[molpro-user] Error message for rmp2 calculation for N4 complex

[Kirk Peterson]

I've also had this problem, but generally only when I have a multi  
step in between the rhf and rmp2 calculation.  This
problem occurs for both 2002.6 and 2002.9.

-Kirk

On Oct 24, 2005, at 9:39 AM, Bastiaan J. Braams wrote:

> Dear Molpro User,
>
> What is this error message?  Anything that I can do about it?
>
>   ?ERROR IN READ_DUMP: DENSITY SET= 2 NOT FOUND IN RECORD    2100.2
>
>   THE RECORD CONTAINS THE FOLLOWING RHF DATA:
>   ORBITALS/CANONICAL          SET= 1  STATE=  1.1  MS2=0  NELEC= 28
>   EIG/CANONICAL               SET= 1  STATE=  1.1  MS2=0  NELEC= 28
>   DENSITY/CHARGE              SET= 1  STATE=  1.1  MS2=0  NELEC= 28
>   FOCK/TOTAL                  SET= 1  STATE=  1.1  MS2=0  NELEC= 28
>   FOCK/OPEN                   SET= 2  STATE=  1.1  MS2=0  NELEC= 28
>   GROUP/RHF                   SET= 1  STATE=  1.1  MS2=0  NELEC= 28
>   OCC/RHF                     SET= 1  STATE=  1.1  MS2=0  NELEC= 28
>
>   ERROR EXIT
>   CURRENT STACK:      CIPRO  MAIN
>
> The calculation is for the N4 complex using the rmp2 method; for
> the purpose of this demonstration on only the vdz basis.
>
>   ***,TEST
>   memory,84,m
>   geomtyp=xyz
>   geometry
>   nosym
>    4
>     null
>    N     -0.01569661   0.43410616  -1.53153823
>    N     -0.55420863  -0.11824522   1.55822937
>    N      0.01555627  -0.00550399  -0.61845853
>    N      0.03193520  -0.02081779   0.61623443
>   end
>   basis=vdz
>   rhf;wf,charge=0,spin=0
>   rmp2
>   ---
>
> Bas Braams
> --
> Bastiaan J. Braams
> braams at mathcs.emory.edu
> Emory University, Atlanta, GA
>