[molpro-user] MRCI and OPTG

[Kirk Peterson]

Dear Pawel,

I think there are two problems.  The first, which seems to cause your  
RHF error, is
that you save the SCF orbitals to 2100.1 rather than 2100.2.  The  
main problem,
however, is the use of two multi's with optg.  Even when it gets past  
that
problematic RHF step, only 1 multi is performed and then the CI has  
some problems
picking up the correct occupations and such.  I would recommend in  
this case to
use the startcmd option so that you can loop over your input  
correctly, i.e., substitute:

forces,numerical,startcmd=rhf
opt,startcmd=rhf

  for your optg command.  Now unfortunately I tested this and for  
some reason the
program refuses to pick up your nosym option.  So in the end the  
program again
crashes since the symmetry reverts back to D2h and all the  
occupations specified
are now wrong.  Well, I tried...

best wishes,

Kirk

On Feb 11, 2006, at 10:02 AM, Pawel Wielgus wrote:

> Dear MOLPRO Users,
>
> I have a very confusing problem with OPTG for MRCI. I was succesful  
> when
> doing these calculations for B2 and C2 dimers, but then I tried N2, O2
> and F2, and they crash in (for me) an unusual way:
>
> SCF ERROR: NO ORBITAL RECORD FOUND
>
> Each case is started correctly (SEWARD > RHF > MULTI > MULTI > CI),  
> then
> the OPTG code is switched on (bond is changed), then SEWARD another
> time, then RHF... and crash with the above error.
>
> Let me point this one more time: for carbon it's OK, I copied my input
> to the input for fluorine, only changed number of electrons, so it
> should be fine, right? The only 'technical' difference between  
> these two
> files is that for C I do MULTI once, and for F twice.
>
> Could you take a look on my attached input file? Can you see a  
> problem?
> (I also tried to delete all ORBITAL and NATORB specifications to let
> MOLPRO do it by default, but it was not very helpful...)
>
> Thank you for help in advance,
>
> Pawel Wielgus
>
> ***,F2 MRCI
> MEMORY,300,M;
>
> !FILE,1,/home/pwielgus/MOLPRO/.. ,NEW
>
> GPRINT,BASIS,ORBITAL,DISTANCE
>
> R=1.4193 ANG
> GEOMETRY={nosym;f1;f2,f1,R}
>
> BASIS=cc-pVDZ
>
> RHF
>   OCC,9
>   WF,18,1,0
>   SAVE,2100.1
>
> MULTI
>  OCC,10
>  CORE,0
>  CLOSED,4
>  NATORB,2140.2
>  WF,18,1,0
>  STATE,1
>
> MULTI
>  OCC,10
>  CORE,2
>  CLOSED,2
>  ORBITAL,2140.2
>  NATORB,2150.2
>  WF,18,1,0
>  STATE,1
>
> MRCI
>  OCC,10
>  CORE,0
>  CLOSED,2
>  ORBITAL,2150.2
>  NATORB,2160.2
>  WF,18,1,0
>  STATE,1
>  OPTG
> ---
>