[molpro-user] Transition State Search

Jingjing Zheng zheng at t1.chem.umn.edu
Thu Dec 14 22:16:39 GMT 2006


Dear users,

I am trying to locating saddle point of my systems by using 
Molpro2002.6. The theory level is CCSD(T)/AVTZ and following command 
used in my input file

.......
hf
uccsd(t);thresh,energy=12;option,maxit=50
optg,root=2,maxit=50,gradient=5,energy=7,method=qsd
.......

But the program always searches minimum. I also run the example of " 
hcn_ccsd_ts.com 
<http://www.molpro.net/info/current//doc/manual/examples/hcn_ccsd_ts.com>"  
provided in the manual. The program still searched the minimum instead 
of transition state.

Any suggestions for this problem are appreciated.

Jingjing




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