[molpro-user] Regarding CASSCF and MRCI calculation

[Rameswar Bhattacharjee]

sorry I mistakenly given the wrong input.the correct input is following

***********************************
***,c4h4                   !A titleu
symmetry,x,y,z
geomtyp=xyz
geometry={
8           ! number of atoms
This is an example of geometry input for c4h4 with an XYZ file
 C                  0.00000000    0.00000000    1.17016200
 C                  0.00000000    1.09120200    0.00000000
 C                  0.00000000    0.00000000   -1.17016200
 C                  0.00000000   -1.09120200    0.00000000
 H                  0.00000000    0.00000000   -2.24015600
 H                  0.00000000   -2.16119600    0.00000000
 H                  0.00000000    0.00000000    2.24015600
 H                  0.00000000    2.16119600    0.00000000
}
basis=vtz
casscf
mrci                      !do mrci calculation
emrci_q=energd0(1)
********************************************

Sorry for the mistake.


On Sat, Jun 7, 2014 at 6:10 PM, Rameswar Bhattacharjee <
rameswarb22 at gmail.com> wrote:

> Dear all,
> I am a new user of molpro.I want to calculate electronic configuration of
> some low energy excited states.From the manual I understood that I need to
> do casscf with mrci+q.So I made a input like following
> ******************************************************************
> ***,c4h4                   !A titleu
> symmetry,x,y,z
> geomtyp=xyz
> geometry={
> 8           ! number of atoms
> This is an example of geometry input for c4h4 with an XYZ file
>  C                  0.00000000    0.00000000    1.17016200
>  C                  0.00000000    1.09120200    0.00000000
>  C                  0.00000000    0.00000000   -1.17016200
>  C                  0.00000000   -1.09120200    0.00000000
>  H                  0.00000000    0.00000000   -2.24015600
>  H                  0.00000000   -2.16119600    0.00000000
>  H                  0.00000000    0.00000000    2.24015600
>  H                  0.00000000    2.16119600    0.00000000
> }
> basis=6-31+g                 !use VTZ basis
> hf
> mrci                      !do mrci calculation
> emrci_q=energd0(1)
> ************************************************************
> But  I am getting an error termination like
>
> *************************************************************
>  Number of closed-shell orbitals:   4 (   2   0   1   0   1   0   0   0 )
>  Number of active  orbitals:       20 (   6   2   4   1   4   1   2   0 )
>  Number of external orbitals:      52 (  12   6   9   4   9   4   6   2 )
>
>  State symmetry 1
>
>  Number of electrons:    20    Spin symmetry=Singlet   Space symmetry=0
>  Number of states:        1
>  Number of CSFs:          0   (3726839008 determinants, 34134779536
> intermediate states)
>
>  ?STATE SYMMETRY NOT POSSIBLE: 0
>
> ********************************************************************************
>
> It will be my great pleasure if anybody suggest me how to calculate
> electronic configuration of some low lying electronic states.Any suggestion
> will be highly appreciated.
>
> Best Regards
> Rameswar Bhattacharjee
>
> *********************************************************************
> Rameswar Bhattacharjee
> Junior Research Fellow
> Dept. of Spectroscopy
> Indian Association for the Cultivation of Science
> Jadavpur, Kolkata-32
> *********************************************************************
>
> --
> *Rameswar Bhattacharjee*
>



-- 
*Rameswar Bhattacharjee*
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