Products
- ORCA
- WEASEL
Services
About
- FACCTs
- Team
- Careers
News
Documentation
- ORCA
- WEASEL
Contact us

Hide navigation sidebar

Hide table of contents sidebar

Toggle site navigation sidebar

ORCA 5.0 tutorials

Toggle table of contents sidebar

ORCA 5.0 tutorials

First steps

How to cite
Installing ORCA
Hello water! Your first ORCA calculation
Input and Output
Running a calculation in parallel
Using Avogadro as a GUI
Solving common issues

Workflows

Compound Jobs
Extrapolation Techniques

Properties

Single point energies
Geometry optimization
Vibrational frequencies
Thermodynamics
Implicit Solvation Models
Correlation energy
Relativistic corrections
Dispersion corrections
Local Energy Decomposition (LED)
Fractional occupation density (FOD) analysis
Charge Models

Reactivity

Finding transition states with NEB-TS
Calculating accurate energy barriers
Kinectic Isotope Effects
Plotting Fukui functions

Spectroscopy

Infrared and Raman
UVVis spectroscopy
Electronic Circular Dichroism
Spin-orbit coupling
Predicting EPR
NMR spectra

Multiscale methods

Starting with Multiscale models - QM/XTB ONIOM
ONIOM methods beyond QM/XTB
Multiscale NEB-TS for transition states

Toggle table of contents sidebar

Index

Products
- ORCA
- WEASEL
Services
About
Documentation
- ORCA
- WEASEL
News
Contact
Customers

Subscribe to our
newsletter

By entering your email address, you agree to receive our newsletter. After registration you will receive an email with a confirmation link which you must click to receive the newsletter. You can unsubscribe at any time by using the link directly in the newsletter. We use the service Cleverreach. You can find more detailed information in our privacy policy.

© 2024 FACCTs

Imprint
Privacy policy