[molpro-user] CASPT2 optimisation of excited states.

[Andy May]

Justyna,

Does the job terminate in a normal way with a summary of resources used, 
or really just stop on after printing those lines? If you can send a 
complete input file then this will at least easily allow someone to see 
if the behaviour is reproducible.

Best wishes,

Andy

On 29/11/12 13:42, Justyna Zurek wrote:
> Hi,
>
> I'm trying to optimise geometry of my system on the first excited state
> PES. I'm using RS2 option for it. I tried two possibilities, one found
> in Molpro manual and the other on the mailing list. However none of them
> are working for me.
>
> Here is my first input (as in molpro manual):
>
> hf;accu,12
>
> {multi,
> occ,25,8
> closed,22,1
> natorb,,ci
> wf,58,1,0;state,2
> }
>
> rs2,mix=2,root=2,shift=0.5
> wf,58,1,0
> state,2
> optg,gradient=1.d-5
>
> ---
>
> which didn't work, however there was no error msg in the output of the
> job, it just stopped after printing this:
>
> Weight factors for SA-density in H0:    0.500000  0.500000
>
>   FIMAX=  0.13D+00  FXMAX=  0.40D-09  DIAG=  F  F  NOREF=1  NOINT=0  IHPPD=2
>
>   Nuclear energy:                     350.06347029
>   Core energy:                       -477.43127700
>   Zeroth-order valence energy:        -27.22213055    -26.74158959
>   Zeroth-order total energy:         -154.58993726 -154.10939630
>   First-order energy:                -221.10951433   -221.39773959
>
>   Using uncontracted singles
>
>   Diagonal Coupling coefficients finished.
> Storage:10600649 words, CPU-Time:      0.56 seconds.
>   Energy denominators for pairs finished in 0 passes.
>   Storage:10170642 words, CPU-time:      0.00 seconds.
>
>
> Here's the second input I've tried after looking into the mailing list:
>
>   basis=STO-3G
>
>   {hf,
>   occ,24,5
>   wf,58,1,0}
>
>   {optg,gradient=1.d-5,procedure=runrs2}
>   runrs2={
>    {casscf
>    occ,25,8
>    closed,22,1
>    wf,58,1,0;state,2}
>    {rs2;state,1,2;option,nstati=2}
>   }
>
>
> This doesn't work either. For some reason the job stops after printing this:
>
> Reference wavefunction optimized for reference space (refopt=1)
>
>   State     Reference Energy
>     2        -375.50713588
>     1        -375.69945158
>
>   Number of blocks in overlap matrix:     4   Smallest eigenvalue:  0.48D-02
>   Number of N-2 electron functions:     625
>   Number of N-1 electron functions: 4636170
>
>   Number of internal configurations:               774334
>   Number of singly external configurations:      30052386
>   Number of doubly external configurations:         29991
>   Total number of contracted configurations:     30856711
>   Total number of uncontracted configurations:  471841242
>
> Again no error msg so I have no idea what is wrong with it.
>
> Can anyone help? Thanks a lot.
>
> Regards,
>
> Justyna Żurek
>
>
>
>
>
>
>
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