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.
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. |
molpro@molpro.net 2014-11-20