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$MP2

2nd order Moller-Plesset MP2 :MP2INP


 

$MP2 group (not required, relevant if MPLEVL=2) Controls 2nd order Moller-Plesset perturbation runs, if requested by MPLEVL in $CONTRL. See also the DIRSCF keyword in $SCF to select direct MP2. MP2 is implemented for RHF, high spin ROHF, or UHF wavefunctions. Note that the gradient and the properties of the first order wave- function cannot be computed, so properties are for the unperturbed wavefunction (the SCF). The $MP2 group is usually not given. 

NCORE = n Omits the first n occupied orbitals from the calculation. The default for n is the number of chemical core orbitals. 

CUTOFF= transformed integral retention threshold, the default is 1.0d-9. 

METHOD= n selects transformation method, 2 being the segmented transformation, and 3 being a more conventional two phase bin sort implementation. 3 requires more disk, but less memory. The default is to attempt method 2 first, and method 3 second. 

LMOMP2= a flag to turn on analysis of the MP2 energy in terms of localized orbitals. Any type of localized orbital may be used. This option is implemented only for RHF, and its selection forces use of the METHOD=3 transformation. The default is .FALSE.

 
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