OpenEye QM Psi4 Floes Documentation
OpenEye QM Psi4 Floes package uses Psi4 for Quantum Mechanical calculations ([Turney-2012], [Parrish-2017]).
Contents:
- Psi4 QM Floes
- Psi4 HF3c Dipole Moment
- Psi4 QM Complete Molecule Torsion Scan
- Psi4 QM Conformer Ensemble
- Psi4 QM Fragmentation and Torsion Scanning
- Psi4 QM Geometry Optimization
- Psi4 QM Interaction Energy
- Psi4 QM Local Minima Search
- Psi4 QM Property Calculation
- Psi4 QM SMARTS Torsion Scan
- Psi4 QM Tautomer Floe
- Psi4 QM UI Atom Selection Torsion Scanning
- Psi4 QM Vacuum Entropy Floe
- How-To Guides
- Frequently Asked Questions
- Release Notes
- Bibliography