[molpro-user] RHF not converged problem

[Grant Hill]

Hi Berkay,

Are you sure the correct ecp AND basis are being loaded for I? You could quickly check the number of electrons being reported by Molpro (should be 46 less than the total you would expect for the trimer).

HTH,

Grant


On 14 Apr 2014, at 09:38, sutay at itu.edu.tr wrote:

> 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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