Hi,
I'm trying to run SMD calculations. However, its giving me errors.
I would appreciate any help suggestions on how to solve this. Thanks!
Input:
start smd_ts_2_to_t2
geometry units angstroms
P 0.65768382 1.77623877 0.11360088
P -0.74747439 -1.64704292 0.18922839
O -3.14972395 2.48611102 0.56053969
O -4.23898293 0.49621952 0.43592651
C 1.90187363 2.19438916 1.39939760
C 2.92726671 1.30958293 1.74164896
C 3.83380361 1.62763302 2.75069119
C 3.72943687 2.84116119 3.42294077
C 2.71931846 3.73930743 3.08075214
C 1.81355064 3.41975522 2.07560387
C 0.60926593 3.31374445 -0.88075431
C -0.55682224 4.06391103 -1.07467943
C -0.54029262 5.18253777 -1.90719287
C 0.63311045 5.56990860 -2.54449285
C 1.79993330 4.83008259 -2.35213896
C 1.78484707 3.70730539 -1.53589944
C -0.90021518 1.88504787 1.10209070
C -2.14903354 1.50388972 0.31053144
C -2.86977794 0.21331825 0.71474683
C -2.49758761 -1.05532571 -0.03260906
C -4.37936058 1.89665208 0.16030377
C -4.61866483 2.09003537 -1.32918641
C -5.48061223 2.47097988 1.01903686
C -0.92242320 -3.36926253 -0.40860875
C -1.35919795 -3.57159600 -1.72770494
C -1.38668189 -4.84610848 -2.28022961
C -0.95665717 -5.94336994 -1.53395717
C -0.50217031 -5.75293149 -0.23283148
C -0.48465121 -4.47720584 0.32745833
C -0.66706977 -1.84750458 2.01385720
C -1.66099421 -2.52512517 2.73517373
C -1.58774842 -2.61961365 4.12044813
C -0.52010252 -2.03950526 4.80606535
C 0.47476973 -1.36923363 4.10163466
C 0.39993116 -1.27629393 2.71348513
H 3.01945701 0.36239580 1.21221390
H 4.62286187 0.92257678 3.00269691
H 4.43787264 3.09261567 4.20927498
H 2.63881883 4.69358508 3.59711647
H 1.03567538 4.13285392 1.80200094
H -1.48726731 3.78960276 -0.57936677
H -1.45458481 5.75454229 -2.05220349
H 0.64126214 6.44435595 -3.19166093
H 2.72285526 5.12701129 -2.84581427
H 2.69544781 3.12353156 -1.39964999
H -0.76737430 1.22133605 1.96737212
H -1.03337182 2.89827865 1.50320880
H -1.93081305 1.46418513 -0.77394633
H -2.74941264 0.06051474 1.80354416
H -2.65003648 -0.88573182 -1.10724066
H -3.19721365 -1.84664145 0.26627937
H -4.75619151 3.15125342 -1.56286402
H -5.51371207 1.54438996 -1.64329947
H -3.77285289 1.71455331 -1.91601947
H -6.43481419 1.99422865 0.77676189
H -5.57722360 3.54802512 0.85060048
H -5.25641768 2.29646236 2.07451242
H -1.66217747 -2.71627333 -2.33345314
H -1.73812985 -4.98363569 -3.30081976
H -0.97055456 -6.93995232 -1.96942216
H -0.15877370 -6.60151421 0.35533448
H -0.13082424 -4.34135092 1.34846905
H -2.49377061 -2.98940476 2.20621620
H -2.36577946 -3.14693492 4.66856756
H -0.46653592 -2.11332587 5.89023154
H 1.31289953 -0.91566595 4.62680717
H 1.17327631 -0.74592271 2.15611139
Rh 0.74592898 -0.25552081 -1.00001196
C -0.19839118 0.35496227 -2.55828734
O -0.87607417 0.71598932 -3.43628561
C 3.20894860 -2.86941259 -3.88724499
H 3.39236035 -2.67427584 -4.94970942
H 4.17530967 -2.85743930 -3.36970752
H 2.80164452 -3.88357413 -3.79902814
C 2.25288377 -1.83829765 -3.29082436
H 2.67479417 -0.82929429 -3.40235289
H 1.31284238 -1.84190707 -3.85658013
C 1.97119124 -2.11367729 -1.83903913
C 2.94081113 -1.81809150 -0.84006114
H 1.93853260 -0.80574005 0.03142168
H 1.34404970 -2.98912447 -1.64341415
C 3.05007634 -2.61819595 0.38442379
H 2.18601444 -3.31913982 0.53791883
O 3.95968807 -2.54315081 1.18956947
H 3.78740673 -1.17127873 -1.07767014
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
driver
tight
maxiter 2000
end
cosmo
do_cosmo_smd true
solvent toluene
end
dft
xc m06-l
iterations 2000
grid nodisk
end
task dft energy
Error:
current input line :
geom_cart_get: open geometies: 1
1 geom_cart_get: "geometry" -> "geometry"
geom_cart_get: geometries in last accessed data base: 1
geometry
cosmo_initialize: geom_cart_get failed. 911
------------------------------------------------------------------------
1 geom_cart_get: "geometry" -> "geometry"
geom_cart_get: geometries in last accessed data base: 1
geometry
cosmo_initialize: geom_cart_get failed. 911
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