MOLPRO

29 LOCAL CORRELATION TREATMENTS 210
SAVORB=record
DOMONLY=value
DSTMLT=level
INTERACT
Parameters for energy partitioning:
IEPART=value
EPART=cutoff
NPASEL options) in order to use another domain criterion. If localized
orbitals are found in the orbital record, but the type does not coincide,
the orbitals are again localized according to method and used
in the calculation.
Allows the localized and projected orbitals to be saved in record=name.ifil
for later use (e.g. plotting). The two orbital sets are stored in the same
dump record and can be restored at later stages using
ORBITAL,record,[TYPE=]LOCAL or
ORBITAL,record,[TYPE=]PROJECTED, respectively.
If value> 0 only domains are made, but no energy is computed. This
can be used to check and save the domains for later use.
Determines the expansion level of the multipole expansion of distant
pairs (e.g. 1 means dipole approximation, 2 quadrupole approximation
and so on). The default for MULTP is 3.
Automatically determine individual molecules in a calculation and set
appropriate pair lists for computing interaction energies. See section
29.9.8 for more details.
enables/disables energy partitioning.
iepart=0: Energy partitioning is disabled.
iepart=1: Energy partitioning is enabled.
iepart=2: Energy partitioning is enabled. Additionally, a list of all
pair energies and their components is printed.
Cutoff parameter to determine individual monomers in a cluster (i.e.
centre groups). Should be somewhat larger than the largest intramolecular
bond length (given in a.u.).
Miscellaneous options:
SKIPDIST=skipdist
ASYDOM=jiterm
Test-parameter. Its value should only affect the efficiency but not influence
the results.
skipdist=-1: Weak and distant pairs are set to zero after MP2 but are
not eliminated from the pair list and not skipped in any loop.
skipdist=0: No pairs are deleted from pair list, but weak and distant
pairs are skipped in the loops were appropriate.
skipdist=1: Very distant pairs are neglected from the beginning. Distant
pairs are eliminated after MP2.
skipdist=2: As skipdist=1, but also weak pairs are eliminated after
MP2.
skipdist=3: As skipdist=2, but distant pairs are eliminated from the
operator list in case of LMP2 with multipole approximations for distant
pairs. This is the default.
Experimental test parameter. Enables the use of asymmetric domains
for distant pairs. The asymmetric domain approximation supplements
the multipole approximation for distant pairs, as it suppresses the
treatment of configurations for which no integrals can be computed
by multipole expansion. This leads to computational savings and improved
numerical stability.
jiterm=0: Disable asymmetric domains.
jiterm=-1: Enable asymmetric domains (default).