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:
““It looks as if
Some pallid thing had squashed its features flat
And its eyes shut with overeagerness
To see what people found so interesting
In one another, and had gone to sleep
Of its own stupid lack of understanding,
Or broken its white neck of mushroom stuff
Short off, and died against the windowpane.””
—Robert Frost (1874–1963)
“The features of our face are hardly more than gestures which force of habit made permanent. Nature, like the destruction of Pompeii, like the metamorphosis of a nymph into a tree, has arrested us in an accustomed movement.”
—Marcel Proust (1871–1922)
“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)