23 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 8.8.

Dual basis set calculations are possible for the closed-shell methods, see section 24.14.

- 23.1 Expectation values for MP2
- 23.2 Expectation values for MP3
- 23.3 Saving the density matrix
- 23.4 Natural orbitals
- 23.5 Polarizabilities and second-order properties for MP2
- 23.6 CPHF for gradients, expectation values and polarizabilities
- 23.7 Density-fitting MP2 (DF-MP2, RI-MP2)
- 23.8 Spin-component scaled MP2 (SCS-MP2)

molpro@molpro.net 2017-11-24