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24 MØLLER PLESSET PERTURBATION THEORY

Closed-shell Møller-Plesset perturbation theory up to full fourth order [MP4(SDTQ)] is part of the coupled-cluster program.

The commands MP2, MP3, MP4 perform the MP calculations up to the specified order (lower orders are included).

MP4;NOTRIPL; performs MP4(SDQ) calculations.

Normally, no further input is needed if the MPn card directly follows the corresponding HF-SCF. Otherwise, occupancies and orbitals can be specified as in the CI program. The resulting energies are stored in variables as explained in section 6.7.



Subsections

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Feb 26, 2003