[molpro-user] eomccsd properties crashes - The problem occurs in writem

[Tatiana Korona]

Dear Daniel,

Presently the only option to calculate EOM-CCSD properties is to switch to one 
core.

Best wishes,

Tatiana

On Tue, 12 Sep 2017, Daniel Valente wrote:

> Hello everyone,
>     I am tryng to use molpro 2010 to get the first ten excited states of
> benzene, energies and properties (trans=1), but the calculation keeps
> crashing.  The output finishes with:
>
> Solve a set of linear equations for Lambda
> <Lambda|[e-T H eT,exc.] = -<0|[e-T H eT,exc.]
>
> Iteration   Residuum      time/iteration   time/total
>
> Records on file 5
>
> IREC   NAME  TYPE        OFFSET    LENGTH   IMPLEMENTATION   EXT   PREV
> PARENT  MPP_STATE
>   1    4000  FOP             0.    99013.         sf          0      0
> 0      0
>   2    4001  JOP         99013.  4689531.         sf          0      0
> 0      0
>   3    4002  3EXT      4788544.  1086059.         sf          0      0
> 0      0
>   4    7005  J(E)      5874603. 10916073.         sf          0      0
> 0      0
>   5    3600  NEPP     16790676.      222.         sf          0      0
> 0      0
>   6    7505           16790898. 10916073.         sf          0      0
> 0      0
>   7    6961           27706971.  7328661.         sf          0      0
> 0      0
>
>
> Record=    6961.5
> ? Error
> ? Tying to extend record in mpp_state=2
> ? The problem occurs in writem
>
> GLOBAL ERROR fehler on processor   0
>    0: fehler 1 (0x1).
>    0: In mpi_utils.c [MPIGA_Error]: now exiting...
>    1: fehler 1 (0x1).
>    1: In mpi_utils.c [MPIGA_Error]: now exiting...
>    2: fehler 1 (0x1).
>    2: In mpi_utils.c [MPIGA_Error]: now exiting...
> (end of file)
>
>    As input I used:
>
> ***, eomccsd.benz.singl.mol
> memory,200,m
> gprint,basis
> gprint,orbital
> geomtyp=xyz
> symmetry, nosym
> geometry={
> 12
>
> c       1.20736890982603        -0.69707530154879       0.00000000001616
> c       1.20736890984216        0.69707530583604        -0.00000000000717
> c       -0.00000000488460       1.39415005522067        0.00000000000539
> c       -1.20736890688566       0.69707530720454        -0.00000000000712
> c       -1.20736891331255       -0.69707529928244       0.00000000001929
> c       0.00000000731113        -1.39415006462926       -0.00000000002766
> h       2.14660605345179        -1.23934332581429       -0.00000000000281
> h       2.14660605404557        1.23934332428228        -0.00000000000159
> h       -0.00000000049855       2.47868767867776        0.00000000000199
> h       -2.14660605345181       1.23934332538109        -0.00000000000056
> h       -2.14660605424736       -1.23934332473670       -0.00000000000565
> h       -0.00000000119615       -2.47868768059086       0.00000000000974
> }
> gthresh,energy=1.d-7,orbital=1.d-7
> basis=def2-TZVP
> file,2,rhf
> file,8,eom
>
> {rhf,thrden=1.00d-08
> save,2100.2}
> {ccsd,thrden=1.00d-06,thrvar=1.00d-05
> core
> direct
> eom, -11.1, trans=1
> save,5555.8}
> put, xyz,  eomccsd.benz.singl.xyz;
> ---
>
>       Other tests:
> 1) I have tried using 400 and 800 in memory. The first resulted in the same
> error. In the second, the program simply stops after printing SCS-MP2 total
> energy;
> 2) with def2-TZVP (the basis in the input above), the calculation appears
> to be proceeding normally (job still running, didn't crash after whole day)
> if I ask for just energies (removing trans=1). Using def2SVP and asking for
> 10 excited states finished normally if I ask for just energies, but crashes
> as well with the same error if I ask for properties. Even if I ask for the
> properties of just one excited state (eom, -2.1, trans=1) the same error
> results.
>
>      Does anyone know what is wrong with my input file?
>      Best regards,
>      Daniel.
>

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, POLAND