yes of course:
here is the input file
start test
scratch_dir .
permanent_dir .
memory 30 mb
echo
title "test"
geometry
n 0 0 0
n 0 0 1.08
end
basis
n library cc-pvdz
end
task scf
and there comes the last part of the output i'm getting
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
n cc-pvdz 6 15 3s2p1d
Symmetry analysis of basis
--------------------------
a1g 7
a1u 0
a2g 0
a2u 7
b1g 1
b1u 1
b2g 1
b2u 1
eg 6
eu 6
Forming initial guess at 1.3s
Superposition of Atomic Density Guess
-------------------------------------
------------------------------------------------------------------------
guess_dens: ma_push failed 2813500
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
2013-11-05 14:43:14.992 (WARN ) [0x40000f78bd0] :608172:ibm.runjob.client.Job: terminated by signal 6
2013-11-05 14:43:14.992 (WARN ) [0x40000f78bd0] :608172:ibm.runjob.client.Job: abnormal termination by signal 6 from rank 0
this is still puzzling me, havent figured it out yet... probably it's something really simple i don't see
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