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$INTGRL group (optional)
This group controls AO integral formats. Probably the
only values that should ever be selected are QFMM or
NINTIC, as the program picks sensible values otherwise.
QFMM = a flag to use the quantum fast multipole method
for linear scaling Fock matrix builds. This is
available for RHF, UHF, and ROHF wavefunctions,
and for DFT, but not with any other correlation
treatment. You must select DIRSCF=.TRUE. in
$SCF if you use this option. The RHF and closed
shell DFT gradients also uses QFMM techniques.
The Optimal Parameter FMM code will run at a
comparable speed to a ordinary run doing all
integrals for molecules about 15 Angstroms in
size, and should run faster for 20 Angstroms or
more. See also the $FMM input.
(default=.FALSE.)
SCHWRZ = a flag to activate use of the Schwarz inequality
to predetermine small integrals. There is no
loss of accuracy when choosing this option, and
there are appreciable time savings for bigger
molecules. Default=.TRUE. for over 5 atoms, or
for direct SCF, and is .FALSE. otherwise.
NINTMX = Maximum no. of integrals in a record block.
(default=15000 for J or P file, =10000 for PK)
NINTIC = Controls storage of integrals in memory, with
any remaining integrals will be stored on disk.
Caution: memory set aside for this parameter is
unavailable to the quantum chemistry methods.
Positive NINTIC indicate the number of integrals,
negative the amount of memory used for integrals
and labels (in words).
At present NINTIC works robustly for RHF, ROHF,
or UHF, is thought to work for GVB or MCSCF and
mostly works for sequential MP2 as well. Direct
SCF does not use this option! (default=0).
Various antiquated or antediluvian parameters follow:
NOPK = 0 PK integral option on, which is permissible
for RHF, UHF, ROHF, GVB energy/gradient runs.
= 1 PK option off (default for all jobs).
Must be off for anything with a transformation.
NORDER = 0 (default)
= 1 Sort integrals into canonical order. There
is little point in selecting this option, as
no part of GAMESS requires ordered integrals.
See also NSQUAR through NOMEM.
NSQUAR = 0 Sorted integrals will be in triangular
canonical order (default)
= 1 instead sort to square canonical order.
NDAR = Number of direct access logical records to be
used for the integral sort (default=2000)
LDAR = Length of direct access records (site dependent)
NBOXMX = 200 Maximum number of bins.
NWORD = 0 Memory to be used (default=all of it).
NOMEM = 0 If non-zero, force external sort.
The following parameters control integral restarts.
IST=JST=KST=LST=1 NREC=1 INTLOC=1
Values shown are defaults, and mean not restarting.
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generated on 7/7/2017