Here is the file :
start Nb_SiOH3_H2O2_c3_eta2_String_rtspM06-L
- the TS is new optimized geo
geometry nocenter noautosym noautoz
O -0.916447 -2.760099 0.544063
Nb -1.160284 -0.857534 0.221330
O 1.630980 -2.207737 -0.865190
O 1.246046 -1.198918 0.100142
O -1.186149 -0.458332 -1.468293
O -0.241485 0.688934 1.066373
Si 0.357693 1.971424 0.221091
O 1.843766 1.363689 -0.311606
O -2.987124 -0.607353 0.800961
O -0.608633 2.466754 -1.033738
O 0.692886 3.311458 1.130535
H -0.312455 -3.266915 -0.009656
H -3.336401 -0.864566 1.658805
H -0.980063 1.728217 -1.536964
H 2.312041 1.912336 -0.945458
H -0.016038 3.958684 1.155062
H 1.657312 -0.367201 -0.248773
H 2.332862 -2.660945 -0.373070
end
geometry midgeom nocenter noautosym noautoz
O 0.53584494 -2.96577910 -0.11879705
Nb -0.35588496 -1.22384764 -0.03562263
O 1.96354751 -0.65994797 0.12545166
O 1.38771694 -0.76827208 1.48818331
O -0.63921350 -0.76142412 -1.68196682
O -0.18452438 0.76148251 0.74623935
Si 0.05236212 2.21294515 -0.10040485
O 1.69039399 2.42560858 -0.23476070
O -2.10797586 -1.65635529 0.63361773
O -0.83401765 2.14148329 -1.49501916
O -0.45926271 3.53180333 0.74917591
H 0.53291309 -3.46574880 -0.94145134
H -2.30408378 -2.11997472 1.45334109
H -0.87183615 1.26517677 -1.90274462
H 2.19215307 1.61064375 -0.32621483
H -1.35288071 3.80694194 0.53156955
H 0.71540018 0.25845012 1.36060996
H 2.39607837 -1.52836783 0.06051017
end
geometry endgeom nocenter noautosym noautoz
O -0.555569 -2.770070 0.730264
Nb 0.099678 -0.972240 0.350975
O 1.773427 -2.132228 -0.804871
O 2.118001 -1.099336 0.168856
O -0.655862 -0.379572 -1.099119
O 1.015190 1.197878 0.632348
Si 0.046543 2.540444 0.145252
O 0.908597 3.931428 0.375252
O -0.865399 -0.188171 1.898826
O -0.230574 2.449253 -1.482867
O -1.239115 2.440997 1.152603
H -1.220467 -3.237847 0.218086
H -1.474635 -0.761743 2.373585
H -0.574868 1.584125 -1.749226
H 1.086754 4.406407 -0.440275
H -1.291438 1.573886 1.597091
H 1.885484 1.182316 0.215812
H 1.931949 -2.952683 -0.307230
end
basis
O library aug-cc-pvdz
H library aug-cc-pvdz
Si library aug-cc-pvdz
Nb library LANL2DZ_ECP
end
ecp
Nb library LANL2DZ_ECP
end
driver
maxiter 200
end
dft
XC M06-L
grid xfine nodisk
maxiter 200
end
string
nhist 10
nbeads 10
maxiter 50
stepsize 0.10
print_shift 1
HASMIDDLE
# don't allow the end points of the path to move
freeze1 .true.
freezeN .true.
end
task dft string ignore
string
nbeads 20
maxiter 100
# allow the end points of the path to move
freeze1 .false.
freezeN .false.
end
task dft string ignore
Thanks for the response
Pansy
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