Examples

Geometry optimization

• Example: Simple geometry optimization
• Example: Two-stage geometry optimization with initial Hessian
• Example: Periodic lattice optimization under pressure
• Example: Phase Transition Due To External Nonuniform Stress
• Example: Boron nitride optimization under external stress
• Example: Graphene optimization under external stress
• Example: Constrained optimizations

Transition state search

• Example: TS search starting from initial Hessian
• Example: PES scan and TS search for H2 on graphene

Nudged Elastic Band (NEB)

• Nudged Elastic Band (NEB) Examples

Intrinsic reaction coordinate (IRC)

• Example: IRC for HCN
• Example: TS and IRC for Claisen reaction

PES scan

• Example: Linear transit
• Example: 2D PES scan

Molecular dynamics

• Example: Simple MD for H2
• Example: MD for a box of water

Vibrational analysis

• Example: Mode Refinement
• Example: Mode Tracking
• Example: Vibronic-Structure Tracking

PES point properties

• Example: Phonons for graphene
• Example: Phonons with isotopes
• Example: User-defined Brillouin zone for phonon dispersion
• Example: Elastic tensor

Pipe interface

• Example: ASE calculator as a pipe worker
• Example: AMS as a pipe worker