Hi,
I am having problem to run a TCE calculation of water, this is the input:
start t1
geometry
H 7.638706 6.648630 7.861645
O 7.150786 5.921200 8.249405
H 6.930507 6.230171 9.128950
end
basis spherical
* library aug-cc-pVQZ
end
scf
singlet
rhf
thresh 1.0e-10
tol2e 1.0e-10
end
tce
scf
cc2
thresh 1.0e-8
io ga
tilesize 15
maxiter 100
nroots 20
lshift 0.4
freeze virtual 30
end
set tce:thresheom 1.0d-4
set tce:threshl 1.0d-2
task tce energy
task SCF
and this is the error:
NWChem Input Module
-------------------
------------------------------------------------------------------------
geom_input: <tag> <x> <y> <z> [charge <q>] [mass <m>] [nuc[leus] point|pt|finite|fi] 1
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
7: H 7.638706 6.648630 7.861645
------------------------------------------------------------------------
------------------------------------------------------------------------
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:geom_input: <tag> <x> <y> <z> [charge <q>] [mass <m>] [nuc[leus] point|pt|finite|fi]: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
Thank you
Pablo
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