论文信息 - Orbital-invariant formulation of the MP2-R12 method

Orbital-invariant formulation of the MP2-R12 method

Abstract The MP2-R12 method can be modified to make the resulting energy invariant with respect to orbital rotations within the occupied space. The present extension of the method can be readily implemented into existing computer codes. With the new scheme, an accurate potential energy curve of the beryllium dimer is obtained.

Wim Klopper | W. Klopper

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