Search Results - "PULAY, PETER"

A perspective on the CASPT2 method by Pulay, Peter

“…The CASPT2 method, developed by Roos and coworkers, is reviewed. The rationale for a method that can deal with arbitrary strongly correlated systems at…”
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Analytical derivatives, forces, force constants, molecular geometries, and related response properties in electronic structure theory by Pulay, Peter

“…Analytical calculation of energy derivatives with respect to nuclear coordinates revolutionized applied molecular quantum mechanics by allowing the routine…”
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High accuracy benchmark calculations on the benzene dimer potential energy surface by Janowski, Tomasz, Pulay, Peter

“…We have optimized the geometries of the main conformations on the benzene dimer at the QCISD(T)/aug-cc-pVTZ level. For each optimized geometry, single point…”
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Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes by Sedlak, Robert, Janowski, Tomasz, Pitoňák, Michal, Řezáč, Jan, Pulay, Peter, Hobza, Pavel

“…We evaluate the performance of the most widely used wave function, density functional theory, and semiempirical methods for the description of noncovalent…”
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Efficient Parallel Implementation of the CCSD External Exchange Operator and the Perturbative Triples (T) Energy Calculation by Janowski, Tomasz, Pulay, Peter

“…A new, efficient parallel algorithm is presented for the most expensive step in coupled cluster singles and doubles (CCSD) energy calculations, the external…”
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Ligand Redox Effects in the Synthesis, Electronic Structure, and Reactivity of an Alkyl−Alkyl Cross-Coupling Catalyst by Jones, Gavin D, Martin, Jason L, McFarland, Chris, Allen, Olivia R, Hall, Ryan E, Haley, Aireal D, Brandon, R. Jacob, Konovalova, Tatyana, Desrochers, Patrick J, Pulay, Peter, Vicic, David A

“…The ability of the terpyridine ligand to stabilize alkyl complexes of nickel has been central in obtaining a fundamental understanding of the key processes…”
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Accurate correlated calculation of the intermolecular potential surface in the coronene dimer by Janowski, Tomasz, Ford, Alan R., Pulay, Peter

“…The binding energy of the coronene dimer was determined by high level ab initio calculations. In the first step a potential energy surface was determined for…”
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Convex–concave stacking of curved conjugated networks: Benchmark calculations on the corannulene dimer by Janowski, Tomasz, Pulay, Peter, Sasith Karunarathna, A.A., Sygula, Andrzej, Saebø, Svein

“…[Display omitted] ► A binding energy for corannulene dimer was calculated at QCISD(T)/aug-cc-pVTZ level. ► Dispersion-corrected DFT functionals were tested…”
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A benchmark quantum chemical study of the stacking interaction between larger polycondensed aromatic hydrocarbons by Janowski, Tomasz, Pulay, Peter

“…Large-scale electronic structure calculations were performed for the interaction energy between coronene, C 24 H 12 with circumcoronene, C 54 H 18 , and…”
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Ultrafast Quantum Mechanics/Molecular Mechanics Monte Carlo simulations using generalized multipole polarizabilities by Janowski, Tomasz, Wolinski, Krzysztof, Pulay, Peter

“…[Display omitted] ► A very fast and accurate method is presented for QM/MM simulation of solutions. ► The quantum energy in the solvent electric field is…”
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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…”
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Accuracy of the three-body fragment molecular orbital method applied to Møller-Plesset perturbation theory by Fedorov, Dmitri G., Ishimura, Kazuya, Ishida, Toyokazu, Kitaura, Kazuo, Pulay, Peter, Nagase, Shigeru

“…The three‐body energy expansion in the fragment molecular orbital method (FMO) was applied to the 2nd order Møller–Plesset theory (MP2). The accuracy of both…”
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New parallel algorithm for MP2 energy gradient calculations by Ishimura, Kazuya, Pulay, Peter, Nagase, Shigeru

“…A new parallel algorithm has been developed for calculating the analytic energy derivatives of full accuracy second order Møller‐Plesset perturbation theory…”
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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…”
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A potential surface for the interaction between water and coronene as a model for a hydrophobic surface by Huff, Estelle M., Pulay, Peter

“…The potential energy surface for the interaction of a coronene molecule, as a model for a graphitic sheet, with a water molecule over its central ring has been…”
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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…”
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Efficient calculation of the energy of a molecule in an arbitrary electric field by Pulay, Peter, Janowski, Tomasz

“…In thermodynamic (e.g., Monte Carlo) simulations with electronic embedding, the energy of the active site or solute must be calculated for millions of…”
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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…”
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Array files for computational chemistry: MP2 energies by Ford, Alan R., Janowski, Tomasz, Pulay, Peter

“…A simple message‐passing implementation for distributed disk storage, called array files (AF), is described. It is designed primarily for parallelizing…”
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A Benchmark Comparison of σ/σ and π/π Dispersion: the Dimers of Naphthalene and Decalin, and Coronene and Perhydrocoronene by Janowski, Tomasz, Pulay, Peter

“…The stacking interaction between π systems is a well-recognized structural motif, but stacking between σ systems was long considered of secondary importance. A…”
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