[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
> >
> >
> >
> >
> >
> >
> >
> > _______________________________________________
> > Molpro-user mailing list
> > Molpro-user at molpro.net <mailto:Molpro-user at molpro.net>
> > http://www.molpro.net/mailman/listinfo/molpro-user
> >
>
>
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