hnd_opt: no geometry

[kamal sobhy]

I am trying to optimize the structure of Iron (III) adsorbed on graphitic carbon nitride quantum dot but I keep getting this error

hnd_opt: no geometry 

[Edoardo Aprà]

Line 148 of the input file

set geometry all

However, no geometry input field has the label all

You need to change line 9 to

geometry all print xyz 

(units angstroms and autosym are already there by default)

[kamal sobhy]

Thank you so much I have modified it but another issue has appeared. the job seems to takes so long and hangs in the third gradient computation without any error message. it has taken about 24 hours and finally froze at the third computation for more than an hour. Any help with this issue?

[Edoardo Aprà]

Have you had a good look at the last SCF iterations of the output file?

[kamal sobhy]

I beg your pardon but I'm a beginner with Nwchem and did not reach any conclusion after looking at the last iteration

[Edoardo Aprà]

If you need assistance as a beginner user of software for quantum chemistry simulation, I think it would be more useful to try the following websites

https://www.researchgate.net/

https://chemistry.stackexchange.com