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Hamiltonian Matrix Elements and Overlaps between Atomic Orbital-Based Determinants

2 Hamiltonian Matrix Elements and Overlaps between Atomic Orbital-Based Determinants [Pg.68]

Matrix elements between two different determinants, for example, aabb and ccdd, follow from the equation, [Pg.68]

The Hamiltonian matrix element between the two determinants is then calculated by summing up the energy terms of the third column of Table 3. A.2. [Pg.68]

As before, the overlap between the two determinants can be calculated from their Hamiltonian matrix element, by replacing the h terms by S terms and dividing the result by the number of electrons  [Pg.68]




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And overlap

Atom matrix

Atom-based

Atomic orbital overlap

Atomic orbitals and

Atomic orbitals overlap

Atomic overlap matrix

Base matrix

Bases determination

Determinants and Matrices

Elemental base

Elements Determined

Elements atoms and

Hamiltonian matrix elements

Matrix determinant

Matrix element

Matrix element between determinants

Orbital overlap

Orbitals overlap

Orbitals overlapping

Overlap elements

Overlap matrix

Overlapping atoms

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