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)
Famous quotes containing the word features:
“All visible objects, man, are but as pasteboard masks. But in each event—in the living act, the undoubted deed—there, some unknown but still reasoning thing puts forth the mouldings of its features from behind the unreasoning mask. If man will strike, strike through the mask!”
—Herman Melville (1819–1891)
“Art is the child of Nature; yes,
Her darling child, in whom we trace
The features of the mother’s face,
Her aspect and her attitude.”
—Henry Wadsworth Longfellow (1807–1882)
“Each reader discovers for himself that, with respect to the simpler features of nature, succeeding poets have done little else than copy his similes.”
—Henry David Thoreau (1817–1862)