an question about QMMMM NEB Calculation

From NWChem

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Hello everyone,

Here is an example(from documentation) about QMMMM NEB Calculation:

memory total 1500 Mb

start cloh

permanent_dir ./perm
scratch_dir ./data
charge -1

basis "ao basis"

  • library "6-31+G*"
end

dft
mult 2
XC b3lyp
iterations 5000
end

md

system cloh_neb
cutoff 1.0
end

qmmm
bqzone 10.0
region solvent
maxiter 1000
ncycles 1
density espfit
end

set qmmm:neb_path_limits cloh_rs.rst cloh_ps.rst
set neb:nbeads 10
set neb:stepsize 1.0
set neb:steps 5

task qmmm dft neb


My question is how to get cloh_rs.rst and cloh_ps.rst file, that is, if I want to get these .rst files , what calculation should I do.

Thanks for your attention


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