modified on 18 February 2011 at 13:50 ••• 4,445 views

QMMM TS Example1

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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