Download Turbomole USER`S MANUAL

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CHAPTER 12. KEYWORDS IN THE CONTROL FILE
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. 2,3,8-10,12
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).