Problems with PABOON MAO selection options

[wb]

I have problems to change the paboon mao selection options. I would like to change the threshold for the eigenvalues to 0.05 for the selection of the numbers of MAOs.

I tried several possibilities and failed.

When I use one of the following commands

$mao selection eig threshold=0.05 or
$mao selection threshold=0.05

in the control file, the number of MAOs is selected by the mix (default) option

When I type in

$mao selection eig thr=0.05 or
$mao selection thr=0.05 or
$mao selection eig thr 0.05

the following is given in the output

CHOICE OF MAOs:
MAOs are selected due to their eigenvalues; determination of their number:

 i/o-error : input variable is not real


 WARNING : <rdebbs> could not read properly from string
ction eig thr=0.05 info

 if the eigenvalue is greater than   0.100000000000000

 ...

and the MAOs are sorted by the eigenvalue > 0.1 criteria.

I also tried to select the desired option via the old moloch menu. As I understood you can only change the global options for the MAOs selection.
The number of the MAOs is selected by the mix (default) option.

Can you give me some hints how I can overcome these problems? I’m just doing RIBP86/SV(P) single point calculations.

Thank you in advance.

[wb]

I'm sorry. I forgott to say that I'm using the Turbomole 6.3 version.

[uwe]

Hi,

$mao selection thr 0.05

is supposed to work, so if it does not it's a bug. Write to COSMOlogic to get a bug fix.

Alternatively using moloch for the same purpose will work. While the moloch module is obsolete meanwhile it is still part of the usual Turbomole distribution.

Two possibilities:

• With define: Use define to generate the input and enter the prop sub-menu of the last GENERAL Menu and enter old to get to
  
    old   : old menu for moloch
  
  and follow the instructions to get the population analysis submenu. In
  
  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=0.5000E-01)
   * or q(uit) : leave this menu
  
  enter
  
  eig 0.05
  
  Unfortunately you have to change the control file by hand first since define writes out ancient keywords. Search for
  
  $mao selection
   global  method = eig    threshold = 0.5000E-01
  
  to
  
  $mao selection threshold 0.05
  
  and then run moloch > output. To check if your threshold has correctly been used search for the lines
  
    atom   maos  criterion  keyword  threshold
      1      ?      eig               0.0500
      2      ?      eig               0.0500
      3      ?      eig               0.0500
  
  in the moloch output.
  
• Without define: The same as above, just without calling define... After a usual calculation add (if not present anyway):
  
  $properties
      population analyses                active
  $paboon
  $mao selection threshold 0.05
  
  to the control file and run moloch > output.
  
  

Regards,

Uwe

[wb]

hi,

the second and third possibility is working.

thank you very much.

[himansu]

Dear Uwe,
  Is it possible to select the MAOs by their occupation number? I tried many times but it always select the "eig" option. Below iare some part of input and out put files. I am using Turbomole 6.4.
Input
$properties
    trace                              off
    moments                            off
    potential                          off
    cowan-griffin                      off
    localization                       off
    population analyses                active
      ao-basis
    plot                               off
    firstorder                         off
    fit                                off
    wfn                                off
$paboon
 momao
$mao selection occ threshold = 0.5000E-01
$shared electron numbers
 irreps
 2-center  threshold =   0.0100
 3-center  threshold =   0.0100
 4-center  threshold =   0.0100
$closed shells
 a1g     1-3                                    ( 2 )
 a2u     1-2                                    ( 2 )
 e1u     1                                      ( 2 )
$last step     moloch[/tt][/glow]

output
  atom   maos  criterion  keyword  threshold
    1      ?      eig               0.0500
    2      ?      eig               0.0500


************************************************************************
*                                                                      *
*                   selected modified atomic orbitals                  *
*                                                                      *
************************************************************************


  selected modified atomic orbitals are flagged by an asterisk



 for atom   1   n     5 mao's have been selected

 resulting occupation =     8.4245   total occupation =    10.4067

 occupation numbers :

   1  0.1300  2  0.0383  3  0.0742  4  0.0377  5  0.0269  6  0.0396
   7  0.0471  8  0.0010  9  0.0192 10  0.1141 11  0.0397 12  0.0480
  13  0.1307 14  0.0675 15  0.0000 16  0.0001 17  0.1134 18  0.0264
  19 *1.3610 20  0.7103 21  0.2780 22 *1.7090 23 *1.9999 24 *1.9937
  25 *1.3610 26  0.0399 27  0.0000 28  0.0000 29  0.0000 30  0.0000

 eigenvalues        :

   1  0.0000  2  0.0000  3  0.0000  4  0.0000  5  0.0000  6  0.0000
   7  0.0000  8  0.0000  9  0.0000 10  0.0000 11  0.0000 12  0.0000
  13  0.0000 14  0.0000 15  0.0000 16  0.0000 17  0.0000 18  0.0000
  19 *0.7348 20  0.0002 21  0.0011 22 *0.6464 23 *2.0041 24 *2.1557
  25 *0.7348 26  0.0000 27  0.0000 28  0.0000 29  0.0000 30  0.0000