Geometry keyword
Just Got Here
11:56:53 AM PDT - Thu, Jul 12th 2018
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


I check the geometry and it correctly shows the water molecule. Could please help figure out the problem.

Thank you
Pablo


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