The results of numerical simulations of ASP for the molecular structure in which two Be–H bonds of BeH2 molecule are simultaneously elongated. (IMAGE)

Osaka Metropolitan University

The results of numerical simulations of ASP for the molecular structure in which two Be–H bonds of BeH2 molecule are simultaneously elongated.

Caption

The left figure shows the length of time to vary the Hamiltonian with ASP and the right figure shows the overlap squared value with the complete active space configuration interaction (CASCI) wave function (as the overlap squared approaches 1, the better the approximation accuracy of the wave function).

Credit

Kenji Sugisaki, Kazunobu Sato, and Takeji Takui, Osaka Metropolitan University

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