Transition sate search
Some general ideas about TS searches
- It is very important to start the search from a point in the close proximity of the TS geometry.
- There is a discussion in the forum on strategies for finding a good starting point for TS searches.
- remember to read in or calculate the analytical Hessian for the start structure of the TS search
%mem=720MB
%chk=tsOpt_2.chk
#p opt=(ts,rcfc,noeigentest,modredundant,maxcycle=50)
guess=read freq=internalmodes b3lyp/6-31g(d) nosymm 5d
ts optimisation
0 1
B -1.236584 0.378750 -0.110055
C -2.405521 0.181389 -1.187202
C -4.347179 -0.297143 -3.192147
C -3.533357 -0.627119 -0.946993
C -2.286814 0.744689 -2.471355
C -3.238203 0.513393 -3.462119
C -4.498930 -0.866161 -1.927766
H -3.711589 -1.033054 0.049952
H -1.422336 1.366096 -2.687732
H -3.121640 0.954559 -4.448063
H -5.363572 -1.484551 -1.712026
Zn -1.566231 -2.368610 -0.002221
C -2.339741 1.315183 1.486777
H -3.256031 1.888895 1.292787
H -2.654898 0.275728 1.589159
C -2.174919 -4.143079 -0.365984
H -3.078791 -4.377096 0.207316
H -1.416062 -4.889148 -0.107127
H -1.995382 1.574765 2.503551
H -2.413758 -4.260128 -1.428236
Zn -0.927697 2.617922 0.654988
Zn 1.157009 -0.088897 0.108494
O -0.125127 1.206992 -0.453282
C 2.918139 -0.837669 0.344392
H 3.141574 -1.586433 -0.424609
H 3.695462 -0.068277 0.285597
H 3.011362 -1.328681 1.319685
C -0.496733 4.502081 0.853081
H -1.143223 5.116451 0.214810
H -0.627046 4.854052 1.882762
H 0.539876 4.706700 0.561364
O -0.740993 -0.833906 0.496685
C -5.370656 -0.516170 -4.272789
F -6.014288 0.631740 -4.587131
F -6.310418 -1.417804 -3.915829
F -4.796540 -0.960678 -5.414787
1 13 B
Comments to the input example
The option "noeigentest" prevents the calculation from stopping if the number of imaginary frequencies is different from 1