[molpro-user] dummy atom-symmetry problem in BSSE

[sutay at itu.edu.tr]

Dear molpro users,

  i am carrying out a naphtalene dimer calculation to find out the optimum
distance between the molecular planes. My input is as follows:    (r is the
interplanar distance and my Z-matrix is fully symmetric)

***,naphtalene dimer
   memory,600,m

b=0.71
   r42=1.422
   r54=1.377
   rh1=1.09
   rh2=1.09
   a1=119.2
   a2=120.5
   a3=120.
   a4=120.0

   do i=60,120
   r=i*0.1

   geometry={angstrom;
   q1
   C1    1    b
   q2    1    1.0   2     90.0
   C2    2    r42   1     a1     3     0.0
   C3    4    r54   2     a2     1     0.0
   C4    1    b     3     90.0   2     180.0
   C5    6    r42   1     a1     3     0.0
   C6    7    r54   6     a2     1     0.0
   C7    2    r42   1     a1     3     180.
   C8    9    r54   2     a2     1     0.0
   C9    6    r42   1     a1     3     180.
   C10   11   r54   6     a2     1     0.0
   H1    4    rh1   2     a3     1     180.0
   H2    5    rh2   4     a4     2     180.0
   H3    7    rh1   6     a3     1     180.0
   H4    8    rh2   7     a4     6     180.0
   H5    9    rh1   2     a3     1     180.0
   H6    10   rh2   9     a4     2     180.0
   H7    11   rh1   6     a3     1     180.0
   H8    12   rh2   11    a4     6     180.0
   q3    1    r     3     90.0   2     90.0
   C11   21   b     1     90.0   3     90.0
   q4    21   1.0   1     90.0   3     0.0
   C12   22   r42   21    a1     23    0.0
   C13   24   r54   22    a2     21    0.0
   C14   21   b     23    90.    22    180.0
   C15   26   r42   21    a1     23    0.0
   C16   27   r54   26    a2     21    0.0
   C17   22   r42   21    a1     23    180.
   C18   29   r54   22    a2     21    0.0
   C19   26   r42   21    a1     23    180.
   C20   31   r54   26    a2     21    0.0
   H9    24   rh1   22    a3     21    180.0
   H10   25   rh2   24    a4     22    180.0
   H11   27   rh1   26    a3     21    180.0
   H12   28   rh2   27    a4     26    180.0
   H13   29   rh1   22    a3     21    180.0
   H14   30   rh2   29    a4     22    180.0
   H15   31   rh1   26    a3     21    180.0
   H16   32   rh2   31    a4     26    180.0
    

}

basis={
   H=vdz                                                           ! Use
basis vdz for H
   C=avdz                                                          ! Use
basis avdz for C
   }

! --- dimer ---
   r(i)=r
   hf
   ccsd(t),nocheck
   cc1(i)=energy
   eper1(i)=EMP2
   e_dim_scs(i)=EMP2_SCS

! --- monomerA-CP  ---
   dummy,c1,c2,c3,c4,c5,c6,c7,c8,c9,c10
   dummy,h1,h2,h3,h4,h5,h6,h7,h8
   hf
   ccsd(t),nocheck
   eper2(i)=EMP2
   cc2(i)=energy
   e_mon1_scs(i)=EMP2_SCS

! --- monomerB-CP  ---
   dummy,c11,c12,c13,c14,c15,c16,c17,c18,c19,c20
   dummy,h9,h10,h11,h12,h13,h14,h15,h16
   hf
   ccsd(t),nocheck
   eper3(i)=EMP2
   cc3(i)=energy
   e_mon2_SCS(i)=EMP2_SCS
   e0(i)=(eper1(i)-eper2(i)-eper3(i))*627.5098
   escs(i)=(e_dim_scs(i)-e_mon1_scs(i)-e_mon2_scs(i))*627.5098
   ecc(i)=(cc1(i)-cc2(i)-cc3(i))*627.5098

enddo

table,r,e0,escs,ecc
   format,'f8.2,f10.4,f10.4,f10.4'

i searched the X-ray informations and the interplanar distance is higher
than 5 Angstrom.  But the job is failed everytime i try and it gives the
error as follows:

 Symmetry equivalent atom C1 not found in list of dummies
 Symmetry equivalent atom C4 not found in list of dummies
 Symmetry equivalent atom C2 not found in list of dummies
 Symmetry equivalent atom C5 not found in list of dummies
 Symmetry equivalent atom C7 not found in list of dummies
 Symmetry equivalent atom C9 not found in list of dummies
 Symmetry equivalent atom C3 not found in list of dummies
 Symmetry equivalent atom C6 not found in list of dummies
 Symmetry equivalent atom C8 not found in list of dummies
 Symmetry equivalent atom C10 not found in list of dummies
 Symmetry equivalent atom H1 not found in list of dummies
 Symmetry equivalent atom H3 not found in list of dummies
 Symmetry equivalent atom H5 not found in list of dummies
 Symmetry equivalent atom H7 not found in list of dummies
 Symmetry equivalent atom H2 not found in list of dummies
 Symmetry equivalent atom H4 not found in list of dummies
 Symmetry equivalent atom H6 not found in list of dummies
 Symmetry equivalent atom H8 not found in list of dummies
 ? Error
 ? Symmetry inconsistent with dummy atoms
 ? The problem occurs in readum

Do you have any suggestion? What should i do?

regards
Berkay
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