G
Géza Fogarasi
Researcher at Eötvös Loránd University
Publications - 67
Citations - 7241
Géza Fogarasi is an academic researcher from Eötvös Loránd University. The author has contributed to research in topics: Ab initio & Ab initio quantum chemistry methods. The author has an hindex of 33, co-authored 67 publications receiving 7007 citations. Previous affiliations of Géza Fogarasi include University of Texas at Austin & University of Arkansas.
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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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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
TL;DR: In this article, the authors used the 4-21 Gaussian basis set to calculate in and out-of-plane force fields for the title compounds at the ab initio HartreeFock level.
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The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces
TL;DR: In this paper, a set of internal coordinates, the natural valence coordinates, is proposed to reduce both harmonic and anharmonic coupling terms in the potential function as much as possible in a purely geometrical definition.
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Force field, dipole moment derivatives, and vibronic constants of benzene from a combination of experimental and ab initio quantum chemical information
TL;DR: In this article, the quadratic and most important cubic force constants of benzene have been determined from ab initio Hartree-Fock calculations with a double-zeta basis set.
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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.