[molpro-user] Regarding CASSCF and MRCI calculation
Rameswar Bhattacharjee
rameswarb22 at gmail.com
Sat Jun 7 13:41:55 BST 2014
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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