[molpro-user] RHF not converged problem

[sutay at itu.edu.tr]

Hi dear Molpro users,

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:

 ?Error: RHF not converged. This error exit can be avoided using the
IGNORE_ERROR option on the ORBITAL directive

my input:

  ***, interaction  
  memory,600,m
  
  B1=1.38682026
  B2=1.41289357
  .......................
  .......................
  .......................
  (this part goes on with such internal coordinate parameters)

  geometry={ 
C1 
C2                  1              B1
C3                  2             
B2        1              A1
C4                  1             
B3        2              A2   
3              D1
 ...........................
 ...........................
 ...........................
  } 

basis={ 
H=vdz                                                                         
! Use basis vdz for H 
C=vdz
O=vdz                                                                        
! Use basis avdz for O 
I=ecp46mwb                                                                    
! Use basis ecp46mwb_vdz for I 
}                                                                               

! ---trimer --- 

hf 
orbital,ignore_error 
mp2 
eper1=EMP2 
e_trim_scs=EMP2_SCS   
                   

! --- monomerA-CP  --- 

dummy,c1,c2,c3,c4,c5,c6,c7,c8,c9,c10,c11,c12,c13,c14,c15,c16,c17,c18,c19
dummy,h1,h2,h3,h4,h5,h6,h7,h8,h9,h10,h11,h12  dummy,o1,o2
hf
orbital,ignore_error
mp2
eper2=EMP2
e_mon1_scs=EMP2_SCS  
                                                                             

! --- monomerB-CP  ---
 dummy,i1,i2
 hf
 orbital,ignore_error
 mp2
 eper3=EMP2
 e_mon2_SCS=EMP2_SCS

! --- monomerC-CP  --- 
dummy,c20,c21,c22,c23,c24,c25,c26,c27,c28,c29,c30,c31,c32,c33,c34,c35,c36,c37,c38 
dummy,h13,h14,h15,h16,h17,h18,h19,h20,h21,h22,h23,h24  dummy,o3,o4 
hf 
orbital,ignore_error 
mp2 
eper4=EMP2 
e_mon3_scs=EMP2_SCS 
e0=(eper1-eper2-eper3-eper4)*627.5098 
escs=(e_trim_scs-e_mon1_scs-e_mon2_scs-e_mon3_scs)*627.5098

it gives the error in the trimer calculation step  -at the first RHF-  
although i use the "orbital,ignore_error"  opttion in the directive.

i need your help.

kind regards
Berkay
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