Search Results - "Pulay, P."

Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine−Methyl Thymine: Comparison with Lower-Cost Alternatives by Pitoňák, M, Janowski, T, Neogrády, P, Pulay, P, Hobza, P

“…We have performed large-scale calculations for the interaction energy of the stacked methyl adenine−methyl thymine complex at the CCSD(T)/aug-ccpVXZ (X = D,T)…”
Get full text

Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. I. Theory by PULAY, P.

“…The general expression for the exact forces on the nuclei (negative derivatives of the total energy with respect to the nuclear coordinates) is applied for…”
Get full text

Efficient calculation of canonical MP2 energies by Pulay, P., Saebo, S., Wolinski, K.

“…An efficient canonical second-order Møller–Plesset theory (MP2) procedure, based on the Saebo–Almlöf integral–direct transformation technique, coupled with…”
Get full text

Newtonian molecular dynamics in general curvilinear internal coordinates by Pulay, P., Paizs, B.

“…A simple formulation of Newtonian molecular dynamics in general internal coordinates is given. Our equation for the internal acceleration does not require the…”
Get full text

Ab initio quantum mechanical calculation of the chemical shift anisotropy of the hydrogen atom in the (Hi2O)17 cluster by HINTON, J. F, GUTHRIE, P, PULAY, P, WOLINSKI, K

Get full text

The size consistency of multi-reference Møller-Plesset perturbation theory by VAN DAM, HUUB J. J., VAN LENTHE, JOOP H., PULAY, PETER

“…The size consistency of multi-reference Møller-Plesset perturbation theory as a function of the structure of the zeroth-order Hamiltonian is studied. In…”
Get full text

Fock matrix dynamics by Pulay, Peter, Fogarasi, Géza

“…An efficient method is suggested for direct ab initio Born–Oppenheimer molecular dynamics. It is based on extrapolating the Fock matrices from previous time…”
Get full text

Direct Scaling of Primitive Valence Force Constants:  An Alternative Approach to Scaled Quantum Mechanical Force Fields by Baker, Jon, Jarzecki, Andrzej A, Pulay, Peter

“…We present an alternative approach to the derivation of scaled quantum mechanical (SQM) force fields involving the direct scaling of individual primitive…”
Get full text

Local Treatment of Electron Correlation by Saebo, S, Pulay, P

Get full text

A new parallel algorithm of MP2 energy calculations by Ishimura, Kazuya, Pulay, Peter, Nagase, Shigeru

“…A new parallel algorithm has been developed for second‐order Møller–Plesset perturbation theory (MP2) energy calculations. Its main projected applications are…”
Get full text

Structures, energetics, and vibrational frequencies of the silicon and germanium dichlorides and dibromides and their dimers by Coffin, J. M, Hamilton, T. P, Pulay, P, Hargittai, I

Get full text

Assessment of the OLYP and O3LYP density functionals for first-row transition metals by Baker, Jon, Pulay, Peter

“…We have investigated the performance of the OLYP and O3LYP density functionals for predicting atomic excitation energies and ionization potentials, and bond…”
Get full text

Ab initio quantum mechanical calculation of the chemical shift anisotropy of the hydrogen atom in the (H2O)17 water cluster by Hinton, J. F, Guthrie, P, Pulay, P, Wolinski, K

Get full text

Calculated and Experimental Geometries and Infrared Spectra of Metal Tris-Acetylacetonates:  Vibrational Spectroscopy as a Probe of Molecular Structure for Ionic Complexes. Part I by Diaz-Acosta, Irina, Baker, Jon, Cordes, Wallace, Pulay, Peter

“…The geometries and infrared spectra of the trivalent metal trisacetylacetonate complexes (M[O2C5H7]3) (M = Sc, Ti, V, Cr, Mn, Fe, Co, Al) have been calculated…”
Get full text

Multipole approximation of distant pair energies in local MP2 calculations by Hetzer, Georg, Pulay, Peter, Werner, Hans-Joachim

“…An approximation for treating the weak correlation of distant pairs in local MP2 calculations by multipole expansions is proposed. This leads to computational…”
Get full text

Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations by Wolinski, Krzysztof, Hinton, James F, Pulay, Peter

Get full text

Gaussian-based first-principles calculations on large systems using the Fourier Transform Coulomb method by Füsti-Molnár, L., Pulay, P.

“…The Fourier Transform Coulomb method is described and discussed. The method reduces the quadratic scaling of the calculation of the Coulomb energy and operator…”
Get full text

The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces by Fogarasi, Geza, Zhou, Xuefeng, Taylor, Patterson W, Pulay, Peter

Get full text

Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields by Rauhut, Guntram, Pulay, Peter

Get full text

Possibilities and limitations of ab initio calculation of vibrational spectra by Pulay, Péter

Get full text