C
Claudio M. Zicovich-Wilson
Researcher at Universidad Autónoma del Estado de Morelos
Publications - 139
Citations - 10686
Claudio M. Zicovich-Wilson is an academic researcher from Universidad Autónoma del Estado de Morelos. The author has contributed to research in topics: Ab initio & Basis set. The author has an hindex of 46, co-authored 139 publications receiving 9600 citations. Previous affiliations of Claudio M. Zicovich-Wilson include University of Turin & University of Valencia.
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CRYSTAL14: A program for the ab initio investigation of crystalline solids
Roberto Dovesi,Roberto Orlando,Alessandro Erba,Claudio M. Zicovich-Wilson,Bartolomeo Civalleri,Silvia Casassa,Lorenzo Maschio,Matteo Ferrabone,Marco De La Pierre,Philippe D'Arco,Philippe D'Arco,Yves Noël,Yves Noël,Mauro Causà,Michel Rérat,Bernard Kirtman +15 more
TL;DR: Crystal14 as discussed by the authors is an ab initio code that uses a Gaussian-type basis set: both pseudopotential and all-electron strategies are permitted; the latter is not much more expensive than the former up to the first second transition metal rows of the periodic table.
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Quantum-mechanical condensed matter simulations with CRYSTAL
Roberto Dovesi,Alessandro Erba,Roberto Orlando,Claudio M. Zicovich-Wilson,Bartolomeo Civalleri,Lorenzo Maschio,Michel Rérat,Silvia Casassa,Jacopo Baima,Simone Salustro,Bernard Kirtman +10 more
TL;DR: The Crystal program as discussed by the authors adopts atom-centered Gaussian-type functions as a basis set, which makes it possible to perform all-electron as well as pseudopotential calculations.
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CRYSTAL : a computational tool for the ab initio study of the electronic properties of crystals
Roberto Dovesi,Roberto Orlando,Bartolomeo Civalleri,Carla Roetti,V. R. Saunders,Claudio M. Zicovich-Wilson +5 more
TL;DR: The CRYSTAL program as discussed by the authors computes the electronic structure and properties of periodic systems (crystals, surfaces, polymers) within Hartree-Fock, Density Functional and various hybrid approximations.
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The Calculation of the Vibrational Frequencies of Crystalline Compounds and Its Implementation in the CRYSTAL Code
Fabien Pascale,Claudio M. Zicovich-Wilson,F. López Gejo,Bartolomeo Civalleri,Roberto Orlando,Roberto Dovesi +5 more
TL;DR: The problem of numerical accuracy in the calculation of vibrational frequencies of crystalline compounds from the hessian matrix is discussed with reference to α‐quartz (SiO2) as a case study and to the specific implementation in the CRYSTAL code.
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B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals
TL;DR: In this paper, the B3LYP method augmented with a damped empirical dispersion term (−f(R)C6/R6) is shown to yield structures and cohesive energies, for a representative set of molecular crystals, in excellent agreement with experimental data.