Mpenergies

The attribute mpenergies holds the total molecule energies including Möller-Plesset correlation energy corrections in a two-dimensional array. The array's shape is (n,L), where n is 1 for single point calculations and larger for optimizations, and L is the order at which the correction is truncated. The order of elements is ascending, so a single point MP5 calculation will yield mpenergies as EMP2, EMP3, EMP4, EMP5.

Availability

 * ADF: does not perform such calculations.
 * GAMESS: second-order corrections (MP2) are available in GAMESS-US, and MP2 through MP3 calcualtions in PC-GAMESS (use mplevl=n in the $contrl section).
 * GAMESS-UK: MP2 through MP3 corrections are avaialbe.
 * Gaussian: MP2 through MP5 energies are available using the MP keyword. For MP4 corrections, the energy with the most substitutions is used (SDTQ by default).
 * Jaguar: the LMP2 is available.