Psi3 is an Open Source Quantum Chemistry Code designed to perform high-accuracy calculations on small and medium molecules.
- Available Theoretical Methods
- Hartree-Fock SCF
- Complete and Restricted Active Space SCF (CASSCF/RASSCF)
- Second-Order Møller-Plesset Perturbation Theory (MP2 & R12-MP2)
- Coupled-Cluster Methods
- Configuration Interaction
- Geometry Optimization
- Computation of Vibrational Frequencies
- Calculation of One-Electron Properties
Psi3 (Version 3.4.0) can either be used serially or on Shared Memory Machines.
Click here for a serial script (e.g. on delicatearch).
All CHPC Software Documentation has been moved: https://www.chpc.utah.edu/documentation/software/index.php
This includes a searchable database found: https://www.chpc.utah.edu/software/chpc/