[molpro-user] RHF not converged problem

[Andy May]

Berkay,

Instead of just:

orbital,ignore_error

can you instead set the value to 1:

orbital,ignore_error=1

to see if this helps?

Best wishes,

Andy

On 14/04/14 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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