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32.3 Summary of options

Many options can be specified on the command line. For all options appropriate default values are set, and so these options must usually be modified only for special purposes. For convenience and historical reasons, alias names are available for various options, which often correspond to the variable name used in the program. Table 22 summarizes the options, aliases and default values. In the following, the parameters will be described in more detail.


Table 22: Summary of local (multp) options and their default values
Parameter Alias Default value Meaning
       
General Parameters:
LOCAL   4 determines which program to use.
MULTP   0 turns on multipole approximations for distant pairs.
SAVEDOM SAVE 0 specifies record for saving domain info.
RESTDOM START 0 specifies record for reading domain info.
LOCORB   0 activates or deactivates orbital localization.
LOC_METHOD     specifies which localization method to use.
CANONICAL   0 allows to use canonical virtual orbitals (for testing).
PMDEL CPLDEL 0 discards contributions of diffuse functions in PM localization.
SAVORB SAVLOC 0 specifies record for saving local orbitals.
DOMONLY   0 if 1, only domains are made.
      if 2, only orbital domains are made.
       
Parameters to define domains:
THRBP DOMSEL 0.98 Boughton-Pulay selection criterion for orbital domains.
NPASEL   0 charge used in the NPA selection criterion for orbital domains.
CHGMIN   0.01 determines the minimum allowed atomic charge in domains.
CHGMINH   0.03 as CHGMIN, but used for H-atoms (default 0.03).
CHGMAX   0.40 If the atomic charge is larger than this value,
      the atom is always included in the domain.
MAXANG MAXL 99 angular momentum restriction for BP domain selection
MAXBP   0 determines how atoms are ranked in BP procedure.
MULLIKEN LOCMUL 0 determines the method to determine atomic charges.
MERGEDOM   0 merges overlapping domains.
DELCOR IDLCOR 2 delete projected core AOs up to certain shell.
DELBAS IBASO 0 determines how to remove redundancies.
       
Distance criteria for domain extensions:
REXT   0 criterion for all pair domains.
REXTS   0 criterion for strong pair domains.
REXTC   0 criterion for strong and close pair domains.
REXTW   0 criterion for strong, close, and weak pair domains.
       
Connectivity criteria for domain extensions:
IEXT   0 criterion for all pair domains.
IEXTS   0 criterion for strong pair domains.
IEXTC   0 criterion for strong and close pair domains.
IEXTW   0 criterion for strong, close, and weak pair domains.
       
Parameters to select pair classes:
USE_DIST   1 determines if distance of connectivity criteria are used.
RCLOSE CLOSEP 1 distance criterion for selection of weak pairs.
RWEAK WEAKP 3 distance criterion for selection of weak pairs.
RDIST DISTP 8 distance criterion for selection of distant pairs.
RVDIST VERYD 15 distance criterion for selection of very distant pairs.
ICLOSE   1 connectivity criterion for selection of weak pairs.
IWEAK   2 connectivity criterion for selection of weak pairs.
IDIST   5 connectivity criterion for selection of distant pairs.
IVDIST   8 connectivity criterion for selection of very distant pairs.
CHGMIN_PAIRS CHGMINP 0.20 determines minimum charge of atoms used for pair
      classification.
KEEPCL   0 determines if close pairs are included in LCCSD.


Parameter Alias Default value Meaning
Parameter for multipole treatment of exchange operators:
DSTMLT   3 multipole expansion level for distant pairs
       
Parameters for energy partitioning:
IEPART   0 If nonzero: do energy partitioning.
EPART   3.0 cutoff parameter for determining individual monomers.
       
Parameters for redundancy check using DELBAS=1 (not recommended)
TYPECHECK TYPECHK 1 activates basis function type restrictions.
DELSHL IDLSHL 1 determines if whole shells are to be deleted.
DELEIG IDLEIG 1 determines how to select redundant functions.
DELCMIN CDELMIN 0.1 parameter for use with DELEIG=1
       
Parameters for choosing operator domains in LCCSD
OPDOM IOPDOM 5 determines how operator domains are determined for LCCSD
RMAXJ   8 distance criterion for J-operator list.
RMAXK   8 distance criterion for K-operator list.
RMAXL   15 distance criterion for L-operator list.
RMAX3X   5 distance criterion for 3-ext integral list.
RDOMJ   0 distance criterion for K-operator domains.
RDOMK   8 distance criterion for J-operator domains.
IMAXJ   5 connectivity criterion for J-operator list.
IMAXK   5 connectivity criterion for K-operator list.
IMAXL   8 connectivity criterion for L-operator list.
IMAX3X   3 connectivity criterion for 3-ext integral list.
IDOMJ   0 connectivity criterion for K-operator domains.
IDOMK   5 connectivity criterion for J-operator domains.
       
Miscellaneous options:
SKIPDIST SKIPD 3 determines at which stage weak and distant pairs are eliminated
ASYDOM JITERM 0 parameter for use of asymmetric domains
LOCSING LOCSNG 0 determines virtual space used for singles
PIPEKAO LOCAO 0 activates AO localization criterion
NONORM   2 determines whether projected functions are normalized
LMP2ALGO MP2ALGO 3 if nonzero, use low-order scaling method in LMP22 iterations
OLDDEF   0 allows to revert to older defaults
T1DISK   10 maximum disk space (in GByte) for T1 caching algorithm
       
Thresholds:
THRBP   0.98 Threshold Boughton-Pulay method.
THRPIP   1.d-12 Threshold for Pipek-Mezey localization.
THRORB   1.d-6 Threshold for eliminating projected orbitals with small norm.
THRLOC   1.d-6 Threshold for eliminating redundant projected orbitals.
THRCOR   1.d-1 Threshold for eliminating projected core orbitals.
THRMP2   1.d-8 Threshold for neglecting small fock matrix elements in the
      LMP2 iteration.



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