CRYSTAL TUTORIALS WEB SITE
© B. Civalleri - C. Roetti (editors)
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Getting acquainted with CRYSTAL
Quick tour: Single-point Energy Calculation
Quick tour: Geometry Optimization
Quick tour: Harmonic Vibrational Frequencies
CRYSTAL Input: Geometry
CRYSTAL Input: Basis set
CRYSTAL Input: SCF & Other
Basic options
All-inclusive Introduction
Single-point Energy Calculation
SCF Convergence Tools
Geometry Optimization
How to model...
Surfaces
Nanotubes
NanoRods & NanoCrystals
Fullerenes
Disordered Systems & Solid Solutions
Metallic systems
Metal/Oxide Interfaces
Defects
Magnetic Systems
Structural manipulation with the MOLDRAW graphical package
Multi-Wall Nanotubes
One-electron properties
Band Structure, Density of States, Charge Density map
TOPOND (Charge Density Topological Analysis)
Electron Momentum Density
Color-coded 3D plots
How to plot Crystalline Orbitals
Lattice dynamics &
thermodynamics
Vibrational Frequencies Calculation
Phonon Dispersion
Thermodynamics
Quasi - Harmonic Approximation
Equation of State
Response properties
Dielectric: Coupled Perturbed HF/DFT
Dielectric: Finite Field
Elastic Piezoelectric Photoelastic
Advanced options
Transition State Search
How to use 4f-in-core ECPs
How to run CRYSTAL on HPC
Dispersion & BSSE corrections
CRYSCOR: the MP2 energy correction (only in CRYSTAL14)
Electron Transport Properties
CRYSPLOT
How to run...
Manuals
CRYSTAL17 User's Manual
Home
Getting acquainted with CRYSTAL
Quick tour: Single-point Energy Calculation
Quick tour: Geometry Optimization
Quick tour: Harmonic Vibrational Frequencies
CRYSTAL Input: Geometry
CRYSTAL Input: Basis set
CRYSTAL Input: SCF & Other
Basic options
All-inclusive Introduction
Single-point Energy Calculation
SCF Convergence Tools
Geometry Optimization
How to model...
Surfaces
Nanotubes
NanoRods & NanoCrystals
Fullerenes
Disordered Systems & Solid Solutions
Metallic systems
Metal/Oxide Interfaces
Defects
Magnetic Systems
Structural manipulation with the MOLDRAW graphical package
Multi-Wall Nanotubes
One electron properties
Band Structure, Density of States, Charge Density map
TOPOND (Charge Density Topological Analysis)
Electron Momentum Density
Color-coded 3D plots
How to plot Crystalline Orbitals
Lattice dynamics & thermo-
dynamics
Vibrational Frequencies Calculation
Phonon Dispersion
Thermodynamics
Quasi - Harmonic Approximation
Equation of State
Response properties
Dielectric: Coupled Perturbed HF/DFT
Dielectric: Finite Field
Elastic Piezoelectric Photoelastic
Advanced options
Transition State Search
How to use 4f-in-core ECPs
How to run CRYSTAL on HPC
Dispersion & BSSE corrections
CRYSCOR: the MP2 energy correction (only in CRYSTAL14)
Electron Transport Properties