(relevant to energy localization)
This group controls the integral tranformation. MP2
integral transformations are controlled instead by the
$MP2 input group. There is little reason to give any but
the first variable.
- DIRTRF
- = a flag to recompute AO integrals rather than
storing them on disk. The default is .FALSE.
for MCSCF and CI runs. If your job reads $SCF,
and you select DIRSCF=.TRUE. in that group, a
direct transformation will be done, no matter
how DIRTRF is set.
Note that the transformation may do many passes over
the AO integrals for large basis sets, and thus the
direct recomputation of AO integrals can be very time
consuming.
- MPTRAN
- = method to use for the integral transformation.
the default is try 0, then 1, then 2.
- 0 means use the incore method
- 1 means use the segmented method. This is the
only method that works in parallel.
- 2 means use the alternate method, which uses
less memory than 2, but requires an extra
large disk file.
- NWORD
- = Number of words of fast memory to allow. Zero
uses all available memory. (default=0)
- CUTTRF
- = Threshold cutoff for keeping transformed two
electron integrals. (default= 10**(-9))
- 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 it is the default for parallel
computers with high speed communications.
The remaining groups apply only to -CI- and -MCSCF- runs.
For hints on how to do -CI- and -MCSCF-
see the 'further information' section
Back to list of input groups...