[molpro-user] CASPT2 optimisation of excited states.

Andy May MayAJ1 at cardiff.ac.uk
Thu Dec 13 14:59:34 GMT 2012


Justyna,

I agree there is a problem with the first input you sent. When I run the 
job it also stops in the same place, but does at least report a floating 
point exception. I've made a bug report about the problem:

https://www.molpro.net/bugzilla/show_bug.cgi?id=3934

For the second input I didn't see any symmetry problems so far (still 
running), can you send the full output file for me to look at? You could 
always disable symmetry with:

symmetry,nosym

Best wishes,

Andy

On 06/12/12 11:40, Justyna Zurek wrote:
> Dear Andy,
>
> The job just stops after printing those lines. There is no log file also.
>
> Here's the full input for the first job:
>
>   ***,
>   memory,3000,m
>   gthresh,energy=1.d-12
>
>           !
>   basis=STO-3G
>      B1      =       1.40027854  ANGSTROM
>      B2      =       1.39368126  ANGSTROM
>      B3      =       1.40539766  ANGSTROM
>      B4      =       1.39488552  ANGSTROM
>      B5      =       1.39717163  ANGSTROM
>      B6      =       1.08955805  ANGSTROM
>      B7      =       1.09227322  ANGSTROM
>      B8      =       1.08964143  ANGSTROM
>      B9      =       1.08980133  ANGSTROM
>      B10     =       1.36761505  ANGSTROM
>      B11     =       0.96780829  ANGSTROM
>      B12     =       1.38139309  ANGSTROM
>      ROH     =       0.96422736  ANGSTROM
>      A1  =     119.86632499  DEGREE
>      A2      =     120.44330009  DEGREE
>      A3      =     119.49510981  DEGREE
>      A4      =     119.81180730  DEGREE
>      A5      =     120.50039216  DEGREE
>      A6      =     120.45939416  DEGREE
> A7      =     118.50683450  DEGREE
>      A8      =     120.15639899  DEGREE
>      A9      =     120.80797981  DEGREE
>      A10     =     108.37073530  DEGREE
>      A11     =     124.24881375  DEGREE
>      A12     =     110.02229578  DEGREE
>    D1      =       0.00000000  DEGREE
>      D2      =       0.00000000  DEGREE
>      D3      =       0.00000000  DEGREE
>      D4      =     180.00000000  DEGREE
>      D5      =     180.00000000  DEGREE
>      D6      =     180.00000000  DEGREE
>      D7      =     180.00000000  DEGREE
>      D8      =     180.00000000  DEGREE
>      D9      =       0.00000000  DEGREE
>      D10     =     180.00000000  DEGREE
>      D11     =       0.00000000  DEGREE
>   step=0.001
>   geometry={Angstrom
>    C
>    C                  1            B1
>    C                  2            B2    1            A1
>    C                  3    B3    2            A2    1            D1    0
>    C                  4            B4    3            A3    2
>   D2    0
>    C                  1            B5    2            A4    3
>   D3    0
>    H            1            B6    6            A5    5            D4  0
>    H                  2            B7    1            A6    6
>   D5    0
>    H                  5            B8    4            A7    3
>   D6    0
>    H                  6            B9    1  A8    2        D7    0
>    O                  4           B10    3            A9    2
>   D8    0
>    H                 11           B11    4           A10    3
>   D9    0
>    O                  3           B12    2   A11    1         D10    0
>    H                 13           ROH    3           A12    2
> D11    0
>   }
>
>   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
>
>
>
> I looked into a scratch file for this job and it gives me such information:
>
> mpirun has exited due to process rank 0 with PID 19374 on
> node compute-00-23.private.dns.zone exiting without calling "finalize".
> This may
> have caused other processes in the application to be
> terminated by signals sent by mpirun (as reported here).
>
>
> I'm not sure what that means though. I've used a lot of memory in this
> job despite the very small basis set because some people suggested that
> maybe my system is too big for such calculation and I don't put enough
> of memory but it didn't work either.
>
> After some other suggestions I've changed my input to the basis set I
> originally planned and following directives:
>
> basis=aug-cc-pVDZ
>
> {hf,
> occ,24,5
> wf,58,1,0}
>
> {casscf,
> occ,25,8
> closed,22,1
> natorb,,ci
> wf,58,1,0;state,2
> }
>
> {rs2c,root=2,shift=0.5,ignoreshift
> occ,25,8
> closed,22,1
> natorb,,ci
> state,2
> wf,58,1,0
> maxiter,10000,10000}
>
> optg,numerical;inactive,ROH
>
> ---
>
> But now I get symmetry error.
>
> The request for symmetry elements X, cannot be honoured
>   ? Error
>   ? Symmetry problem
>   ? The problem occurs in zmatrix.f:zmat_orient
>
> I've tried to change the geometry a bit but I still get the same error.
>
>
> Best regards,
>
> Justyna
>
>
>
>
> ------------------------------------------------------------------------
> *From:* Andy May <MayAJ1 at cardiff.ac.uk>
> *To:* Justyna Zurek <justynazurek at yahoo.com>
> *Cc:* "molpro-user at molpro.net" <molpro-user at molpro.net>
> *Sent:* Wednesday, December 5, 2012 12:51 PM
> *Subject:* Re: [molpro-user] CASPT2 optimisation of excited states.
>
> 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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>  > Molpro-user at molpro.net <mailto:Molpro-user at molpro.net>
>  > http://www.molpro.net/mailman/listinfo/molpro-user
>  >
>
>



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