So, after adding Hydrogen atoms I ran into this new error (please see below in the " " section) in NWChem. So, now I have too few atoms.
I used http://molprobity.biochem.duke.edu/ to add the hydrogen atoms, and then used Avagadro to generate the chemical structure NWChem file. NOTE: I added " set geom:dont_verify .true. " into the .nw file. Whether it is there or not, I still get the same error that is shown below.
The following link can be used to see my new .nw file.
https://pastebin.com/hkggvpaZ
"
geom_input: autosym bug : too few atoms 7294
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
7300: end
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error related to the specified geometry
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
0:0:geom_input: autosym bug : too few atoms:: 7294
(rank:0 hostname:hunt-P10S-M-WS-Series pid:13768):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 0:: No such file or directory
"
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