An improved semidirect formulation of the analytical gradient of the second-order Møller-Plesset energy is presented. This reduces the disc and memory requirements to be exactly the same as for a semidirect MP2 calculation of the energy alone. The same reduction is transparently achieved for frozen orbitals. The efficiency of the new method is assessed with split valence plus polarization force calculations on an asymmetric configuration of free base porphin.
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Martin Head‐Gordon (1999) studied this question.
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