NWCHEM BASIS LIBRARY not defined in bin/nwdef.csh


  • Guest -
8:56:41 AM PDT - Thu, Sep 30th 2010 
echo "setenv NWCHEM_BASIS_LIBRARY ${path_to_nwchem}/usr.local.lib.nwchem/library/" >> ${path_to_nwchem}/bin/nwdef.csh
in etc/gen_default.nwchemrc from nwchem-6.0-binary-redhat-5-5-gcc-4-1-2.tar.bz2

Just Got Here
1:47:14 PM PDT - Tue, Oct 5th 2010
gen_default.nwchemrc fix checked in
A fix adding the specification of the NWCHEM_BASIS_LIBRARY environment variable has been checked in. This fix is identical to copying the line posted in the original message into the gen_default.nwchem script. This fix will become available when the code on the download page gets updated.

  • Guest -
8:19:14 PM PST - Wed, Nov 10th 2010
There is an error in the specified basis set
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?

Forum Vet
4:03:26 PM PST - Thu, Nov 11th 2010
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

  • Guest -
9:01:43 PM PDT - Thu, Sep 15th 2011
Are you using Ubuntu?

I think this is the permissions error I was running into. Try executing as sudo.


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