| 9:55:28 AM PST - Fri, Dec 26th 2014 |
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NWChem input :
Title "neb calculation of transition state of trans_3 to 2_1 with start & end "
echo
start neb_4ib_tr3_2_1_b3lyp_631gs
memory stack 1000 heap 400 global 6000 mb
geometry nocenter noautosym noautoz
Rh 0.21558411 0.45601210 0.22805560
P 2.21045772 -0.45730953 1.13984245
H 3.13144878 -1.20483185 0.36737812
H 3.17686157 0.38105671 1.75850187
P 0.33061560 2.79891363 0.44928022
H 1.17225755 3.38949476 1.42634013
H 0.70382334 3.67101969 -0.60673659
H 2.09494069 -1.37855896 2.20173319
H -0.83698298 3.51465929 0.81937482
C 0.65775803 0.33842641 -1.66732250
O 0.93088095 0.29102823 -2.78794707
C -1.23089391 -1.23768415 0.28210325
C -1.94872526 -0.05388663 -0.00142067
H -1.25616535 -1.60634252 1.30595129
C -1.05541103 -2.32064368 -0.75699579
H -0.14814014 0.57084075 1.79921886
C 0.11380689 -3.26256233 -0.59056631
H -1.94584482 -2.97884179 -0.77871393
O 0.93010099 -3.24217222 0.30542168
H 0.17633740 -4.04564474 -1.38148787
H -1.00154134 -1.90725516 -1.77551211
C -2.88126138 0.60370809 0.99194842
H -3.90730223 0.22740844 0.85821576
H -2.57594040 0.39744789 2.02230984
H -2.91931679 1.69131317 0.86394955
H -2.22983175 0.10835798 -1.04341683
end
geometry endgeom nocenter noautosym noautoz
Rh 0.12545357 -0.64349655 0.20852385
P 1.34470563 -0.02068715 -1.76558845
H 2.64843568 0.50008902 -1.62100663
H 1.66389348 -1.02055533 -2.72251230
P 1.60663495 -2.44134554 0.67239104
H 2.98631304 -2.22990486 0.94036909
H 1.36548879 -3.27336624 1.79264974
H 0.83694042 0.94098863 -2.66412642
H 1.80140863 -3.49764737 -0.25815070
C -0.88484214 -0.95606392 1.75338915
O -1.47623712 -1.15480526 2.72798383
C -1.23053320 0.99062669 -0.21866841
C -2.72282479 0.62896028 -0.17946373
H -1.01097028 1.30827156 -1.24582470
C -0.93512085 2.18563467 0.68989902
H -3.02614236 0.35019536 0.83900755
C 0.41488512 2.83406782 0.54234868
H -1.65586940 3.01143289 0.50815862
O 1.25013526 2.57328374 -0.30215405
H 0.61881604 3.64635700 1.27687203
H -1.06834912 1.95189426 1.75746770
C -3.12345164 -0.48751373 -1.14896845
H -2.86572234 -0.22101979 -2.18236309
H -2.60113811 -1.42046764 -0.90801385
H -4.20315262 -0.67715768 -1.11489716
H -3.31244726 1.53039953 -0.42700123
end
basis
O library 6-31g*
H library 6-31g*
C library 6-31g*
P library 6-31g*
Rh library "LANL2DZ_ECP"
end
ecp
Rh library "LANL2DZ_ECP"
end
dft
xc b3lyp
maxiter 5001
end
neb
- increase the number of images
nbeads 40
kbeads 1.0
stepsize 1.0
maxiter 6000
end
task dft neb ignore
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