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$RIMP2 input to govern the use of replicated memory versus
shared memory, as well as the use of disk storage versus
distributed memory, so you can tune this to your hardware.
References for the various programs are given in REFS.DOC.
NOSYM = disables the orbital symmetry test completely.
This is not recommended, as loss of orbital
symmetry is likely to mean a bad calculation.
It has the same meaning as the keyword in
$CONTRL, but just for the MP2 step. (Default=0)
CUTOFF = transformed integral retention threshold, the
default is 1.0d-9 (1.0d-12 in FMO runs).
The following keyword applies only to RHF references:
SCSPT = spin component scaled MP2 energy selection.
= NONE - the energy will be the normal MP2 value.
This is the default.
= SCS - the energy used for the potential surface
will be the SCS energy value.
Use of SCSPT=SCS causes gradients to be those for the SCS-
MP2 potential surface. For CODE=IMS, the nuclear gradient
can be evaluated analytically. See NUMGRD in $CONTRL if
for some reason you wish to use the other two closed shell
codes for SCS-MP2 gradients.
The following keywords apply to any CODE=SERIAL MP2 run, or
to parallel ROHF+MP2 runs using OSPT=RMP:
LMOMP2= a flag to analyze the closed shell 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, in
serial runs only. The default is .FALSE.
CPHFBS = BASISMO solves the response equations during
gradient computations in the MO basis. This
is programmed only for RHF references without
frozen core orbitals, when it is the default.
= BASISAO solves the response equations using
AO integrals, for frozen core MP2 with a RHF
reference, or for ROHF or UHF based MP2.
NWORD = controls memory usage. The default uses all
available memory. Applies to CODE=SERIAL.
(default=0)
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. Applies only to CODE=SERIAL.
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.
Applies only to parallel OSPT=RMP runs.
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generated on 7/7/2017