[molpro-user] Error for analytical RS2 gradients with a restricted active space

[Werner Győrffy]

Dear Mark,

Unfortunately, RASPT2 analytical gradients are not available in Molpro. 
Only numerical gradients can be used.

Regards,

Werner.

On 02.06.2017 19:23, Pfeifle, Mark Claudius Gerhard wrote:
> Hi,
> 
> I am trying to use RASPT2 for direct dynamics calculations, therefore 
> analytical gradients would be very useful. I did a gradient test 
> calculation, resulting in the following error message (see input below):
> 
> nci (cpmcscf)=                   490    nci(rs2)=                   187
> 
> ? Error
> 
> ? wrong nci
> 
> ? The problem occurs in rs2grad_load
> 
> I should also mention that I’m using a level shift. This error happens 
> after the RS2 energy has been calculated and the CP-CASPT2 equations 
> have been solved. It appears to me that another call to the MULTI 
> program is made, where the configuration restrictions are not passed 
> correctly. 187 is the no. of CSFs in the RASSCF reference, while 490 is 
> the corresponding no. for the full CASSCF(8e7o) wavefunction. Are 
> analytical gradients only available for CASSCF references, not for 
> general MCSCF?
> 
> I tried both versions 2012.1 and 2015.1 without success. Any thoughts or 
> suggestions on this issue?
> 
> Thanks,
> 
> Mark
> 
> The following is my input file:
> 
> ***,gradient_test_raspt2
> 
> file,2,record2,new
> 
> memory,800,M
> 
> angstrom
> 
> geomtyp=xyz
> 
> geometry={
> 
>             9
> 
>             m05
> 
>              C                  0.09401600    0.77190600   -0.18413000
> 
>              C                 -1.14074500   -0.45052700    0.27666600
> 
>              H                  0.11432900    0.74310700   -1.26932600
> 
>              H                 -0.20211800    1.70842000    0.27790800
> 
>              H                 -0.65384200   -1.29464400   -0.24692500
> 
>              H                 -1.04027900   -0.49614400    1.37312500
> 
>              O                  1.27204600    0.35159800    0.39429100
> 
>              O                  1.87822000   -0.61969200   -0.26472400
> 
>              O                 -2.25269500   -0.01465300   -0.20748500
> 
>             }
> 
> basis=sto-3g
> 
> {mcscf
> 
> closed,16
> 
> occ,   23
> 
> wf,40,1,0
> 
> }
> 
> put,molden,sto3g.molden
> 
> basis=cc-pVDZ
> 
> {mcscf
> 
> rotate,14.1,18.1,0.
> 
> rotate,23.1,24.1,0.
> 
> closed,16
> 
> occ,   23
> 
> wf,40,1,0
> 
> restrict,4,6,17.1,18.1,19.1
> 
> restrict,0,2,22.1,23.1
> 
> }
> 
> put,molden,ccpvdz.molden
> 
> {rs2,shift=0.20
> 
> closed,16
> 
> occ,   23
> 
> wf,40,1,0
> 
> restrict,4,6,17.1,18.1,19.1
> 
> restrict,0,2,22.1,23.1
> 
> maxiter,200,200}
> 
> force
> 
> ---
> 
> ----------------------------------------------------
> 
> Dr. Mark Pfeifle
> 
> Chemical Sciences & Engineering Division – Fundamental Interactions
> Argonne National Laboratory
> 9700 S Cass Ave
> Lemont, IL, 60439 _
> _mpfeifle at anl.gov <mailto:mpfeifle at anl.gov>
> +1 (630) 252-3717
> 
> 
> 
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