Feature List¶

Model Hamiltonians¶

XC energy functionals and potentials
Relativistic effects: ZORA and spin-orbit coupling (including non-collinear magnetization)
COSMO solvation model
Homogeneous electric and magnetic fields

Structure and Reactivity¶

Geometry optimization, transition state search, linear transit, PES-scan, molecular dynamics via AMS. See the AMS Manual for details.
Formation energy with respect to isolated atoms (which are computed with a fully numerical Herman-Skillman type subprogram)

Spectroscopy and Properties¶

Normal modes, phonon dispersion curves (and related thermodynamic properties) and elastic tensor via AMS See the AMS Manual for details.
Frequency-dependent dielectric function of systems periodic in one, two and three dimensions in the Time-dependent Current-DFT (TD-CDFT) formalism
ESR and EPR (electron paramagnetic resonance) and EFG (Nuclear Quadrupole Interaction)
Form factors (X-ray structures)
NMR shielding tensor

Charge transport¶

Non-Equilibrium Green’s Function (NEGF) for calculating transmission function and current
Effective mass for electrons and holes mobility

Analysis¶

Various Atomic charges, including Mulliken, Hirshfeld, CM5 and Voronoi
Mulliken populations for basis functions, overlap populations between atoms or between basis functions
Densities-of-States: DOS, PDOS and OPWDOS/COOP (see also: Band Structure and COOP tutorial)
Local Densities-of-States LDOS (STM images)
3D filed plotting of various properties, such as orbitals (Bloch-waves), deformation densities, Coulomb potentials, …
Band Structure plot along edges of the Brillouin zone
Fermi surface: (view with amsbands)
Fragment orbitals and a Mulliken type population analysis in terms of the fragment orbitals
Quantum Theory of Atoms In Molecules (QT-AIM, aka Bader Analysis). Atomic charges and critical points
Electron Localization Function (ELF)
Fragment based Periodic Energy Decomposition Analysis (PEDA)
PEDA combined with Natural Orbitals for Chemical Valency (NOCV) to decompose the orbital relaxation (PEDA-NOCV)

Electronic Structure

ADF

Periodic DFT

DFTB & MOPAC

Interatomic Potentials

ReaxFF

Machine Learning Potentials

Force Fields

kMC and Microkinetics

Bumblebee: OLED stacks

Fluid Thermodynamics

COSMO-RS

Workflows and Utilities

OLED workflows

ChemTraYzer2

Conformers

Reactions Discovery

AMS Driver

Properties

PES Exploration

Molecular Dynamics

Monte Carlo

Interfaces

ParAMS

PLAMS

GUI

VASP

Downloads

Windows

Mac

Linux

Documentation

Overview

Tutorials

Installation Manual

Brochures

Other Resources

Changelog

Workshops

Knowledgebank

FAQ

Pricing and licensing

Feature List¶

Model Hamiltonians¶

Structure and Reactivity¶

Spectroscopy and Properties¶

Charge transport¶

Analysis¶