A quick tour of
CRYSTAL
input and output
:
1.
Single point
2.
Geometry optimization
3.
Harmonic frequencies
Basic tutorials:
crystal
input:
1.
Geometry
2.
Basis set
3.
Hamiltonian, SCF&C
Introductory tutorials
Total energy single point
Geometry optimization
One electron properties
Vibrational frequencies
Surfaces and adsorption
Defects
Magnetic properties
Advanced tutorials:
Transition State (TS) search
Nanotube systems
Vibrational Frequencies
Metals: bulk and surfaces
Metal-oxide interfaces
Phase transitions
Elastic and piezoelectric tensors
High frequency dielectric constants by FIELD
High frequency dielectric constants by CPHF(KS)
EMD: Electron Momentum Density
Application of 4f-in-core ECPs for lanthanides
Updated 14-09-2012
crystal@unito.it