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

[H. -J. Werner]

Dear Bastiaan,
this happens because you try rmp2 for a close-shell case.
rmp2 only works for open-shell cases, otherwise please use mp2.
In the next relase we will fix the program to allow also the 
command rmp2 for closed-shell!
Joachim Werner

On Mo, 24 Okt 2005, 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

-- 
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 4400
Fax.: (0049) 711 / 685 4442
e-mail: werner at theochem.uni-stuttgart.de