Calculations
GVB code in some programs, particularly GAMESS (US), can also be used to do a variety of restricted open-shell Hartree-Fock calculations, such as those with one or three electrons in two pi-electron molecular orbitals while retaining the degeneracy of the orbitals. This wave function is essentially a two-determinant function, rather than the one-determinant function of the restricted Hartree-Fock method.
Read more about this topic: Generalized Valence Bond
Famous quotes containing the word calculations:
“Nowhere are our calculations more frequently upset than in war.”
—Titus Livius (Livy)
“He who is conversant with the supernal powers will not worship these inferior deities of the wind, waves, tide, and sunshine. But we would not disparage the importance of such calculations as we have described. They are truths in physics because they are true in ethics.”
—Henry David Thoreau (1817–1862)
“The vulgar call good fortune that which really is produced by the calculations of genius.”
—Ralph Waldo Emerson (1803–1882)