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New in Q-Chem 5.4

Q-Chem 5.4 is the latest version of the Q-Chem software released in May 2021. Explore Q-Chem's new features and request your free Q-Chem trial today.

<a href="/explore/spectroscopy/vibronic">Vibronic and resonance Raman spectroscopy</a>

Vibronic and resonance Raman spectroscopy

<a href="/explore/excited-states/tdks">Real-time propagation of time-dependent Kohn-Sham equations</a>

Real-time propagation of time-dependent Kohn-Sham equations

Auger spectroscopy modeling

Auger spectroscopy modeling

AIRBED model for describing surface effects

AIRBED model for describing surface effects

<a href="/explore/pes/distort">Quantum mechanochemistry tools</a>

Quantum mechanochemistry tools

<a href="/explore/dft/dispersion-corrections">DFT-D4 empirical dispersion corrections</a>

DFT-D4 empirical dispersion corrections



Watch webinar “What is new in Q-Chem 5.4”

Want to try Q-Chem?

Request your free two-month trial today!

Webinar 40
What's New in Q-Chem 5.3
Webinar 40
Q-Chem 5.4
What's new in Q-Chem 5.4?
Webinar 50
[molecule] Teaching with Q-Chem
Special Webinar Event - Teaching with Q-Chem
Webinar 55
Webinar 12
What's New in Q-Chem 4.1
Webinar 12
Webinar 17
Q-Chem 4.2: An Engine for Innovation
Webinar 17
Webinar 23
New Features of Q-Chem 4.4
Webinar 23

Main navigation

  • Explore
    • -
      • Q-Chem 5.4 Highlights
      • Density Functional Theory
        • 200+ Density Functionals
        • Dispersion Corrections
        • Constrained DFT
      • Electron Correlation
      • Excited States
        • CIS and Time-Dependent DFT
        • Correlated Excited-State Methods
        • Wave Function Analysis Tools
      • Solvation and Embedding
        • Continuum Solvation Models
    • -
      • Spectroscopy Modeling
        • X-ray Spectroscopy by Correlated Methods
        • X-ray Spectroscopy by TDDFT and ROKS
      • Molecular Interactions
        • Energy Decomposition Analysis
        • Extended Symmetry-Adapted Perturbation Theory
      • Chemical Reactions
      • Molecular Dynamics
        • Ab initio Molecular Dynamics
        • Non-Adiabatic Dynamics
      • Explore Whitepapers
  • Learn
    • -
      • Getting Started with Q-Chem
      • Computational Labs
      • Teaching with Q-Chem
      • Webinars
      • User's Manual
      • Q-Chem Talk Forum
  • Try Now
    • -
      • Try with IQmol
      • Try on Your Own Computer
      • Try Q-Chem in the Cloud
  • Purchase
    • -
      • Request a Quote
      • QMP Subscription
      • Authorized Resellers
      • License Agreement
  • Support
    • -
      • Technical Support
      • User's Manual
      • Q-Chem Talk Forum
      • Q-Chem 5.4 Release Log
  • About Q-Chem
    • -
      • About Q-Chem
      • Developer Community
      • Q-Chem Team
      • Nick Besley Award
      • Michael Wormit Award
      • Publications
      • Partnerships
      • Summer at Q-Chem
      • Careers
      • Contact Us

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