[molpro-user] inconsistent state numbering

[Yann P. Tambouret]

If I understood the problem correctly your problem correctly, it can be 
solved by using the 'root' array, made by Molpro. Once a CI calc is 
done, this variable is created and it holds the root number of the ith 
state (ordered by energy). So try something like

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!


!CI calc here
!transition moment calcs here

state1=root(1)+.1
state2=root(2)+.1

!ddr calc here
!everything the same, except:
mixing,state1,state2
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

You might need to use 'mixing,$state1,$state2''; I forget which is the 
right way.

Good luck.

-Yann

William Chua wrote:

>Dear All,
>	
>When I did
>
> ci;trans,savci+j,savci+j;
> dm,7000.2+j;
> ci;trans,savci+j,refci;
> dm,7100.2+j;
> ci;trans,savci+j,savci+1;
> dm,7200.2+j;
>
> ddr
> density,7000.2+j,7100.2+j
> orbital,3140.2+j,2140.2
> energy,eadia(1),eadia(2)
> mixing,1.1,2.1
>
>I got this error message
>
> Construct non-adiabatic coupling elements by finite
>difference method
>
> Orbitals at R from                   3141.2
>Type=DIABATIC (state averaged)  
> Orbitals at R+dR from                2140.2
>Type=NATURAL (state averaged)   
> 
> CENTER14 DISPLACED BY    -1.551178    0.421122  
>-0.915569
> 
>
> Delta R                          1.84980134
>
> Transition density (R|R) from        7001.2 for
>states 1.1 - 1.1
> Transition density (R|R+DR) from     7101.2 for
>states 1.1 - 1.1
>
> ?REQUESTED DENSITY NOT FOUND IN RECORD    7001.2 FOR
>STATE=201.1 TYPE(S)=TRANSITION
>
> THE RECORD CONTAINS THE FOLLOWING MRCI DATA:
> DENSITY/TRANSITION  SET= 1  STATE=101.1  MS2=0 
>NELEC=  6
> DENSITY/TRANSITION  SET= 2  STATE=104.1  MS2=0 
>NELEC=  6
> DENSITY/TRANSITION  SET= 3  STATE=401.1  MS2=0 
>NELEC=  6
> DENSITY/TRANSITION  SET= 4  STATE=404.1  MS2=0 
>NELEC=  6
>
> ERROR EXIT
> CURRENT STACK:      MAIN
>
>because the state numbering in REFCI is 1.1, 2.1 but
>it's 1.1, 4.1 in SAVCI+j. At first I requested for
>default NSTATI (=NSTATE=2) but the CI calculation
>failed and at least NSTATI=4 is needed.
>
>Will anybody please suggest a way out?
>
>Thanks.
>
>Chua
>
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