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

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Improved SCF convergence acceleration von Pulay, P.

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Assessment of the Handy–Cohen optimized exchange density functional for organic reactions von Baker, Jon, Pulay, Peter

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Can (semi)local density functional theory account for the London dispersion forces? von Kristyán, Sándor, Pulay, Péter

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Second-order Møller–Plesset calculations with dual basis sets von Wolinski, Krzysztof, Pulay, Peter

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

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The Fourier transform Coulomb method: Efficient and accurate calculation of the Coulomb operator in a Gaussian basis von Füsti-Molnár, László, Pulay, Peter

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

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Accurate molecular integrals and energies using combined plane wave and Gaussian basis sets in molecular electronic structure theory von Füsti-Molnar, László, Pulay, Peter

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A low-scaling method for second order Møller–Plesset calculations von Saebø, Svein, Pulay, Peter

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

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

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

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THE CALCULATION OF ABINITIO MOLECULAR GEOMETRIES - EFFICIENT OPTIMIZATION BY NATURAL INTERNAL COORDINATES AND EMPIRICAL CORRECTION BY OFFSET FORCES von FOGARASI, G, ZHOU, XF, TAYLOR, PW, PULAY, P

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

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Comparison of the boys and Pipek-Mezey localizations in the local correlation approach and automatic virtual basis selection von Boughton, James W., Pulay, Peter

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An efficient atomic orbital based second-order Møller-Plesset gradient program von Saebø, Svein, Baker, Jon, Wolinski, Krzysztof, Pulay, Peter

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

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Ab initio geometry optimization for large molecules von Eckert, Frank, Pulay, Peter, Werner, Hans-Joachim

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Theoretical and Experimental Study of the Vibrational Spectra of the α, β, and δ Phases of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) von Brand, Holmann V, Rabie, Ronald L, Funk, David J, Diaz-Acosta, Irina, Pulay, Peter, Lippert, Thomas K

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