Input Block 'String'

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can you explain a bit what those keywords in the string section mean? I guess 'nbeads' is the number of optimization points one wants, and maxiter is easy to understand. Beyond that, what is nhist? How to choose proper stepsize? What is interpol doing? What do freeze1 and freezeN do?

Thank you!

Quote:Bylaska Jan 16th 4:36 pm
you can also enter extra geometries, i.e. middle and end geometries, to define the path. The labels of these geometries are "midgeom", "endgeom", 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


start ch4_string

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

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

 * library STO-3G

  maxiter 5001

  #tol  0.004d0
nhist 10
stepsize 1.00d0
nbeads 10
maxiter 100
interpol 1
freeze1 .true.
freezeN .true.
task scf string ignore
task scf string ignore

   nbeads 20
task scf string ignore

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