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Atomic Expectation Value of a General Operator

Bart6k-Partay, The Gaussian Approximation Potential, Springer Theses, [Pg.57]

Each basis function f)a belongs to a certain atom, thus we use the partitioning [Pg.58]

The total number of electrons is obtained by setting the operator to O = 1  [Pg.58]

See other pages where Atomic Expectation Value of a General Operator is mentioned: [Pg.57]   


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A operator

A values

Atom generalized

Atomic values

Atomizer operation

Expectancies

Expectation operator

Expectation value

Expectation value of operator

Expectations

Expected

General Atomic

General Atomics

General Expectations

General operation

Generalized operator

Operator general

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