Hi,
I'm trying to calculate `direct_mp2` for 2 monomers. Using the following code so far. But for even number of electrons it crashes. The directive I've been using:
start dimer
geometry units angstrom
#symmetry c1
N 13.356 -4.360 16.307;H 12.631 -4.575 16.716;N 11.384 -5.455 18.225;C 10.267 -4.749 18.620
end
basis "ao basis"
N library 6-311+g*
H library 6-311+g*
O library 6-311+g*
C library 6-311+g*
bqN library N 6-311+g*
bqH library H 6-311+g*
bqO library O 6-311+g*
bqC library C 6-311+g*
end
mp2
freeze atomic
end
bsse
mon first 1 2
mon second 3 4
end
task direct_mp2 energy
But it gives me following error message:
monomer first : 1 2
monomer second : 3 4
BSSE Energy Correction
----------------------
------------------------------------------------------------------------
scf: no. of closed-shell electrons is not even! 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
31: task direct_mp2 energy
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
0:0:scf: no. of closed-shell electrons is not even!:: -1
(rank:0 hostname:cn0090 pid:22553):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 0:: Illegal seek
--------------------------------------------------------------------------
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.
--------------------------------------------------------------------------
Little suggestions regarding that would be highly appreciated.
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