problem using def2-sv(p) basis

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Clicked A Few Times
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Posts 31
Hi Nwchem developers,

I'm getting a error saying:

bas_tag_lib: failed to locate o_def2-sv(p) in file /tools/cluster/system/pkg/nwchem/nwchem-6.3-src.2013-05-28/src/basis/libraries/
------------------------------------------------------------------------
bas_tag_lib: no such basis available 0
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation



Hope someone can help me with this issue.

Thanks

Clicked A Few Times
Threads 15
Posts 31
Input file:

start 1ee2s_bp86_def2_sv_p_sp

geometry units angstrom
"82 atoms"
end

basis
O library Def2-SV(P)
H library Def2-SV(P)
C library Def2-SV(P)
P library Def2-SV(P)
Rh library "Stuttgart RSC ECP"
end

ecp
Rh library "Stuttgart RSC ECP"
end

dft
xc becke88 perdew86
iterations 5000
grid nodisk
end

driver
maxiter 6000
end

task dft energy

Forum Vet
Threads 10
Posts 1632
There are two problems in the basis set definition of your input file
1) The NWChem built-in basis library does not contain the Def2-SV(P) basis, but only the Def2-SVP one. If you need
to use the Def2-SV(P) basis, you have the option to go the EMSL basis set exchange https://bse.pnl.gov/bse/portal and get the basis set definition from there

2) The "Stuttgart RSC ECP" family of ECP/basis sets does not have any entry for Rh, while the related "Stuttgart RSC 1997 ECP" does.

Here is an input snippet that will work for NWChem, but you might want to get the Def2-SV(P) basis set as shown above.


basis
O library Def2-SVP
H library Def2-SVP
C library Def2-SVP
P library Def2-SVP
Rh library "Stuttgart RSC 1997 ECP"
end

ecp
Rh library "Stuttgart RSC 1997 ECP"
end


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