[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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