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Getting started

Pushing the limits
Installing the program
Running on a laptop/desktop
Running on a cluster
Input text file keywords

Model chemistry

Molecule
Reference states
Exchange–correlation functionals
Basis sets
Hamiltonian
Environment

Properties

Potential energy surfaces
UV/vis absorption/emission
Optical activity and dichroism
Vibrational spectroscopies
Magnetic resonances
Linear response
Multi-photon interactions
X-ray spectroscpies

Visualization

Jupyter notebooks
VIAMD software

Advanced users

Program structure
Source code structure
Programming style

References

References

Repository
Open issue

.md

VIAMD software

VIAMD software#

VIAMD .. h5 file—–

link to the VIAMD wiki.

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Jupyter notebooks

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Program structure

By The VeloxChem team

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