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