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

[Hans-Joachim Werner]

Dear Daniel,
Sorry for the problem. We need to test if this has already been fixed in the current Molpro version. 
For the time being, please don’t use mpp if this problem happens.
Best regards
Joachim

---
Prof. Dr. Hans-Joachim Werner
Institut für Theoretische Chemie
Universität Stuttgart
Pfaffenwaldring 55
70569 Stuttgart, Germany
e-mail: werner at theochem.uni-stuttgart.de




> Am 12.09.2017 um 14:58 schrieb Daniel Valente <danielcastrovalente at gmail.com>:
> 
> 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.
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user