NWCHEM BASIS LIBRARY not defined in bin/nwdef.csh


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Forum Vet
Quote: Nov 11th 3:19 am
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?


Can you do an "ls" on "/opt/NWChem/data/libraries/". There should be a large list of libraries including the 6-31g.

Bert