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Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Gets Around
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Posts 46
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| 9:38:39 AM PST - Wed, Jan 16th 2013 |
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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
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Edited On 2:32:42 PM PST - Wed, Jan 16th 2013 by Bert
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