 3, 556 (1982).

65.  P. Pulay, R. Mawhorter, D.A. Kohl, and M. Fink:  Ab Initio Hartree-Fock Calculation of the Elastic Scattering Cross Section of Sulfur Hexafluoride, J. Chem. Phys. 79, 185-191 (1983).

66.  P. Pulay:  Second and Third Derivatives of Variational Energy Expressions:  Application to Multiconfigurational SCF Wave Functions, J. Chem. Phys. 78, 5043-5051 (1983).

67.  P. Pulay, J.-G. Lee, and J.E. Boggs:  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, J. Chem. Phys. 79, 3382 (1983).

68.  P. Pulay:  Force in SCF Theories, J. Chem. Phys. 79, 2491-2492 (1983).

69.  Gy. Banhegyi, P. Pulay, and G. Fogarasi:  Ab Initio Study of the Vibrational Spectrum and Structure of Oxetane, I. Interpretation of the Vibrational Spectrum, Spectrochim. Acta 39A, 761 (1983).

70.  P. Pulay:  Gradients in Coupled Pair Theories, invited paper in honor of Prof. Fukui, Theochem. 103, 57 (1983).

71.  P. Pulay:  Localizability of Dynamic Electron Correlation, Chem. Phys. Lett. 100, 151-154 (1983).

72.  P. Pulay:  Variational Formulation and Gradient Evaluation for the Coupled Electron Pair Approximation:  A Model Study, Int. J. Quantum Chem. Symp. 17, 257-63 (1983).

73.  G. Fogarasi, J.E. Boggs, and P. Pulay:  Theoretical Equilibrium Geometry, Vibrational Frequencies and the First Electronic Tran­sition Energy of HCC, Mol. Phys. 50, 139-151 (1983).

74.  G. Fogarasi, P. Pulay, G. Pongor, J.E. Boggs, and A. Vargha:  Combination of Theoretical ab initio and Experimental Information to Obtain Reliable Harmonic Force Constants.  Scaled Quantum Mechani­cal Force Fields for Glyoxal, Acrolein, Butadiene, Formaldehyde and Ethylene, J. Am. Chem. Soc. 105, 7037-47 (1983).

75.  D.A. Kohl, P. Pulay, and M. Fink:  On the Calculation of Electron Scattering Cross Sections from Molecular Wavefunctions - CF4 and CH4, J. Mol. Struct. 108, 149-160 (1984).

76.  K.M. Dunn, P. Pulay, Ch. Van Alsenoy, and J.E. Boggs:  The Computed Force Constants and Vibrational Spectra of Cubane, J. Mol. Spectrosc. 103, 268-280 (1984).

77.  G. Pongor, P. Pulay, G. Fogarasi, and J.E. Boggs:  Theoretical Prediction of Vibrational Spectra.  I. The In-plane Force Field and Vibrational Spectra of Pyridine, J. Am. Chem. Soc. 106, 2765 (1984).

78.  G. Fogarasi and P. Pulay:  Ab initio Calculation of Force Fields and Vibrational Spectra, in Vol. 14 of Vibrational Spectra and Structure, ed. by J.R. Durig, Elsevier, New York, 1985.

79.  G. Fogarasi and P. Pulay:  Ab initio Vibrational Force Fields (invited paper), Ann. Rev. Phys. Chem., Vol. 35, 1984, 191-213.

80.  H. Sellers and P. Pulay:  The Adiabatic Correction to Molecular Potential Surfaces in the SCF Approximation, Chem. Phys. Lett. 103, 463 (1984).

81.  P. Csaszar and P. Pulay:  Geometry Optimization by DIIS, J. Mol. Structure, THEOCHEM 114, 31-34.

82.  P. Pulay, S. Saebo, and W. Meyer:  An Efficient Reformulation of the Closed-Shell Self-Consistent Electron Pair Theory, J. Chem. Phys. 81, 1901-5 (1984).

83.  V.J. Klimkowski, P. Pulay, J.D. Ewbank, D.C. McKean, and L. Schafer:  The Methyl C-H Bond Controversy in Acetyl Compounds, J. Comp. Chem. 5, 517 (1984).

84.  S. Saebo and P. Pulay:  Local Configuration Interaction:  An Effi­cient Approach for Larger Molecules, Chem. Phys. Lett. 113, 13 (1985).

85.  P. Pulay and S. Saebo:  Variational CEPA:  Comparison with Different Many-body Methods, Chem. Phys. Lett. 117, 37 (1985).

86.  H. Sellers, P. Pulay, and J.E. Boggs:  Force Field, Spectroscop­ically Refined Geometry and Reassignment of the Vibrational Spectrum of Naphthalene, J. Am. Chem. Soc. 107, 6487 (1985).

87.  G. Pongor, G. Fogarasi, J.E. Boggs, and P. Pulay:  Theoretical Prediction of Vibrational Spectra.  The Out-of-Plane Force Field and Vibrational Spectra of Pyridine, J. Mol. Spectrosc. 114, 445-453 (1985).

88.  P. Pulay and S. Saebo:  Strategies of Gradient Evaluation for Dynamical Electron Correlation, in Geometrical Derivatives of Energy Surfaces and Molecular Properties, edited by J. Simons and P. Jorgensen, Reidel, Dordrecht, 1986.

89.  G. Fogarasi and P. Pulay:  Quantum Chemical Calculation of Force Constants and Vibrational Spectra, J. Mol. Struct. 141, 145 (1986).

90.  T.P. Hamilton and P. Pulay:  Direct Inversion in the Iterative Subspace (DIIS) Optimization of Open-Shell, Excited-State and Small Multiconfigurational SCF Wave Function, J. Chem. Phys. 84, 5728 (1986).

91.  P. Pulay:  Derivative Methods in Quantum Chemistry, Adv. Chem. Phys. 69, 241 (1987).

92.  P. Pulay and S. Saebo:  Orbital-Invariant Formulation and Gradient Evaluation in Moller-Plesset Perturbation Theory, Theor. Chim. Acta 69, 356 (1986).

93.  P. Pulay:  The Force Constants of Benzene:  Local Many-Body Per­turbation Theory versus New Experiment, J. Chem. Phys. 84, 5728 (1986).

94.  K.M. Dunn, J.E. Boggs, and P. Pulay:  The Vibrational Energy Levels of Hydrogen Cyanide, J. Chem. Phys. 85, 5838 (1986).

95.  S. Saebo and P. Pulay:  A Test of the ACCD Approximation, Chem. Phys. Lett. 131, 3841 (1986).

96.  H.L. Sellers, S. Saebo, and P. Pulay:  The Ring Puckering Potential of Oxetane:  Local Correlation Results, Chem. Phys. Lett. 132, 29 (1986).

97.  S. Saebo and P. Pulay:  Fourth-Order Moller-Plesset Perturbation Theory in the Local Correlation Treatment, J. Chem. Phys. 86, 914 (1987).

98.  K.M. Dunn, J.E. Boggs, and P. Pulay:  Vibrational Energy Levels of Methyl Fluoride, J. Chem. Phys. 86, 5088-5093 (1987).

99.  G. Fogarasi, P.G. Szalay, P.P. Liescheski, J.E. Boggs, and P. Pulay:  Scaled Quantum Mechanical (SQM) Force Field and Vibrational Assignment for Hexatriene, Theochem 151, 341 (1987).

100. H. Sellers, J. Almlöf, S. Saebo, and P. Pulay:  Ring Puckering Potential of Oxetane:  TZ + nP/MP4 (SDQ) Results, J. Phys. Chem. 91, 4216 (1987).

101. K. Wolinski, H.L. Sellers, and P. Pulay:  Consistent Generalization of the Moller-Plesset Partitioning to Open-Shell and Multicon­figurational Reference States, Chem. Phys. Lett. 140, 225 (1987).

102. S. Saebo and P. Pulay:  Fourth-Order Moller-Plesset Perturbation Theory in the Local Correlation Treatment.  II. Results, J. Chem. Phys. 88, 1884 (1988).

103. P. Pulay and T.P. Hamilton:  UHF Natural Orbitals for Defining and Starting MC-SCF Calculations, J. Chem. Phys. 88, 4926 (1988).

104. K. Wolinski and P. Pulay:  Generalized Moller-Plesset Perturbation Theory:  Second-Order Results for Two-Configuration, Open-Shell Singlet, and Doublet Wave Functions, J. Chem. Phys. 90, 3647 (1989).

105. T.P. Hamilton and P. Pulay:  Ab initio Force Constants and the Reassignment of the Vibrational Spectra of all-trans and all-cis Octatetraene, J. Phys. Chem. 93, 2341 (1989).

106. J.M. Bofill and P. Pulay:  The Unrestricted Natural Orbital-Complete Active Space Methods, an Inexpensive Alternative to CAS-SCF, J. Chem. Phys. 90, 3637 (1989).

107. P. Pulay and J.M. Bofill:  Natural Charge Densities for the Evaluation of MC-SCF Energy Derivatives, Chem. Phys. Lett. 156, 501 (1989).

108. J. Zhou and P. Pulay:  Characters for Symmetric and Antisymmetric Higher Powers of Representations:  Application to the Number of Anharmonic Force Constants, J. Comp. Chem. 10, 935-938 (1989).

109. J.M. Coffin, T.P. Hamilton, P. Pulay, and I. Hargittai:  Structures, Energetics, and Vibrational Frequencies of Silicon and Germanium Dichlorides and Dibromides and Their Dimers, Inorg. Chem. 28, 4092-4094 (1989).

110. Bremer, K. Shotz, P.v.R. Schleyer, U. Fleischer, M. Schindler, W. Kutzelnigg, W. Koch, and P. Pulay:  The 7-Norbornadienyl Cation.  An NMR Validation of its ab initio Structure, Angew. Chem., International Edition 28, 1042-1044 (1989).