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
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current input line :
419: task dplot
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This error has not yet been assigned to a category
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For more information see the NWChem manual at https://nwchemgit.github.io/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
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