mp2(1)
NAME
mp2 - Moller-Plesset Perburbation Theory
DESCRIPTION
The module determines the second-order Moller-Plesset energy and oneparticle density matrix (OPDM) for RHF, UHF, and ROHF (using semicanonical orbitals) references. Frozen orbitals can be used when computing
the energy but not the OPDM.
REFERENCES
Original Moller-Plesset paper:
- 1. C. Moller and M. S. Plesset, "Note on an Approximation Treatment
- for Many-Electron Systems," Phys. Rev. 46, 618 (1934).
- Open-Shell Perturbation Theory
- 1. T. D. Crawford, H. F. Schaefer, and T. J. Lee, "On the energy invariance of open-shell perturbation theory with respect to unitary transformations of molecular orbitals," J. Chem. Phys. 105, 1060 (1996).
- MP(2) Gradient Theory:
- 1. M. Frisch, M. Head-Gordon, and J. Pople, "A Direct MP2 Gradient Method," Chem. Phys. Lett. 166, 275 (1990).
- 2. I. Nielsen, "A new direct MP2 gradient algorithm with implemen tation on a massively parallel computer," Chem. Phys. Lett. 255, 210 (1996).
INPUT FORMAT
Input for this program is read from the file input.dat. The following
keywords are valid:
- WFN = string
- Specifies the type of wave function desired. The only valid entry at the present is MP2. There is no default.
- REFERENCE = string
Specifies the type of orbitals used for the single-determinant reference function. Valid entries include RHF, UHF, and ROHF. There is no default. - PRINT = integer
Determines the verbosity of the output. A value of 0 (the default) specifies minimal printing. - CACHETYPE= string
Selects the priority type for maintaining the automatic memory cache used by the DPD codes. (See libdpd.html for further details.) A value of LOW (the default) selects a "low priority" scheme in which the deletion of items from the cache is based on pre-programmed priorities. A value of LRU selects a "least recently used" scheme in which the oldest item in the cache will be the first one deleted. - CACHELEV= integer
Selects the level of automatic cacheing desired in the storage of various amplitudes, integrals, and intermediates in the coupled cluster procedure. A value of 0 retains no quantities in cache, while a level of 6 attempts to store all quantities in cache. For particularly large calculations, a value of 0 may help with certain types of memory problems. The default is 2, which means that all four-index quantites with up to two virtual-orbital indices (e.g., <ij|ab> integrals) may be held in the cache. - OPDM = boolean
If TRUE calculate the one-particle density matrix and make OPDM_WRITE default to TRUE. The default value of OPDM is FALSE. - OPDM_WRITE = boolean
Flag for whether or not to write the one-particle density matrix to disk. - OPDM_PRINT = boolean
Flag for whether or not to print the one-particle density matrix.