Peter Pulay

发表

A new parallel algorithm of MP2 energy calculations

Kazuya Ishimura, Peter Pulay, Shigeru Nagase, 2006, J. Comput. Chem..

Integral transformation with low-order scaling for large local second-order Møller-Plesset calculations

Guntram Rauhut, Peter Pulay, Hans-Joachim Werner, 1998, J. Comput. Chem..

Ab initio geometry optimization for large molecules

Peter Pulay, Hans-Joachim Werner, Frank Eckert, 1997, Journal of Computational Chemistry.

Array files for computational chemistry: MP2 energies

Tomasz Janowski, Peter Pulay, Alan R. Ford, 2007, J. Comput. Chem..

Accurate prediction of proton chemical shifts. II. Peptide analogues

Bing Wang, Peter Pulay, James F. Hinton, 2002, J. Comput. Chem..

Methods for parallel computation of SCF NMR chemical shifts by GIAO method: Efficient integral calculation, multi-Fock algorithm, and pseudodiagonalization

Peter Pulay, James F. Hinton, Krzysztof Wolinski, 1997, J. Comput. Chem..

Quantum chemistry in parallel with PQS

Tomasz Janowski, Jon Baker, Peter Pulay, 2009, J. Comput. Chem..

New parallel algorithm for MP2 energy gradient calculations

Kazuya Ishimura, Peter Pulay, Shigeru Nagase, 2007, J. Comput. Chem..

Density functional based vibrational study of conformational isomers: Molecular rearrangement of benzofuroxan

Guntram Rauhut, Peter Pulay, Andrzej A. Jarzecki, 1997, J. Comput. Chem..

Efficient Parallel Implementation of the CCSD External Exchange Operator and the Perturbative Triples (T) Energy Calculation.

Tomasz Janowski, Peter Pulay, P. Pulay, 2008, Journal of chemical theory and computation.

Predicting the vibrational spectra of some simple fluorocarbons by direct scaling of primitive valence force constants

Jon Baker, Peter Pulay, 1998, J. Comput. Chem..

Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbons

Bing Wang, Peter Pulay, Ulrich Fleischer, 2001, J. Comput. Chem..

Accuracy of the three‐body fragment molecular orbital method applied to Møller–Plesset perturbation theory

Kazuya Ishimura, Peter Pulay, Shigeru Nagase, 2007, J. Comput. Chem..

Efficient geometry optimization of molecular clusters

Jon Baker, Peter Pulay, 2000, J. Comput. Chem..

Comparison of the boys and Pipek–Mezey localizations in the local correlation approach and automatic virtual basis selection

Peter Pulay, James W. Boughton, P. Pulay, 1993, J. Comput. Chem..

An efficient parallel algorithm for the calculation of canonical MP2 energies

Jon Baker, Peter Pulay, P. Pulay, 2002, J. Comput. Chem..

Parallel DFT gradients using the Fourier Transform Coulomb method

Jon Baker, Peter Pulay, Krzysztof Wolinski, 2007, J. Comput. Chem..

Parallel stored‐integral and semidirect Hartree–Fock and DFT methods with data compression

Jon Baker, Peter Pulay, Alexander V. Mitin, 2003, J. Comput. Chem..

H2, Ne, and N2 Energies of Encapsulation into C60 Evaluated with the MPWB1K Functional.

Peter Pulay, Shigeru Nagase, Zdeněk Slanina, 2006, Journal of chemical theory and computation.

Array Files for Out-of-Core Computations

Amy W. Apon, Peter Pulay, Yueyue Zhang, 2003, PDPTA.

Accuracy and efficiency of atomic basis set methods versus plane wave calculations with ultrasoft pseudopotentials for DNA base molecules

Jon Baker, Peter Pulay, Massimo Malagoli, 2005, J. Comput. Chem..

Assessment of the OLYP and O3LYP density functionals for first‐row transition metals

Jon Baker, Peter Pulay, P. Pulay, 2003, J. Comput. Chem..

What Is the Price of Open-Source Software?

Peter Pulay, John M Herbert, Frederick R Manby, 2015, The journal of physical chemistry letters.

Localizability of dynamic electron correlation

Peter Pulay, P. Pulay, 1983 .

Parallel Calculation of Coupled Cluster Singles and Doubles Wave Functions Using Array Files.

Peter Pulay, P. Pulay, T. Janowski, 2007, Journal of chemical theory and computation.

Geometry optimization of atomic microclusters using inverse‐power distance coordinates

Jon Baker, Peter Pulay, P. Pulay, 1996 .

Efficient calculation of canonical MP2 energies

Peter Pulay, Krzysztof Wolinski, Svein Saebo, 2001 .

Gaussian-based first-principles calculations on large systems using the Fourier Transform Coulomb method

Peter Pulay, L. Füsti-Molnár, 2003 .

Parallel Density Functional Theory Energies using the Fourier Transform Coulomb Method

Jon Baker, Peter Pulay, Laszlo Fusti-Molnar, 2004 .

An efficient atomic orbital based second-order Møller-Plesset gradient program.

Jon Baker, Peter Pulay, Krzysztof Wolinski, 2004, The Journal of chemical physics.

Second and third derivatives of variational energy expressions: Application to multiconfigurational self‐consistent field wave functions

Peter Pulay, P. Pulay, 1983 .

Assessment of density functional methods for nuclear magnetic resonance shielding calculations

Peter Pulay, Gábor Magyarfalvi, P. Pulay, 2003 .

Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields. [Erratum to document cited in CA122:199802]

Guntram Rauhut, Peter Pulay, P. Pulay, 1995 .

A benchmark comparison of σ/σ and π/π dispersion: the dimers of naphthalene and decalin, and coronene and perhydrocoronene.

Peter Pulay, P. Pulay, T. Janowski, 2012, Journal of the American Chemical Society.

Recent developments in the PQS program

Jon Baker, Peter Pulay, Krzysztof Wolinski, 2012 .

Ab initio geometry optimization for large molecules

Peter Pulay, Hans-Joachim Werner, Frank Eckert, 1997, J. Comput. Chem..

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

Peter Pulay, James E. Boggs, P. Pulay, 1983 .

Peter Pulay, P. Pulay, T. Janowski, 2010 .

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)

T. Lippert, Peter Pulay, R. L. Rabie, 2002 .

The unrestricted natural orbital–complete active space (UNO–CAS) method: An inexpensive alternative to the complete active space–self‐consistent‐field (CAS–SCF) method

Peter Pulay, P. Pulay, J. M. Bofill, 1989 .

Comparison of ab initio, CNDO/2 and experimental dipole moment derivatives for C2 hydrocarbons and formaldehyde

Peter Pulay, G. Jalsovszky, P. Pulay, 1975 .

CONSIDERATIONS REGARDING THE LOCAL TREATMENT OF LAPLACE TRANSFORM MPPT

Guntram Rauhut, Peter Pulay, P. Pulay, 1996 .

Consistent generalization of the Møller-Plesset partitioning to open-shell and multiconfigurational SCF reference states in many-body perturbation theory

Peter Pulay, Krzysztof Wolinski, P. Pulay, 1987 .

Accurate molecular integrals and energies using combined plane wave and Gaussian basis sets in molecular electronic structure theory

Peter Pulay, Laszlo Fusti-Molnar, P. Pulay, 2002 .

Orbital-invariant formulation and second-order gradient evaluation in Møller-Plesset perturbation theory

Peter Pulay, P. Pulay, S. Saebo, 1986 .

Assessment of the Handy–Cohen optimized exchange density functional for organic reactions

Jon Baker, Peter Pulay, P. Pulay, 2002 .

Analytical Derivative Methods in Quantum Chemistry

Peter Pulay, P. Pulay, 2007 .

Ultrafast Quantum Mechanics/Molecular Mechanics Monte Carlo simulations using generalized multipole polarizabilities

Peter Pulay, Krzysztof Wolinski, Tomasz Janowski, 2012 .

SYSTEMATIC AB INITIO GRADIENT CALCULATION OF MOLECULAR GEOMETRIES, FORCE CONSTANTS, AND DIPOLE MOMENT DERIVATIVES

Peter Pulay, James E. Boggs, Géza Fogarasi, 1979 .

An efficient direct method for geometry optimization of large molecules in internal coordinates

Peter Pulay, Béla Paizs, P. Pulay, 1998 .

The local correlation treatment. II. Implementation and tests

Peter Pulay, Svein Saebo, P. Pulay, 1988 .

Local configuration interaction: An efficient approach for larger molecules

Peter Pulay, Svein Saebo, P. Pulay, 1985 .

CAN (SEMI) LOCAL DENSITY FUNCTIONAL THEORY ACCOUNT FOR THE LONDON DISPERSION FORCES

Peter Pulay, P. Pulay, S. Kristyán, 1994 .

Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields

Guntram Rauhut, Peter Pulay, P. Pulay, 1995 .

Potential symmetry breaking, structure and definite vibrational assignment for azulene: Multiconfigurational and density functional results

Guntram Rauhut, Peter Pulay, Pawel M. Kozlowski, 1995 .

Integral transformation with low‐order scaling for large local second‐order Møller–Plesset calculations

Guntram Rauhut, Peter Pulay, Hans-Joachim Werner, 1998 .

Fourth‐order Mo/ller–Plessett perturbation theory in the local correlation treatment. I. Method

Peter Pulay, Svein Saebo, P. Pulay, 1987 .

Predicting the vibrational spectra of some simple fluorocarbons by direct scaling of primitive valence force constants

Jon Baker, Peter Pulay, P. Pulay, 1998, J. Comput. Chem..

Selection of active spaces for multiconfigurational wavefunctions.

Peter Pulay, Markus Reiher, Sebastian Keller, 2015, The Journal of chemical physics.

Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations

Peter Pulay, James F. Hinton, Krzysztof Wolinski, 1990 .

Multipole approximation of distant pair energies in local MP2 calculations

Georg Hetzer, Peter Pulay, Hans-Joachim Werner, 1998 .

A reliable and efficient first principles-based method for predicting pK(a) values. 2. Organic acids.

Jon Baker, Peter Pulay, P. Pulay, 2010, The journal of physical chemistry. A.

Geometry optimization in delocalized internal coordinates: An efficient quadratically scaling algorithm for large molecules

Jon Baker, Peter Pulay, P. Pulay, 1999 .

Newtonian molecular dynamics in general curvilinear internal coordinates

Peter Pulay, P. Pulay, B. Paizs, 2002 .

The Fourier transform Coulomb method: Efficient and accurate calculation of the Coulomb operator in a Gaussian basis

Peter Pulay, Laszlo Fusti-Molnar, P. Pulay, 2002 .

Fock matrix dynamics

Peter Pulay, P. Pulay, G. Fogarasi, 2004 .

Geometry optimization in redundant internal coordinates

Peter Pulay, P. Pulay, G. Fogarasi, 1992 .

Systematic AB Initio Gradient Calculation of Molecular Geometries, Force Constants, and Dipole Moment Derivatives

Peter Pulay, James E. Boggs, P. Pulay, 1979 .

The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces

Peter Pulay, P. Pulay, G. Fogarasi, 1992 .

Geometry optimization of large biomolecules in redundant internal coordinates

Jon Baker, Peter Pulay, Béla Paizs, 2000 .

Geometry optimization by direct inversion in the iterative subspace

Peter Pulay, P. Pulay, P. Császár, 1984 .

An efficient reformulation of the closed‐shell self‐consistent electron pair theory

Peter Pulay, Svein Saebo, P. Pulay, 1984 .

Generalized Mo/ller–Plesset perturbation theory: Second order results for two‐configuration, open‐shell excited singlet, and doublet wave functions

Peter Pulay, Krzysztof Wolinski, P. Pulay, 1989 .

Analytical energy gradients for local second-order Mo/ller–Plesset perturbation theory

Guntram Rauhut, Peter Pulay, Hans-Joachim Werner, 1998 .

Efficient elimination of basis set superposition errors by the local correlation method: Accurate ab initio studies of the water dimer

Peter Pulay, Svein Saebo, P. Pulay, 1993 .

Second-order Møller–Plesset calculations with dual basis sets

Peter Pulay, Krzysztof Wolinski, P. Pulay, 2003 .

Methods for parallel computation of SCF NMR chemical shifts by GIAO method: Efficient integral calculation, multi‐Fock algorithm, and pseudodiagonalization

Peter Pulay, James F. Hinton, Krzysztof Wolinski, 1997 .

A perspective on the CASPT2 method

Peter Pulay, P. Pulay, 2011 .

High accuracy benchmark calculations on the benzene dimer potential energy surface

Peter Pulay, P. Pulay, T. Janowski, 2007 .

Convergence and efficiency of the valence bond self-consistent field method

Peter Pulay, J. H. van Lenthe, P. Pulay, 1991 .

Direct Scaling of Primitive Valence Force Constants: An Alternative Approach to Scaled Quantum Mechanical Force Fields

Jon Baker, Peter Pulay, P. Pulay, 1998 .

Identification of Isomers from Calculated Vibrational Spectra. A Density Functional Study of Tetrachlorinated Dibenzodioxins

Guntram Rauhut, Peter Pulay, P. Pulay, 1995 .

A low-scaling method for second order Møller–Plesset calculations

Peter Pulay, Svein Saebo, P. Pulay, 2001 .

Comparison of NMR Shieldings Calculated from Hartree−Fock and Density Functional Wave Functions Using Gauge-Including Atomic Orbitals

Guntram Rauhut, Peter Pulay, P. Pulay, 1996 .

The tautomers of uracil : a local correlation treatment

Peter Pulay, James W. Boughton, P. Pulay, 1993 .

UHF natural orbitals for defining and starting MC‐SCF calculations

Peter Pulay, P. Pulay, T. Hamilton, 1988 .

Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules

Peter Pulay, P. Pulay, 1969 .

Theoretical study on the structures, force field, and vibrational spectra of cyclooctatetraene and cyclooctatetraene-d8

Ruifeng Liu, Peter Pulay, P. Pulay, 1993 .