Input Block 'String'

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You can also go back and forth between neb and string calculations, e.g.

This run never really converges well because the two H's that are doing all the real work pop off to form H2 and do a little dance and then come back to the CH2 group they left behind. Optimizing the details of the little dance is about as likely has finding blinker fluid at the auto parts store

Note that this sends H1 right through the Carbon - atom avoidance code must work


echo
start ch4_neb

permanent_dir ./permh
scratch_dir ./permh

geometry nocenter
 symmetry c1
C 0.000000 0.000000 0.000000
H 0.000000 0.000000 1.089000
H 1.026719 0.000000 -0.363000
H -0.513360 -0.889165 -0.363000
H -0.513360 0.889165 -0.363000
end

geometry endgeom nocenter
 symmetry c1
C 0.000000 0.000000 0.000000
H 0.000000 0.000000 -1.089000
H 1.026719 0.000000 0.363000
H -0.513360 -0.889165 0.363000
H -0.513360 0.889165 0.363000
end

basis
 * library STO-3G
end

scf
  thresh 1.0d-10
maxiter 5001
end

neb
  impose
nhist 10
nbeads 10
maxiter 100
stepsize 0.10d0
kbeads 0.1
end
task scf neb ignore

neb
  kbeads 1.0
nbeads 20
end
task scf neb ignore

string
 nbeads 20
nhist 10
maxiter 100
stepsize 1.0
freeze1 .true.
freezeN .true.
interpol 1
end

task scf string ignore
Edited On 1:32:42 PM PST - Wed, Jan 16th 2013 by Bert


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