CRYSTAL14: A program for the ab initio investigation of crystalline solids

QR Code

CRYSTAL14: A program for the ab initio investigation of crystalline solids

The capabilities of the CRYSTAL14 program are presented, and the improvements made with respect to the previous CRYSTAL09 version discussed. CRYSTAL14 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...

Full description

Bibliographic Details
Main Authors:	Dovesi, R., Orlando, R., Erba, A., Zicovich-Wilson, C., Civalleri, B., Casassa, S., Maschio, L., Ferrabone, M., De La Pierre, M, D'Arco, P., Noël, Y., Causà, M., Rérat, M., Kirtman, B.
Format:	Journal Article
Published:	John Wiley & Sons Inc 2014
Online Access:	http://hdl.handle.net/20.500.11937/37917

Similar Items

Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals
by: Demichelis, Raffaella, et al.
Published: (2011)

Use of Ab Initio Methods for the Interpretation of the Experimental IR Reflectance Spectra of Crystalline Compounds
by: De La Pierre, Marco, et al.
Published: (2014)

On the full exploitation of symmetry in periodic (as well as molecular) self-consistentfield ab initio calculations
by: Orlando, R., et al.
Published: (2014)

On the Use of Symmetry in the Ab Initio Quantum Mechanical Simulation of Nanotubes and Related Materials
by: Noel, Y., et al.
Published: (2010)

Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional
by: Noël, Y., et al.
Published: (2012)

Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to large three-dimensional compounds
by: De La Pierre, Marco, et al.
Published: (2014)

Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional
by: Demichelis, Raffaella, et al.
Published: (2010)

Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation
by: D’Arco, P., et al.
Published: (2009)

Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study
by: Noël, Y., et al.
Published: (2014)

The vibrational spectrum of [alpha]-AlOOH diaspore: An ab initio study with the CRYSTAL code
by: Demichelis, Raffaella, et al.
Published: (2007)

The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study
by: Dovesi, R., et al.
Published: (2011)

Vibrational Spectroscopy of Minerals through Ab Initio Methods
by: de la Pierre, Marco, et al.
Published: (2016)

Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the CRYSTAL06 code
by: Demichelis, Raffaella, et al.
Published: (2008)

Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases
by: De La Pierre, Marco, et al.
Published: (2013)

Symmetry and random sampling of symmetry independent configurations for the simulation of disordered solids
by: D'Arco, P., et al.
Published: (2013)

On the use of symmetry in configurational analysis for the simulation of disordered solids
by: Mustapha, S., et al.
Published: (2013)

Ab initio quantum mechanical study of [gamma]-AlOOH Boehmite: structure and vibrational spectrum
by: Noel, Y., et al.
Published: (2009)

Erratum: The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study (American Mineralogist (2011) 96 (1787-1798) DOI:10.2138/am.2013.615)
by: Dovesi, R., et al.
Published: (2013)

Ab Initio Modelling of the Structure and Properties of Crystalline Calcium Carbonate
by: Demichelis, Raffaella, et al.
Published: (2016)

Assessing Thermochemical Properties of Materials through Ab initio Quantum-mechanical Methods: The Case of α-Al2O3
by: Erba, A., et al.
Published: (2015)

Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine
by: Valenzano, L., et al.
Published: (2009)

Ab-initio Quantum Mechanical Study of Akdalaite (5Al2O3· H2O): Structure and Vibrational Spectrum
by: Demichelis, Raffaella, et al.
Published: (2008)

Performance of 12 DFT Functionals in the Study of Crystal Systems: Al2SiO5 Orthosilicates and Al Hydroxides as a Case Study
by: Demichelis, Raffaella, et al.
Published: (2010)

Ab Initio investigation of the interaction of H2 with lithium exchanged low-silica chabazites
by: Civalleri, B., et al.
Published: (2008)

Magnetic Interactions in Ca3Fe2Ge3O12 and Ca3Cr2Ge3O12 Garnets. An ab initio All-Electron Quantum Mechanical Simulation
by: Meyer, A., et al.
Published: (2010)

Ab initio periodic modelling of the vibrational spectra of molecular crystals: the case of uracil
by: De La Pierre, Marco, et al.
Published: (2018)

Ab initio investigation of majorite and pyrope garnets: Lattice dynamics and vibrational spectra
by: De La Pierre, Marco, et al.
Published: (2016)

On the Performance of Eleven DFT Functionals in the Description of the Vibrational Propertiesof Aluminosilicates
by: Demichelis, Raffaella, et al.
Published: (2010)

Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0 and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4
by: De La Pierre, Marco, et al.
Published: (2011)

The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study
by: De La Pierre, Marco, et al.
Published: (2014)

Ab-initio simulations of magnetic iron sulphides
by: Wright, Kathleen, et al.
Published: (2005)

The infrared vibrational spectrum of andradite-grossular solid solutions: A quantum mechanical simulation
by: De La Pierre, Marco, et al.
Published: (2013)

Quantum confinement effects in Gallium Nitride nanostructures: Ab initio investigations
by: Carter, Damien, et al.
Published: (2009)

The CRYSTAL code, 1976-2020 and beyond, a long story
by: Dovesi, R., et al.
Published: (2020)

On the use of symmetry in SCF calculations. The case of fullerenes and nanotubes
by: Zicovich-Wilson, C., et al.
Published: (2012)

Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study
by: Cucinotta, C., et al.
Published: (2009)

The Raman spectrum of grossular garnet: a quantum mechanical simulation of wavenumbers and intensities
by: Maschio, L., et al.
Published: (2014)

Approximate ab initio calculations and the method of molecular fragments
by: Brailsford, David F.
Published: (1975)

Ab initio energy calculations and macroscopic rate modeling of hydroformylation of higher alkenes by Rh-based catalyst
by: M.S., Shaharun, et al.
Published: (2009)

Ab Initio Calculations of the Main Crystal Surfaces of Forsterite (Mg2SiO4): A Preliminary Study to Understand the Nature of Geochemical Processes at the Olivine Interface
by: Bruno, M., et al.
Published: (2014)