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$TRANS group (optional for -CI- or -MCSCF-)
(relevant to analytic hessians)
(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.
CUTTRF = Threshold for keeping transformed two electron
integrals. (default= 1.0d-9, except FMO=1.0d-12)
IPURFY = orbital purification, like PURIFY in $GUESS.
= 0 skip orbital purification before transform.
= 1 perform purification once per geometry, for
example, in the first iteration of MCSCF only.
= 2 purify during every MCSCF iteration.
The default is 0. Use of 2 causes example 9 to
take one more iteration to converge, due to the
small upsetting of the orbitals between each
iteration by this purification. This option is
useful if PURIFY in $GUESS at the initial geometry
is insufficient purification.
NOSYM = disables the orbital symmetry test completely.
This is not recommended, as loss of orbital
symmetry is likely to mean a calculation is
turning into garbage. It has the same meaning
as the keyword in $CONTRL, but pertains to
just the integral transform. (Default is 0)
The remaining keywords refer almost entirely to the serial
integral transformation codes, not the distributed memory
routines:
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.
2 means use the alternate method, which uses
less memory than 2, but much more disk.
NWORD = Number of words of fast memory to allow. Zero
uses all available memory. (default=0)
AOINTS = AO integral storage during parallel runs.
It pertains only to CPHF=MO analytic Hessians.
DUP stores duplicated AO lists on each node.
DIST distributes the AO integral file across
all nodes.
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generated on 7/7/2017