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<p>Hi dear Molpro users,<br>
<br>
i am trying to perform an mp2 interaction energy computation by using the input -that i express at the end of the mail- but it gives the following error:<br>
<br>
?Error: RHF not converged. This error exit can be avoided using the IGNORE_ERROR option on the ORBITAL directive<br>
<br>
<br>
my input:<br>
<br>
<br>
***, interaction <br>
memory,600,m<br>
<br>
B1=1.38682026<br>
B2=1.41289357<br>
.......................<br>
.......................<br>
.......................<br>
(this part goes on with such internal coordinate parameters)<br>
<br>
<br>
geometry={ <br>
C1 <br>
C2 1 B1<br>
C3 2 B2 1 A1<br>
C4 1 B3 2 A2 3 D1<br>
...........................<br>
...........................<br>
...........................<br>
} <br>
<br>
<br>
basis={ <br>
H=vdz ! Use basis vdz for H <br>
C=vdz<br>
O=vdz ! Use basis avdz for O <br>
I=ecp46mwb ! Use basis ecp46mwb_vdz for I <br>
} <br>
<br>
<br>
! ---trimer --- <br>
<br>
hf <br>
orbital,ignore_error <br>
mp2 <br>
eper1=EMP2 <br>
e_trim_scs=EMP2_SCS <br>
<br>
<br>
! --- monomerA-CP --- <br>
<br>
dummy,c1,c2,c3,c4,c5,c6,c7,c8,c9,c10,c11,c12,c13,c14,c15,c16,c17,c18,c19<br>
dummy,h1,h2,h3,h4,h5,h6,h7,h8,h9,h10,h11,h12 dummy,o1,o2<br>
hf<br>
orbital,ignore_error<br>
mp2<br>
eper2=EMP2<br>
e_mon1_scs=EMP2_SCS <br>
<br>
<br>
! --- monomerB-CP ---<br>
dummy,i1,i2<br>
hf<br>
orbital,ignore_error<br>
mp2<br>
eper3=EMP2<br>
e_mon2_SCS=EMP2_SCS<br>
<br>
<br>
! --- monomerC-CP --- <br>
dummy,c20,c21,c22,c23,c24,c25,c26,c27,c28,c29,c30,c31,c32,c33,c34,c35,c36,c37,c38 <br>
dummy,h13,h14,h15,h16,h17,h18,h19,h20,h21,h22,h23,h24 dummy,o3,o4 <br>
hf <br>
orbital,ignore_error <br>
mp2 <br>
eper4=EMP2 <br>
e_mon3_scs=EMP2_SCS <br>
e0=(eper1-eper2-eper3-eper4)*627.5098 escs=(e_trim_scs-e_mon1_scs-e_mon2_scs-e_mon3_scs)*627.5098<br>
<br>
<br>
<br>
<br>
it gives the error in the trimer calculation step -at the first RHF- although i use the "orbital,ignore_error" opttion in the directive.<br>
<br>
<br>
i need your help.<br>
<br>
kind regards<br>
Berkay<br>
<br>
<br></p>
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