qmmm: Failed to create geometry 0

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Clicked A Few Times
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Posts 12
Hello, everyone

I made a mistake for neb calculation , here is where the program stopped:


full_geometry
geometry
driverinitial
------------------------------------------------------------------------
qmmm: Failed to create geometry 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
41: task qmmm dft neb
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error related to the specified geometry
------------------------------------------------------------------------


I think this is because the initial geometry I provided is unreasonable, but I don't know that in details
. Can you give me a suggestion? Thank you very much.

Just Got Here
Threads 0
Posts 1
Hi Dandelion,

I got the same problem. Could you solve it?

Just Got Here
Threads 1
Posts 2
Give us your full input. I have managed to get neb to work with qm/mm.

Clicked A Few Times
Threads 3
Posts 12
Hello everyone,

I got the same error. Here are the sections of my input file :


basis "ao basis"
  • library "6-31G*"
end

dft
xc b3lyp
disp vdw 2
maxiter 1000
direct
end

md
system ptafinalneb
sd 50000
noshake solute
cutoff 1.0
mwm 3000
msa 3000
end

qmmm
  1. bq_zone 3.0
link_atoms hydrogen
region qmlink mm
maxiter 50 1000
density espfit
xyz traj
ncycles 1
end

set qmmm:neb_path_limits ptafinalneb_rs.rst ptafinalneb_ps.rst
set qmmm:neb_region qm
set neb:nbeads 7
set neb:stepsize 1.0
set neb:steps 1

task qmmm dft neb

Clicked A Few Times
Threads 3
Posts 12
Do you have any suggestions please ?


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