Mpenergies

From cclib

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]].

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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.
Retrieved from "http://cclib.sourceforge.net/wiki/index.php/Mpenergies"