An error in XYZ PATH calculaion for the String method

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Dear NWChem Users

I have a problem on Zero Temperature String (ZTS) method calculation with xyz file containing 30 geometries generated in the previous run. The input file is shown below. This run gives an error message. Please tell me where in the input file is wrong.



task_string: no geometry                    1
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
35: task scf string ignore
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database



<input file, NWChem6.6>

Title "ZTS-RNH2-EPOXY-COSMO"
echo
memory 1000 mb
charge 0

basis
  • library 3-21G
end

SCF
RHF
direct
maxiter 200
end

COSMO
dielec 20.0
rsolv 0.5
ificos 0
do_gasphase false
END

string
XYZ_PATH String-RNH2-EPOXY.xyz
nhist 30
nbeads 30
maxiter 100
stepsize 1.0
print_shift 1
  1. allow the end points of the path to move
freeze1 .false.
freezeN .false.
end

task scf string ignore


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