$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. ========================================================= ==========================================================

generated on 7/7/2017