QMMM TS Example1

From NWChem

Here is an example of direct transition state calculation on the chloroform and OH- solvated species.

 memory total 2000 Mb
 start clfoh
 permanent_dir ./perm
 scratch_dir   ./data
 charge -1
 basis "ao basis"
  * library "6-31+G*"
 end
 dft
 XC b3lyp
 iterations 5000
 end
 md
  system clfoh_ts
  cutoff 1.5
 end
 qmmm
 bqzone 15.0
 region  qm solvent
 xyz  ts
 maxiter 10 1000
 ncycles 2
 density espfit
 end
 task qmmm dft saddle