[molpro-user] error with PROC

C. Franklin Goldsmith franklin_goldsmith at brown.edu
Wed Aug 13 02:09:54 BST 2014


Hello. I would like to do an optimization and frequency calculation with 
a user-defined procedure. The optimization proceeds fine, but it crashes 
at the frequency calculation:

  ? Error
  ? Basis must not be redefined in a hessian procedure
  ? The problem occurs in run_jobstep

I searched the mailing list but couldn't find anything related. I have 
pasted the input file below. Any suggestions would be greatly appreciated.

Kind regards,
Franklin

PROC mix
basis=cc-pvdz
rhf
rmp2
e1 = energy
{uccsd(t);maxit,60}
e2 = energy
basis=cc-pvtz
rhf
rmp2
e3 = energy
e4 = e2+e3-e1
ENDPROC

memory,200,m
gthresh,energy=1.0d-10, orbital=1.0d-10, oneint=1.0d-16, twoint=1.0d-16, 
optgrad=1.0d-6, compress=1.0d-13
geometry={angs

   c
   c   1 cc2
   o    2 oc3         1 occ3
   o    3 oo4         2 ooc4          1 180.000
   h    1 hc5         2 hcc5          3 0.000
   h    1 hc6         2 hcc6          3 180.000
   h    2 hc7         3 hco7          4 0.000
}

  CC2=                 1.34638838 ANGSTROM
  OC3=                 1.39764432 ANGSTROM
  OCC3=              119.17900667 DEGREE
  OO4=                 1.33014597 ANGSTROM
  OOC4=              111.36948396 DEGREE
  HC5=                 1.09791315 ANGSTROM
  HCC5=              121.07056738 DEGREE
  HC6=                 1.09650077 ANGSTROM
  HCC6=              119.54667482 DEGREE
  HC7=                 1.09776271 ANGSTROM
  HCO7=              113.40913932 DEGREE

wf,31,2,1

basis=cc-pvdz
rhf
{optg,proc=mix,variable=e4}
{frequencies,proc=mix,variable=e4}
put,molden,NAME_1.plt
---



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