Error in DPlot: VIEW and nOrb > 1 conflict

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Hi,
I'm trinto to visualize molecular orbitals.
After section, in my input, for tddft calculation, I append this section

task tddft energy

dplot
 TITLE HOMO
vectors visudyne01_on_MSN_tddft.movecs
LimitXYZ
-40.0 40.0 77
-40.0 40.0 77
-40.0 40.0 77
spin total
gaussian
orbitals view
21
477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497
output visudyne01_on_MSN_MO.cub
end
task dplot

The job is stopped with this error

DPlot: VIEW and nOrb > 1 conflict                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
419: task dplot
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section: No section for this category                                                                                                                                                                         
0:0:DPlot: VIEW and nOrb > 1 conflict:: -1
(rank:0 hostname:xeon9 pid:5544):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0

how could I fix it?

regards

M

Forum Vet
Threads 10
Posts 1632
If you want to plot orbitals (view keyword), only one orbital at a time is allowed.
dplot
  TITLE HOMO
  vectors visudyne01_on_MSN_tddft.movecs
  LimitXYZ
 -40.0 40.0 77
 -40.0 40.0 77
 -40.0 40.0 77
 spin total
 gaussian
 orbitals view
 1
 477
 output visudyne01_on_MSN_MO477.cub
end

Instead, if you want to consider more than one orbital, you will have to use the density keyword, instead
https://github.com/nwchemgit/nwchem/wiki/DPLOT#orbital----orbital-sub-space

dplot
  TITLE HOMO
  vectors visudyne01_on_MSN_tddft.movecs
  LimitXYZ
 -40.0 40.0 77
 -40.0 40.0 77
 -40.0 40.0 77
 spin total
 gaussian
 orbitals density
 21
 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497
 output visudyne01_on_MSN_MOdensity.cub
end


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