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9.11 Optimising the Structure of Clusters

9.11.2 Cluster Optimization Job Control

(December 20, 2021)

NSEARCH

NSEARCH
       INTEGER
TYPE:
       Sets the number of structures that are generated and optimized.
DEFAULT:
       No default.
OPTIONS:
       User defined.
RECOMMENDATION:
       None

SEARCH_ATOMIC

SEARCH_ATOMIC
       Perform an optimisation for atomic cluster.
TYPE:
       BOOLEAN
DEFAULT:
       False
OPTIONS:
       True Atomic cluster search will be performed. False Molecular clusters search will be performed.
RECOMMENDATION:
       Use N_SWOP to specify atomic number of atom swops in structure generation.

N_SWOP

N_SWOP
       INTEGER
TYPE:
       Sets the number atom coordinate swops for atomic cluster search.
DEFAULT:
       No default.
OPTIONS:
       User defined
RECOMMENDATION:
       None

N_MOL_TYPE

N_MOL_TYPE
       INTEGER
TYPE:
       Sets the number of different atom or molecule types.
DEFAULT:
       No default.
OPTIONS:
       User defined : can be 1 or 2.
RECOMMENDATION:
       None

NMOL1

NMOL1
       INTEGER
TYPE:
       Sets the number of molecules of type 1.
DEFAULT:
       No default.
OPTIONS:
       User defined.
RECOMMENDATION:
       None

N_ATOM_TYPE_1

N_ATOM_TYPE_1
       INTEGER
TYPE:
       Sets the number atoms in molecule type 1.
DEFAULT:
       No default.
OPTIONS:
       User defined.
RECOMMENDATION:
       None

NMOL2

NMOL2
       INTEGER
TYPE:
       Sets the number of molecules of type 2.
DEFAULT:
       No default.
OPTIONS:
       User defined.
RECOMMENDATION:
       None

N_ATOM_TYPE_2

N_ATOM_TYPE_2
       INTEGER
TYPE:
       Sets the number atoms in molecule type 2.
DEFAULT:
       No default.
OPTIONS:
       User defined.
RECOMMENDATION:
       None

MAXBOX

MAXBOX
       Sets the size of the box which the molecules are kept within.
TYPE:
       INTEGER
DEFAULT:
       20000
OPTIONS:
       n Corresponding to MAXBOX = n/1000 bohr.
RECOMMENDATION:
       Need to ensure that the cluster can fit within this box.

MIN_SEPARATION

MIN_SEPARATION
       Reject initial structures where the closest approach of molecules is less than this value.
TYPE:
       INTEGER
DEFAULT:
       300
OPTIONS:
       n Corresponding to MIN_SEPARATION = n/100 bohr.
RECOMMENDATION:
       MIN_SEPARATION of approximately 2.5 bohr.

MAX_DISPLACE

MAX_DISPLACE
       Sets the maximum distance a molecule will be moved during a translation.
TYPE:
       INTEGER
DEFAULT:
       500
OPTIONS:
       n Corresponding to MAX_DISPLACE = n/100 bohr.
RECOMMENDATION:
       None.

SCF_NOCRASH

SCF_NOCRASH
       Ensure the calculations continues if the SCF fails to converge for a given structure.
TYPE:
       BOOLEAN
DEFAULT:
       False
OPTIONS:
       True Ensure calculation will continue with next structure. False Calculation will stop.
RECOMMENDATION:
       Use SCF_NOCRASH = TRUE.

TIGHTEN_CONVERG

TIGHTEN_CONVERG
       At the end of the search re-calculate the energies of the optimized structures with tighter SCF convergence criteria.
TYPE:
       BOOLEAN
DEFAULT:
       False
OPTIONS:
       True Additional calculations with tighter SCF convergence performed. False No additional calculations performed.
RECOMMENDATION:
       None.

USE_INITIAL

USE_INITIAL
       Include input structure as part of the search.
TYPE:
       BOOLEAN
DEFAULT:
       False
OPTIONS:
       True Input structure is included in the search. False Input structure is not included in the search.
RECOMMENDATION:
       None.

SEARCH_MOM

SEARCH_MOM
       Allows the search to be performed in conjunction with MOM to explore excited states.
TYPE:
       BOOLEAN
DEFAULT:
       False
OPTIONS:
       True A search with MOM is performed. False Normal calculation without MOM.
RECOMMENDATION:
       None.

MC_CYCLES

MC_CYCLES
       INTEGER
TYPE:
       Sets the number of cycles in a basin hopping search.
DEFAULT:
       No default.
OPTIONS:
       User defined.
RECOMMENDATION:
       None

MC_STEPS

MC_STEPS
       INTEGER
TYPE:
       Sets the number of Monte Carlo steps in each MC_CYCLES. After MC_STEPS jumping is initiated.
DEFAULT:
       No default.
OPTIONS:
       User defined.
RECOMMENDATION:
       None

MC_TEMP

MC_TEMP
       INTEGER
TYPE:
       Sets the temperature (in Kelvin).
DEFAULT:
       300
OPTIONS:
       User defined.
RECOMMENDATION:
       None

N_MOVES

N_MOVES
       INTEGER
TYPE:
       Sets the number of structural changes/moves on each step.
DEFAULT:
       2
OPTIONS:
       User defined.
RECOMMENDATION:
       None

MAX_JUMP

MAX_JUMP
       INTEGER
TYPE:
       Sets the number of moves accepted on jumping.
DEFAULT:
       10
OPTIONS:
       User defined.
RECOMMENDATION:
       None