I tried to run NWChem by make the input file like as sample input file in the web. When I make some example input file where there ae define basis set library, the output said "there is an eror in the specified basis set.
Here the input file:
start h2o
title "Water in 6-31g basis set"
geometry units au
O 0.00000000 0.00000000 0.00000000
H 0.00000000 1.43042809 -1.10715266
H 0.00000000 -1.43042809 -1.10715266
end
basis
H library 6-31g
O library 6-31g
end
task scf
and the output file said:
library name resolved from: .nwchemrc
library file name is: </opt/NWChem/data/libraries/>
Attempting to read a basis set from a non-existing file:
/opt/NWChem/data/libraries/6-31g
------------------------------------------------------------------------
bas_tag_lib: failed opening basis file 0
------------------------------------------------------------------------
input error at line 10: at end of line looking for character string
H library 6-31g
------------------------------------------------------------------------
current input line :
10: H library 6-31g
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the specified basis set
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html
For further details see manual section:
Last System Error Message from Task 0:: Permission denied
0:0:bas_tag_lib: failed opening basis file:: 0
(rank:0 hostname:localhost pid:21589):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
Anyone, pleas help me, what is the problem?