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:
“The vulgar call good fortune that which really is produced by the calculations of genius.”
—Ralph Waldo Emerson (1803–1882)
“Now, since our condition accommodates things to itself, and transforms them according to itself, we no longer know things in their reality; for nothing comes to us that is not altered and falsified by our Senses. When the compass, the square, and the rule are untrue, all the calculations drawn from them, all the buildings erected by their measure, are of necessity also defective and out of plumb. The uncertainty of our senses renders uncertain everything that they produce.”
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“Heaven’s calculations don’t follow man’s calculations.”
—Chinese proverb.