does the .cube write work at all?

[sampsa]

Hello,

I am trying to generate ".cube" output from turbomole.

After an MP2 calculation using the ricc2 module, I add the following lines to the control file

$pointval fmt=cub
$anadens
 gsdens
$end

The I run

ricc2 -fanal

or

ricc2 -proper

The resulting "gdens.cub" file is empty and turbomole outputs the following:

==============================================================================
                      CALCULATION OF QUANTITIES ON GRID
 ==============================================================================
 
 
 output format: .cub (cube format)
 
 
 quantities to be calculated are
 density                     file: ..d.cub
 
 calculation at a grid of   79*  119*  132 points
 
 origin at            0.00000        0.00000        0.00000
 
 normalised grid vectors:
                        x              y              z
  1. vector:         0.00000        0.00000        1.00000
  2. vector:         0.00000        1.00000        0.00000
  3. vector:         1.00000        0.00000        0.00000
 
                     minimum       increment       maximum
  1. vector:         5.48965        0.20207       21.25146
  2. vector:         5.54797        0.20114       29.28207
  3. vector:         5.74061        0.20198       32.20007
 
 
 ==============================================================================
 
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source             
ricc2              0000000001C70B38  Unknown               Unknown  Unknown
ricc2              0000000000E513FF  lstr_                      37  lstr.f
ricc2              00000000010E811F  file_utils_mp_rem         238  file_utils.f
ricc2              000000000046C971  MAIN__                   3256  ricc2.f
ricc2              000000000040033C  Unknown               Unknown  Unknown
ricc2              0000000001CE7D26  Unknown               Unknown  Unknown
ricc2              0000000000400209  Unknown               Unknown  Unknown
--------------------

Has aynone *ever* been able to write cube files with turbomole..?

Regards,

Sampsa

[sampsa]

* ups *

replying to myself.

that .cube file was OK after all.

[sampsa]

.. but there is still the following problem:

it seems that turbomole (6.3) crashes after writing the density and does not write anything else..

If I want to plot the hf orbital number "99", i.e. I put in the control file

$anadens
 gsdens
$pointval mo 99

and run "ricc2 -proper"

.. the only .plt file that appears in the directory is "gsdens.plt" (probably because of that crash)

Regards,

S.

[JanM]

Same problem persists in TM 6.31. After creating the working .cube file ricc2 crashes with exactly the same error message.