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

[Daniel Valente]

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.
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