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

[Tatiana Korona]

Dear Berkay,

Your dimer has a higher symmetry (D2h) than monomer+ghost. You should manually 
set symmetry by using SYMMETRY card before HF for each molecule.


Best wishes,

Tatiana

On Mon, 12 Nov 2012, sutay at itu.edu.tr wrote:

> 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

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND


`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)