$MP2
$MP2 group (relevant to SCFTYP=RHF,UHF,ROHF 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. Analytic
gradients and the first order correction to the wave-
function (i.e. properties) are available only for RHF.
The $MP2 group is usually not given. See also $MCQDPT.
- NCORE
- = n Omits the first n occupied orbitals from the
calculation. The default for n is the number
of chemical core orbitals.
- MP2PRP
- = a flag to turn on property computation for
RHF MP2 jobs with RUNTYP=ENERGY. This is
appreciably more expensive than just evaluating
the 2nd order energy correction alone, so the
default is .FALSE. Properties are always
computed during gradient runs, when they are
an almost free byproduct.
- 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.
The remaining parameters control execution characteristics
- NWORD
- = controls memory usage. The default uses all
available memory. (default=0)
- 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.
- AOINTS
- = defines AO integral storage during conventional
integral transformations, during parallel runs.
DUP stores duplicated AO lists on each node, and
is the default for parallel computers with slow
interprocessor communication, e.g. ethernet.
DIST distributes the AO integral file across all
nodes, and is the default for parallel
computers with high speed communications.
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