[molpro-user] Error in DF-LUCCSD(T)-F12 calculation

[Cheng Fang]

Hi all,

I was applying DF-LUCCSD(T)-F12 to calculation the energy of an open-shell
species. The keywords I used are shown below:

set,charge=1
set,spin=0
basis
default=def2-SVP
end

DF-hf
DF-LUCCSD(T)-F12,ansatz=3*A(Fix,NoX)

However, the job failed after calculating LUCCSD-F12a energy with the error
message

 " GLOBAL ERROR fehler on processor   0

0:fehler:Received an Error in Communication
application called MPI_Abort(comm=0x84000000, 1) - process 0
[unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=1
:
system msg for write_line failure : Bad file descriptor"

Would you mind help me figure it out?

Thanks,
Cheng


-----------------------------------------------------------------------------------------------
Cheng Fang, BS, MS

A&S Graduate Fellow in Computational Modeling & Simulation Program
Center for Simulation and Modeling, University of Pittsburgh
234 Eberly Hall, Pittsburgh, PA15260, USA
Email: chf42 at pitt.edu
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