TURBOMOLE manual
v8.0

25.2.28 Keywords for Module moloch

$properties specifies 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                                off

a 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.

moments

if moment is active you need

$moments
  0th 1st 2nd 3rd
  point .0 .0 .0

to compute the 0th, 1st, 2nd and 3rd moment at the reference point 0 0 0.

potential

if potential is active you need

$points #1
  pot fld fldgrd shld
  point .0 .0 .0

to 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.

localization

if localization is active you need $boys to perform a boys-localization of orbitals with orbital energies \(\geq\) 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:

lmofile= filename
locxyz dir1 dir2 dir3
threshold real
sweeps integer
population analyses

if population analyses is active you need

$mulliken
 spdf molap netto irpspd irpmol mommul

to perform a Mulliken population analysis. The options specify the output data:

spdf

print molecular orbital contributions to atomic s, p, d,…-populations

molap

print molecular orbital contributions to overlap populations

netto

print atomic net populations

irpspd

print contributions of (irreducible) representations to atomic s,p,d,…-populations

irpmol

print contributions of (irreducible) representations to overlap populations

or

$loewdin
to perform a Löwdin population analysis (options are invalid here). A Löwdin population analysis is based on decomposing \(\mathbf{\sqrt{S}D\sqrt{S}}\) instead of \(\mathbf{DS}\) in case of a Mulliken PA.

or

$paboon
 momao maodump maofile=mao all

to perform a population analysis based on occupation numbers (the options are not necessary and produce some output data concerning the modified atomic orbitals):

momao

print MO contributions to occupation numbers of modified atomic orbitals (MAOs).

maodump

print all MAOs on standard output

maofile=mao all

print all MAOs to file mao.

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
orbitals
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.

atom symb list nmao=i method=meth threshold=r

The parameters in this definition have the following meaning:

symb

atom symbol

list

list of all atoms for which this definition should apply. The syntax for this list is as usual in TURBOMOLE, e.g. ,3,8-10,12

nmao=i

means number of MAOs to be included

method=meth

means selection criterion for MAOs. meth can be occ (default), eig, or man string, where occ denotes selection of MAOs by occupation numbers, eig selection by eigenvalues and man allows manual selection. In the latter case the string (max. 8 characters) appended to man serves as nickname for the definition of the MAOs to be chosen. This nickname is expected to appear as the leftmost word in a line somewhere within data group $mao selection and is followed by the indices of the modified atomic orbitals which are to be selected.

threshold=r

means the threshold to be applied for the selection criteria occ or eig (default: 0.1).

Example:

$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
plot

option plot is out of fashion; to plot quantities on a grid, rather use $pointval in connection with dscf, ridft, rimp2 or egrad, as described below. If nevertheless plot is 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 = 4a1g

to 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 new—and easier—one is to use $pointval, as described below.

fit

if fit is active you need

$vdw_fit
shell     number_of_gridpoints     distance_from_vdW_surface
refine    value_of_potential
shell

Each line refers to all atoms, the line specifies a spherical layer of grid points around the atoms. The number of points and their distance from the van der Waals surface [Bohr] are given (the default is 1.0).

refine

one line only, smoothing of the layers of grid points around the molecule: the real number is used to define isopotential surfaces on which the points of the layers have to lie.

$vdw_radii
element_symbol    van_d_waals_radius

One line per element has to be specified, it contains the name of the element and the van der Waals radius in [Bohr].