Hi...
I try to test a simple calculation of Na+ and H2O interaction energy with c-dft and bsse correction.
But it keeps giving an error message in BSSE stage like "gridrtunc: no basis on ghost atom? 2".
I posted my input and corresponding output part.
1) What shoudl I chage or miss in my calculation?
2) What is the role of ghost atoms in BSSE?
thanks in advance.
>Input<
echo
start
scratch_dir ./scratch
permanent_dir ./scratch
- molecular system ##
charge 1
geometry noautoz
symmetry
Na 0. 0. 0.5
O 0. 0. 2.
H 0. 1. 3.
H 0. -1. 3.
end
- basis sets ##
basis SPHERICAL
Na library 3-21g
O library 3-21g
H library 3-21g
BqNa library Na 3-21g
BqO library O 3-21g
BqH library H 3-21g
end
- dft options ##
dft
xc b3lyp
convergence nolevelshifting
odft
mult 2
iterations 500
tolerances tight
cdft 1 1 charge 1.0 pop
decomp
end
driver
maxiter 200
end
task dft optimize
bsse
mon metal 1
charge 1
mon water 2 3 4
end
task dft optimize
>End of Input<
>Error in output<
NWChem DFT Module
-----------------
Caching 1-el integrals
------------------------------------------------------------------------
gridrtunc: no basis on ghost atom? 2
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
54: task dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the specified basis set
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
Last System Error Message from Task 0:: Inappropriate ioctl for device
0:0:gridrtunc: no basis on ghost atom?:: 2
(rank:0 hostname:rcc-pok-idg-2088.cloud9.ibm.com pid:6983):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
0: ARMCI aborting 0 (0).
0: ARMCI aborting 0 (0).
system error message: Invalid argument
atom 2
tag bqO
coord 0.000002 -0.004400 1.988395
charge 0.00000000000000
ic1 ic2 0 -1
=End of output
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