Supressing and replacing the output of a field in Awk Post: 302278877

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mp2

mp2(1)																	    mp2(1)

NAME

       mp2 - Moller-Plesset Perburbation Theory

DESCRIPTION

       The  module  determines	the  second-order Moller-Plesset energy and one-particle density matrix (OPDM) for RHF, UHF, and ROHF (using semi-
       canonical 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 implementation 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-pro-
	      grammed  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.

								  10 August, 2003							    mp2(1)