[molpro-user] inconsistent state numbering

[William Chua]

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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