add or delete one or more special options for a mulliken population analysis option | status | description -------|--------|--------------------------------------- spdf | F | compute MO contributions to atomic | | brutto populations molap | F | compute MO contributions to atomic | | overlap populations netto | F | compute atomic netto populations irpspd | F | compute IRREP contributions to atomic | | brutto populations irpmol | F | compute IRREP contributions to atomic | | overlap populations mommul | F | print electrostatic moments resulting | | from atomic charges -------|--------|--------------------------------------- -<option> : switch off <option> * or q(uit) : leave this menu |

Here you can activate several optional quantities to be computed along with the Mulliken PA. To switch on one or more of these options you must enter the corresponding option keywords, e.g.

`spdf netto`

for computation of atomic neto populations and MO contributions to
atomic brutto populations. The status flags for these tasks will then
change from `F`

(false) to `T`

(true). To switch off any
option you simply have to enter the corresponding keyword preceded by
a ``-`

', e.g. `-netto`

for disabling calculation of atomic
netto populations.
After having left the Mulliken PA section you will be asked whether a
population analysis based on occupation numbers (a modified
Roby-Davidson PA) should be performed by `moloch`. When typing
`y`

you will see the following submenu, where you can switch on
several special options for the PA in the same manner as described
above.

add or delete one or more special options for a population analysis based on occupation numbers option | status | description --------|--------|---------------------------------------- momao | F | compute MO contributions to modified | | atomic orbital (MAO) occupation numbers maodump | F | dump all MAOs onto standard output maofile | F | write MAOs onto a separate file select | F | write only those MAOs which have been | | employed in the population analysis all | F | write all MAOs --------|--------|---------------------------------------- note that the options select and all are complementary -<option> : switch off <option> * or q(uit) : leave this menu |

Afterwards you have the possibility to change the criterion to be applied for the selection of modified atomic orbitals (MAOs) within the following little submenu:

global criterion for selection of Modified Atomic Orbitals (MAOs) : ------------------------------------------------------------------- MAOs are employed if 'atomic' density eigenvalues exceed a threshold of .1000 ------------------------------------------------------------------- specify the appropriate option if you want to use another global criterion for selecting MAOs option | status | description --------|--------|--------------------------------------- eig <r> | T | select by eigenvalues of the | | 'atomic' density matrices occ <r> | F | select by occupation numbers --------|--------|--------------------------------------- <r> is the selection threshold (DEFAULT= .1000 ) * or q(uit) : leave this menu |

The criterion applied by default is the so-called

`occ`

. If you
also want to change the threshold, you just have to append its new
value to the selection keyword, e.g. `occ .2`

. Finally you can
select or disable various options in connection with the computation
of shared electron numbers (SEN) within the following menu:
actual settings for data group $shared electron numbers 2-center shared electron numbers will be computed; values are printed if absolute value exceeds .0100 3-center shared electron numbers will be computed; values are printed if absolute value exceeds .0100 4-center shared electron numbers will be computed; values are printed if absolute value exceeds .0100 add or delete one or more options for the computation of Shared Electron Numbers (SEN) option | status | description --------|--------|---------------------------------------- 2c <r> | T | compute 2-center SEN and print if | | |SEN| > <r> (DEFAULT = .1000E-01) 3c <r> | T | compute 3-center SEN and print if | | |SEN| > <r> (DEFAULT = .1000E-01) 4c <r> | T | compute 4-center SEN and print if | | |SEN| > <r> (DEFAULT = .1000E-01) --------|--------|---------------------------------------- nosym | F | switch off use of symmetry orbs | F | compute orbital contributions to SEN irreps | F | compute irrep contributions to SEN --------|--------|---------------------------------------- -<option> : switch off <option> * or q(uit) : leave this menu |

The procedure for changing the options is the same as described above. By default calculation of 2-, 3- and 4-center SENs will be enabled with thresholds of 0.01 each.