well, I finally got one input after reading through the user manual.
==================================================
echo
start molecule
title "CO2-N2O interaction, CCSD(T) calculation"
charge 0
geometry "CO2_N2O" units angstroms print xyz autosym
Bq 0.00000000 0.00000000 0.00000000
C 3.50000000 0.00000000 0.00000000
O 2.91897650 -1.00636222 0.00000000
O 4.08102350 1.00636222 0.00000000
O -4.05652900 -0.00000000 -0.96393650
N -3.46397900 -0.00000000 0.06239020
N -2.90032900 -0.00000000 1.03866064
end
basis sperical
C library aug-cc-pvtz
N library aug-cc-pvtz
O library aug-cc-pvtz
BqC library C aug-cc-pvtz
BqN library N aug-cc-pvtz
BqO library O aug-cc-pvtz
Bq s
0.9000 1.000000
Bq s
0.3000 1.000000
Bq s
0.1000 1.000000
Bq p
0.9000 1.000000
Bq p
0.3000 1.000000
Bq p
0.1000 1.000000
Bq d
0.6000 1.000000
Bq d
0.2000 1.000000
Bq f
0.3000 1.000000
end
bsse
mon oco 2 3 4
mon nno 5 6 7
end
SCF
singlet
rhf
end
tce
scf
ccsd(t)
freeze core
end
ecce_print test.out
scratch_dir /scratch/NWCHEM
task tce energy
==========================================
But it can not run as I got the error information as following:
Input BSSE Module - Counter Poise Approach
--------------------------------------------
geom_rtdb_load: not found or rtdb corrupt: geometry -> geometry
geom_rtdb_load: open geometies: 1
1 geom_rtdb_load: "geometry" -> "geometry"
geom_rtdb_load: geometries in last accessed data base: 1
CO2_N2O
------------------------------------------------------------------------
bsse_input: no geometry load form rtdb 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
44: bsse
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error related to the specified geometry
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.emsl.pnl.gov/docs/nwchem/nwchem.html
For further details see manual section:
0:0:bsse_input: no geometry load form rtdb:: 0
(rank:0 hostname:c27.cluster.spms.ntu.edu.sg pid:14116):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
So why the declaration in bsse does not work?
thanks,
Lu Yunpeng
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