[molpro-user] error in qsdpath by ccsd(t)-f12 method

[李永方]

Dear Molpro users,
    I got a problem when i was doing qsdpath calculation.
    I have already done the saddle search and calculated the frequences ,and the piont has only one imaginary vibration frequence which means
it is a transation state.
   But when i run the qsd module,I got this error:
 
  Task list generated. Total number of displacements:    156
   15 tasks completed, CPU=1h 10m 4s Elapsed=1h 17m 34s
   30 tasks completed, CPU=2h 20m 8s Elapsed=2h 34m 52s
   45 tasks completed, CPU=3h 30m 11s Elapsed=3h 51m 58s
   60 tasks completed, CPU=4h 40m 14s Elapsed=5h 9m 25s
   75 tasks completed, CPU=5h 50m 22s Elapsed=6h 26m 39s
   90 tasks completed, CPU=7h 0m 25s Elapsed=7h 44m 25s
  105 tasks completed, CPU=8h 10m 30s Elapsed=9h 1m 53s
  120 tasks completed, CPU=9h 20m 36s Elapsed=10h 19m 30s
  135 tasks completed, CPU=10h 30m 43s Elapsed=11h 36m 58s
  150 tasks completed, CPU=11h 40m 44s Elapsed=12h 54m 29s
 Tasks on processor    0 finished.  CPU=  43722.84 sec, Elapsed=  48318.93 sec. All tasks on all processors finished.

 CCSD(T)-F12 hessian saved to record  5301.2

 Combined Powell-Murtagh-Sargent Update of Hessian

 Quadratic Steepest Descent -  Reaction Path Following using exact Hessian

 Hessian eigenvalues:    -0.033385  0.000257  0.005602  0.015645  0.026065  0.068585  0.128212  0.208396  0.265296  0.288874
                          0.305995  0.560727

 IDIR= 1 requested but starting point is not a stationary point. Gradient norm=  0.40D-04  Step length=  0.18D-02
 ? Error
 ? Not a stationary point
 ? The problem occurs in QSDPATH1

So why isn't it a stationary point??
Here is my input:

***,  Reaction Path
 memory,250,m
 charge=-1
 basis=vtz
 r1=1.95891 ang
 r2=1.12844 ang
 r3=1.13476 ang
 r4=2.0873  ang
 r5=0.92512 ang
 a1=97.80701 degree
 a2=98.16029 degree
 a3=138.52460 degree
 a4=173.67715 degree
 a5=-167.40668 degree
 a6=102.85072 degree
 a7=41.71448 degree
 geometry={
           Cl
           C,Cl,r1
           H1,C,r2,Cl,a1
           H2,C,r3,Cl,a2,H1,a6
           H3,C,r4,Cl,a3,H1,a7
           F,H3,r5,C,a4,Cl,a5}
 int
 rhf
 ccsd(t)-f12
 optg,root=2,saveact=geo_ts,rewind            ! Find and store the TS
 {optg,method=qsdpath,dir=1, numhess=5,hesscentral,saveact=geo_path}         ! find IRC in positive direction
 readvar,geo_ts.act                           ! Reset geometry to TS
 {optg,method=qsdpath,dir=-1,numhess=5,hesscentral,saveact=geo_path,append} !find IRC in negative direction

 readvar,geo_path.act

 alpha=alpha*pi/180    !convert angle to radian

 table,irc,r1,r2,r3,r4,r5,a1,a2,a3,a4,a5,e_opt   !tabulate results

 {table,irc,e_opt                !plot energy profile as function of irc
  plot,file='geo_eopt.plot'}

 {table,irc,r1,r2,r3,r4,r5,a1,a2,a3,a4,a5        !plot distances and angle as function of irc
  plot,file='geo_dist.plot'}

Please give me a hint.
Thank you.








 
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