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<p>Dear molpro users,<br>
<br>
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)<br>
<br></p>
<p>***,naphtalene dimer<br>
memory,600,m</p>
<p>b=0.71<br>
r42=1.422<br>
r54=1.377<br>
rh1=1.09<br>
rh2=1.09<br>
a1=119.2<br>
a2=120.5<br>
a3=120.<br>
a4=120.0</p>
<p><br>
do i=60,120<br>
r=i*0.1</p>
<p><br>
geometry={angstrom;<br>
q1<br>
C1 1 b<br>
q2 1 1.0 2 90.0<br>
C2 2 r42 1 a1 3 0.0<br>
C3 4 r54 2 a2 1 0.0<br>
C4 1 b 3 90.0 2 180.0<br>
C5 6 r42 1 a1 3 0.0<br>
C6 7 r54 6 a2 1 0.0<br>
C7 2 r42 1 a1 3 180.<br>
C8 9 r54 2 a2 1 0.0<br>
C9 6 r42 1 a1 3 180.<br>
C10 11 r54 6 a2 1 0.0<br>
H1 4 rh1 2 a3 1 180.0<br>
H2 5 rh2 4 a4 2 180.0<br>
H3 7 rh1 6 a3 1 180.0<br>
H4 8 rh2 7 a4 6 180.0<br>
H5 9 rh1 2 a3 1 180.0<br>
H6 10 rh2 9 a4 2 180.0<br>
H7 11 rh1 6 a3 1 180.0<br>
H8 12 rh2 11 a4 6 180.0<br>
q3 1 r 3 90.0 2 90.0<br>
C11 21 b 1 90.0 3 90.0<br>
q4 21 1.0 1 90.0 3 0.0<br>
C12 22 r42 21 a1 23 0.0<br>
C13 24 r54 22 a2 21 0.0<br>
C14 21 b 23 90. 22 180.0<br>
C15 26 r42 21 a1 23 0.0<br>
C16 27 r54 26 a2 21 0.0<br>
C17 22 r42 21 a1 23 180.<br>
C18 29 r54 22 a2 21 0.0<br>
C19 26 r42 21 a1 23 180.<br>
C20 31 r54 26 a2 21 0.0<br>
H9 24 rh1 22 a3 21 180.0<br>
H10 25 rh2 24 a4 22 180.0<br>
H11 27 rh1 26 a3 21 180.0<br>
H12 28 rh2 27 a4 26 180.0<br>
H13 29 rh1 22 a3 21 180.0<br>
H14 30 rh2 29 a4 22 180.0<br>
H15 31 rh1 26 a3 21 180.0<br>
H16 32 rh2 31 a4 26 180.0<br>
</p>
<p>}</p>
<p>basis={<br>
H=vdz ! Use basis vdz for H<br>
C=avdz ! Use basis avdz for C<br>
}</p>
<p>! --- dimer ---<br>
r(i)=r<br>
hf<br>
ccsd(t),nocheck<br>
cc1(i)=energy<br>
eper1(i)=EMP2<br>
e_dim_scs(i)=EMP2_SCS</p>
<p>! --- monomerA-CP ---<br>
dummy,c1,c2,c3,c4,c5,c6,c7,c8,c9,c10<br>
dummy,h1,h2,h3,h4,h5,h6,h7,h8<br>
hf<br>
ccsd(t),nocheck<br>
eper2(i)=EMP2<br>
cc2(i)=energy<br>
e_mon1_scs(i)=EMP2_SCS</p>
<p>! --- monomerB-CP ---<br>
dummy,c11,c12,c13,c14,c15,c16,c17,c18,c19,c20<br>
dummy,h9,h10,h11,h12,h13,h14,h15,h16<br>
hf<br>
ccsd(t),nocheck<br>
eper3(i)=EMP2<br>
cc3(i)=energy<br>
e_mon2_SCS(i)=EMP2_SCS<br>
e0(i)=(eper1(i)-eper2(i)-eper3(i))*627.5098<br>
escs(i)=(e_dim_scs(i)-e_mon1_scs(i)-e_mon2_scs(i))*627.5098<br>
ecc(i)=(cc1(i)-cc2(i)-cc3(i))*627.5098</p>
<p>enddo</p>
<p>table,r,e0,escs,ecc<br>
format,'f8.2,f10.4,f10.4,f10.4'</p>
<p><br>
<br>
<br>
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:<br>
<br>
Symmetry equivalent atom C1 not found in list of dummies<br>
Symmetry equivalent atom C4 not found in list of dummies<br>
Symmetry equivalent atom C2 not found in list of dummies<br>
Symmetry equivalent atom C5 not found in list of dummies<br>
Symmetry equivalent atom C7 not found in list of dummies<br>
Symmetry equivalent atom C9 not found in list of dummies<br>
Symmetry equivalent atom C3 not found in list of dummies<br>
Symmetry equivalent atom C6 not found in list of dummies<br>
Symmetry equivalent atom C8 not found in list of dummies<br>
Symmetry equivalent atom C10 not found in list of dummies<br>
Symmetry equivalent atom H1 not found in list of dummies<br>
Symmetry equivalent atom H3 not found in list of dummies<br>
Symmetry equivalent atom H5 not found in list of dummies<br>
Symmetry equivalent atom H7 not found in list of dummies<br>
Symmetry equivalent atom H2 not found in list of dummies<br>
Symmetry equivalent atom H4 not found in list of dummies<br>
Symmetry equivalent atom H6 not found in list of dummies<br>
Symmetry equivalent atom H8 not found in list of dummies<br>
? Error<br>
? Symmetry inconsistent with dummy atoms<br>
? The problem occurs in readum<br>
<br>
<br>
Do you have any suggestion? What should i do?<br>
<br>
regards<br>
Berkay</p>
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