[molpro-user] problems with HSTART and CCSD(T)

[Senosiain, Juan Pablo]

Dear colleagues,
 
I'm trying to optimise a series of transition states using CCSD(T) and
reading the Hessian from a previous HF frequency job.   An example for
this is illustrated in section 32.2.16 of the manual and works fine for
MP2  but fails for CCSD or CCSD(T) optimisations.  In the case of
CCSD(T), the optimisation job terminates with the message:
 
 
 Numerically approximating hessian for CCSD(T) by central energy
differences
 
 Total number of displacements:      7
 
 Incrementing variable L1     by +/- 0.005 ANG
 Incrementing variable L2     by +/- 0.005 ANG
 
 ERROR IN GETHIS: NO DATA FOUND FOR CCSD(T)
 CURRENT STACK:      MAIN
 
 
 
Any insights would be greatly appreciated.
 
Regards,
 
 Juan Senosiain
 

PS. a sample input file follows:
 
 ***,HCN  <--> NCH TS opt
 memory,1,m
 
 l1=1.1826 ang
 l2=1.4074 ang
 a1=55.05 degree
 
 basis=3-21G
 
 geometry={ nosymm;
  C,
  N,1,l1
  H,2,l2,1,a1 }
 
 int
 hf
 frequencies,analytical
  save,5300.2
  print,low
  print,imag
 
 ccsd(t)
  optg
  root,2
  method,rf
  step,1,0,3,10
  hstart,5300.2
 
 frequencies
  print,low
  print,imag
 ---

 
~~-~~-~-~-~~-~-~-~~-~--~-~~-~-~-~~-~-~
Juan Pablo Senosiain
Sandia National Laboratories
P.O. Box 969, MS 9055
Livermore, CA 94551-0969
phone:    925-2942305
fax:           925-2942276
 
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