61.3 Incremental Monte-Carlo

`LMAX_M`Angular momentum of multipoles to be used`LMAX_P`Angular momentum of polarizabilities to be used`PRINT`Level of information to output`IMCDUMP`At end of a calculation dump various levels of information: dumps properties and one-body energies, dumps all two-body energies, all three-body energies`MAXLEV`Maximum level of MBE. Default is to include dimers (=2). For IMC maximum is trimers. For a manybody analysis can go up to 5.`CUTOFF`Distance within which to do QM calculations. For 3 body calculations, all dimer separations must be within this distance.`THRDENOV`Distance within which to calculate the overlap for damping. By default the same as`CUTOFF`.`MC`Do a Monte-Carlo simulation if 1 ( Default 0)`MCMAX`Maximum number of MC steps to perform`MCTEMP`Temperature of a MC simulation`NPT`Do a NPT simulation`PRESSURE`Pressure for a NPT MC simulation`PRFREQ`How often to print output during a MC simulation`RESFREQ`How often to save restart information (may not work!)`ENG_PROC`Name of energy procedure for all levels (if the same is to be used for all)`ENG_PROC1`Name of energy procedure for monomers`ENG_PROC2`Name of energy procedure for dimers`ENG_PROC3`Name of energy procedure for trimers`PROP_PROC`Name of property procedure`RESTART`If we are doing a restart (may not work)`DAMPING`Use damping (Tang-Toennies with empirical factor of 1.94 by default)`DAMPFAC`Empirical factor to use in damping function`DF_SET`Density-fitting set to use in damping. Density damping is only switched on if this is specified`DF_CON`Optional specification of`CONTEXT`for`DF_SET`, e.g.`JKFIT`or`MP2FIT`.`JKFIT`by default`DFMAXL`Optional specification of maximum angular momentum functions to use in`DF_SET``DENREC`Location where density has been stored for calculating distributed multipoles`GEOM_LOC`Location where geometry output from MC should be stored`ANALYSE`Only do analysis and no calculation`RDF_TYPES`Type of RDFs to calculate`RDF_VOL`Volume for non-periodic RDF`RDF_NBIN`Number of bins for RDF`RDF_DBIN`Width of bin`RDF_EQ`Number of equilibration steps to ignore when calculating RDF`MANYBODY`Just do a many-body analysis. =1 does normal many-body analysis and =2 does full counterpoise corrected.`SCALTYPE`Scale box before starting calculation. =A for side of box in Angstroms, =B for side of box in Bohr, =N for number density, =D for density in kg/m3`SCALE`Size of scaled box in whatever type has been specified in`SCALTYPE``DTRANS`Initial size of translational move in Angstrom`DROT`Initial size of rotational move in degrees`DSTR`Initial size of bond stretch in Angstrom`DBEND`Initial size of bond angle bend in degrees`DBOX`Initial size of box move in Angstroms (for NPT simulations)`DINTRA`Bias for intramolecular moves (this plus`DRIGID`will be equal to one.`DINTRA`takes priority, if both specified)`DRIGID`Bias for rigid-body moves (this plus`DINTRA`will be equal to one.`DINTRA`takes priority, if both specified)`DVOL`Bias for volume moves versus molecular moves in NPT simulations`TARGINT`Acceptance/rejection ratio target for intramolecular moves`TARGRIG`Acceptance/rejection ratio target for rigid-body moves`TARGVOL`Acceptance/rejection ratio target for volume moves in NPT simulations`MONFILE`File to specify connectivity of system which overrides automatic connectivity subroutine. Should not be used with MC simulations, but OK for energy.`CHGFILE`File to specify if any of the monomers are charged.`ANISODISP`Are we using anisotropic dispersion integrals`DISPFILE`File to specify dispersion coefficients or integrals, bohr for isotropic and anisotropic`INDMETH`Method to use for self-consistent induction calculation. =0 don't iterate, =1 iterate and use Ewald only on first iteration for PBC, =2 iterate and use Ewald at every step for PBC, =3 use Lanczos algorithm which uses Ewald on first iteration only.`ITNUM`Starting value for the iteration number.`NBODY`Include n-body energy (default =1)`CLASSICAL`Include classical energies (default =1)`SWITCH`Use a switching function. =0 no switching, =1 quintic splines switching, (=2 GAP switching)`PROPFILE`File which contains multipoles and polarizabilities when doing a MaxLev=0 calculation, i.e. no QM calculations being done`DFPROC`Name of density-fitting procedure when only model being used and properties being input. Done only once for each type of monomer`EXCH_K`Factor by which to multiply the overlap to give the exchange energy`MANYBODY`Do a many-body analysis on the system. =1 do normal MBE, =2 do MBE in basis of cluster, i.e. properly counterpoise-corrected`DMAMON`Do a distributed multipole analysis on the whole system and also output the multipoles at the centres-of-mass of each monomer, due to contributions from that monomer only. Should be comparable to induced multipoles.`CLOSEST`= Output the closest molecules (possibly within minimum image convention if PBC being used) to a molecule chosen at random. Useful for creating clusters`SUPERCELL`Output a supercell specified as a string 'na:nb:nc' using the PBC specifications, e.g.`SUPERCELL='1:1:1'`creates an array of 8 of the original cells in a 'cubic' arrangement`SUPERFILE`File to which the supercell geometry is output

manual quickstart instguide update basis

molpro@molpro.net 2018-01-20