[molpro-user] Defining the Wavefunction/running triplet state energy calcs

[Alan Chien]

Hey guys. A bit of an update. I think i figured out the symmetry thing by
talking to someone who knew a bit about that topic.

So my revised output, where I'm fully specifying the symmetry of the wave
function for completeness' sake is shown below. However, I still get errors
after the SCF portion. And I used print,orbitals so i could explicitly get
the symmetry of my MOs of the closed shell ethylene molecule (in a previous
calculation), so I would know what the symmetry of the triplet state should
be.

It still doesn't work! giving an error message in stdout shown below. The
last couple lines of the output are also shown. Now I'm starting to think
that I have to play around with occ,closed,core settings since its
"ambiguous" as to which of the virtual orbitals the excited electron would
be in since they are all of the same symmetry (Ag)?

As always, any input would be helpful. Sorry for the long read.
~Alan Chien

-------------------------------------------
*Molpro input*
-------------------------------------------
***,Ethylene Test
 geometry={
 C       -2.0293377388      1.5831581629      0.0000000000
 C       -0.6979276316      1.6261615210     -0.0000000000
 H       -2.5974389181      2.2373976708      0.6547741027
 H       -2.5540361699      0.8936222030     -0.6547741027
 H       -0.1732292005      2.3156974809      0.6547741027
 H       -0.1298264523      0.9719220131     -0.6547741027
 }
 gprint,orbital
 basis=VTZ
 {hf;wf,nelec=16,symmetry=1,spin=2}
 {rmp2;core}
-------------------------------------------



-------------------------------------------
*Stdout error*
-------------------------------------------
Received signal 11 Segmentation violation
0:0:fehler:: 1
(rank:0 hostname:hst1 pid:13520):ARMCI DASSERT fail.
src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 0:: Inappropriate ioctl for device
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 4 DUP FROM
0
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun has exited due to process rank 0 with PID 13520 on
node node1 exiting without calling "finalize". This may
have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
--------------------------------------------------------------------------



-------------------------------------------
*Last few lines of output* - I'm confused as to why it says its trying
to access UHF info even though earlier it says ROHF was run. I assume it's
just a textual bug.
-------------------------------------------
1PROGRAM * RMP2 (Restricted open-shell)     Authors: U. Schumann, H.-J.
Werner, 2001


 Convergence thresholds:  THRVAR = 1.00D-08  THRDEN = 1.00D-06

 Number of core orbitals:           2 (   2 )
 Number of closed-shell orbitals:   5 (   5 )
 Number of active  orbitals:        2 (   2 )
 Number of external orbitals:     107 ( 107 )

 Reading UHF information from record   2100.2

 GLOBAL ERROR fehler on processor   0
-------------------------------------------


On Wed, Jan 22, 2014 at 3:12 PM, Alan Chien <alandc at umich.edu> wrote:

> Hello again, still testing Molpro with ethylene test cases, and I've been
> spending some time trying to calculate triplet state energies w/ MP2.
>
> The problem is that I keep running into seg faults at the start of the
> RMP2 calc. I think it has something to do with how I define the wave
> function, but as I never had to do that in qchem, I'm sort of at a loss. In
> particular, I am quite confused about the symmetry option of the WF card.
> I'm not sure if I need it or not for calculating the triplet state energy.
> ANd if I do need it, I'm really not quite sure what number would correspond
> to the ground triplet state of ethylene.
>
> Below is my mol pro input and the analogous qchem input.
>
> Any help is appreciated,
> ALan Chien
>
> -------------------------------------------
> Molpro input
> -------------------------------------------
> ***, Ethylene Test
> geometry={
> C       -2.0293377388      1.5831581629      0.0000000000
> C       -0.6979276316      1.6261615210     -0.0000000000
> H       -2.5974389181      2.2373976708      0.6547741027
> H       -2.5540361699      0.8936222030     -0.6547741027
> H       -0.1732292005      2.3156974809      0.6547741027
> H       -0.1298264523      0.9719220131     -0.6547741027
> }
> basis=VTZ
> {hf;wf,spin=2}
> {rmp2;core}     !core so that core electrons are correlated so I can check
> energies with below qchem input, which automatically correlates core
> electrons
> -------------------------------------------
>
>
> -------------------------------------------
> Qchem input
> -------------------------------------------
> $molecule
> 0 3
> C       -2.0293377388      1.5831581629      0.0000000000
> C       -0.6979276316      1.6261615210     -0.0000000000
> H       -2.5974389181      2.2373976708      0.6547741027
> H       -2.5540361699      0.8936222030     -0.6547741027
> H       -0.1732292005      2.3156974809      0.6547741027
> H       -0.1298264523      0.9719220131     -0.6547741027
> $end
>
> $rem
> Exchange HF
> Correlation MP2
>
> basis cc-pvtz
>
> symmetry false
> sym_ignore true
> unrestricted false
>
> jobtype sp
>
> $end
> -------------------------------------------
>
>
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