P
Peter Pulay
Researcher at University of Arkansas
Publications - 43
Citations - 12062
Peter Pulay is an academic researcher from University of Arkansas. The author has contributed to research in topics: Ab initio & Basis set. The author has an hindex of 26, co-authored 43 publications receiving 11482 citations. Previous affiliations of Peter Pulay include Florida State University College of Arts and Sciences & University of Texas at Austin.
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Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations
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Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules
TL;DR: In this article, it is suggested that force constants should be calculated by differentiating the forces numerically, which is numerically more accurate and requires less computation than the customary one of differentiating energy numerically twice.
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Systematic AB Initio Gradient Calculation of Molecular Geometries, Force Constants, and Dipole Moment Derivatives
TL;DR: In this paper, a new basis set, denoted 4-21, is presented for first-row atoms, which is nearly equivalent to the 4-31G set but requires less computational effort.
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Geometry optimization in redundant internal coordinates
Peter Pulay,Géza Fogarasi +1 more
TL;DR: In this article, the gradient geometry optimization procedure is reformulated in terms of redundant internal coordinates, by replacing the matrix inverse with the generalized inverse, the usual Newton-Raphson-type algorithms can be formulated in exactly the same way for redundant and nonredundant coordinates.
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High accuracy benchmark calculations on the benzene dimer potential energy surface
Tomasz Janowski,Peter Pulay +1 more
TL;DR: In this article, a parallel CCSD(T)/QCISD (T) program was used to optimize the geometries of the main conformations and performed potential scans on the benzene dimer at the QCISD-T)/aug-cc-pVTZ level.