$propertiesspecifies the global tasks for program moloch by virtue of the following options
$properties trace off moments active potential off cowan-griffin off localization off population analyses off plot off firstorder off fit offa missing option or a option followed by the flag off will not be taken into account. The flag active may be omitted. For most of these options (with the only exceptions of trace and cowan-griffin), there are additional data groups allowing for more detailed specifications, as explained below.
momentis active you need
$moments 0th 1st 2nd 3rd point .0 .0 .0to compute the 0th, 1st, 2nd and 3rd moment at the reference point 0 0 0.
potentialis active you need
$points #1 pot fld fldgrd shld point .0 .0 .0to compute the electrostatic potential (
pot) and/or electrostatic field (
fld) and/or electrostatic field gradient (
fldgrd) and/or the zeroth order contribution to the diamagnetic shielding (
shld) at reference point 0 0 0.
localizationis active you need
$boysto perform a boys-localization of orbitals with orbital energies ≥
thresholad=-2 Hartrees; localize with respect to
locxyz=x, y and z and write resulting orbitals to
lmofile= 'lmo'. At the most
sweeps=10000 orbital rotations are performed. Non-defaults may be specified using the following suboptions:
population analysesis active you need
$mulliken spdf molap netto irpspd irpmol mommulto perform a Mulliken population analysis. The options specify the output data:
to perform a Löwdin population analysis (options are invalid here). A Löwdin population analysis is based on decomposing D instead of DS in case of a Mulliken PA.
$paboon momao maodump maofile=mao allto perform a population analysis based on occupation numbers (the options are not necessary and produce some output data concerning the modified atomic orbitals):
This kind of population analysis basically aims at so-called
shared electron numbers (SEN) between two or more atoms. By default 2-,
3- and 4-center contributions to the total density are plotted if they
are larger than 0.01 electrons. Thresholds may be individually chosen,
as well as the possibility to compute SENs for molecular orbitals:
$shared electron numbers
2-center threshold = real
3-center threshold = real
4-center threshold = real
Results of this kind of PA depend on the choice of MAOs. By default, all MAOs with eigenvalues of the atomic density matrices larger than 0.1 will be taken into account. This is a reasonable minimal basis set for most molecules. If modified atomic orbitals shall not be selected according to this criterion, the data group $mao selection has to be specified
$mao selection threshold =real;
The default criterion for the selection of MAOs is the occupation number, for
which a global
threshold can be specified within the same line as the keyword
$maoselection. If the global
criterion or threshold is not desirable for some atoms, lines of the following
syntax have to be
added for each atom type of these.
The parameters in this definition have the following meaning:
$mao selectionand is followed by the indices of the modified atomic orbitals which are to be selected.
$mao selection threshold= 0.09 atom c 1,3-5 nmao= 5 method= eig threshold= 0.1 atom o 2 nmao= 3 method= man olabel olabel 3-5
plotis out of fashion; to plot quantities on a grid, rather use
$pointvalin connection with dscf, ridft, rimp2 or egrad, as described below. If nevertheless
plotis active you need
$grid #1 mo 4a1g origin .000000 .000000 .000000 vector1 1.000000 .000000 .000000 vector2 .000000 1.000000 .000000 grid1 range -5.000000 5.000000 points 100 grid2 range -5.000000 5.000000 points 100 outfile = 4a1gto obtain two-dimensional plot data of mo 4a1g (the plane is specified by origin and two vectors with grid range and number of grid points) which is written to file 4a1g. Several plots may be obtained (#1, #2 etc.) at the same time. Use tool 'konto' to visualize the plot.
Note: This is the old-fashioned way to plot MOs and densities. A
easier--one is to use
$pointval, as described below.
fitis active you need
$vdw_fit shell number_of_gridpoints distance_from_vdW_surface refine value_of_potential
$vdw_radii element_symbol van_d_waals_radiusOne line per element has to be specified, it contains the name of the element and the van der Waals radius in [Bohr].