Features
The basic capabilities of PSI are concentrated around the following methods of quantum chemistry:
- Hartree-Fock
- Coupled cluster
- CASSCF
- multireference configuration interaction methods.
Several methods are available for computing excited electronic states, including configuration interaction singles (CIS), the random phase approximation (RPA), and equation-of-motion coupled cluster (EOM-CCSD). PSI3 also includes the explicitly-correlated MP2-R12 method and the ability to compute the Born-Oppenheimer diagonal correction using configuration interaction wavefunctions.
Read more about this topic: PSI (computational Chemistry)
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