[molpro-user] GENERAL BASIS CONTRACTION NOT IMPLEMENTED IN CADPAC GRADIENTS

[Kirk Peterson]

For these types of optimizations the older Cadpac derivative program is used, which unfortunately only supports segmented contracted
basis sets.  For your case the trivial fix is to just use the basis set uncontracted.  Otherwise I would recommend using a good segmented
basis set such as the Turbomole tzvpp sets (also in Molpro).

regards,

Kirk

On Apr 11, 2011, at 2:49 AM, gaosm09 wrote:

> dear molpro-user
> I met some trouble when I use cc-pvtz basis in conical calculations. below is my input and output massages. why this happen?
> ---------
> input
>  ***,LiH2
>  
>  basis=vdz
>  
>  set,zsymel='nosym'
>  geometry={
>            Li;
>            H1,Li,r;
>            H2,Li,r,H1,theta}
>  
>  r=3.7
>  theta=160
>  
>  {hf;wf,4,1,0}
>  
>  {multi;
>   occ,7;
>   wf,4,1,0;                                                                      !singlet state
>   wf,4,1,2;                                                                      !triplet state
>   CPMCSCF,GRAD,1.1,spin=0,accu=1.0d-7,record=5101.1                              !cpmcscf for gradient of singlet state
>   CPMCSCF,GRAD,1.1,spin=1,accu=1.0d-7,record=5100.1                              !cpmcscf for gradient of triplet state
>  }
>  
>  {Force
>   SAMC,5101.1                                                                    !state averaged gradient for singlet state
>   CONICAL,6100.1,NODC}                                                           !save information for OPTCONICAL
>  
>  {Force
>   SAMC,5100.1                                                                    !state averaged gradient for triplet state
>   CONICAL,6100.1,NODC}                                                           !save information for OPTCONICAL
>  
>  optg,startcmd=multi,gradient=1.d-6
>  
> ==========================================
>  **********************************************************************************************************************************
>  
> 1PROGRAM * FORCE (Gradient of the energy)
>  
>  SA-MCSCF information from    5101.1
>  Orbitals from record         2140.2
>  
>  Number of closed-shell orbitals:  1 (  1 )
>  Number of active orbitals:        6 (  6 )
>  Number of occupied orbitals:      7 (  7 )
>  
>  Number of electrons= 4     Singlet     Space symmetry=1      Wavefunction type: SA-MCSCF
>  
> 
>  GENERAL BASIS CONTRACTION NOT IMPLEMENTED IN CADPAC GRADIENTS
>  
>  Please try with segmented basis set
>                                      
>  
>  
>  
> 2011-04-11
> gaosm09
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