TURBOMOLE Users Forum
TURBOMOLE Modules => Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools => Topic started by: wb on May 11, 2011, 05:03:22 PM
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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.
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I'm sorry. I forgott to say that I'm using the Turbomole 6.3 version.
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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 While the moloch module is obsolete meanwhile it is still part of the usual Turbomole distribution.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
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hi,
the second and third possibility is working.
thank you very much.
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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