Running NWChem on KBr using LANL2DZ ecp shoots error message into the .out file

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Forum Vet

8:42:19 AM PDT - Wed, May 28th 2014

ecp section missing

Tatireddy,
You need to define the ECP section when using a LANL2DZ_ECP basis set, as in the example below


title "B3LYP/LANL2DZ_ECP/zora"
memory total 1000 mb
echo
geometry units angstroms
 K  -3.640754 1.216339 1.474937
 Br -0.471233 1.271460 1.474937
end

basis
* library LANL2DZ_ECP
end

ecp
* library LANL2DZ_ECP
end

DFT
 XC B3LYP
END

RELATIVISTIC
 ZORA ON
END

task dft energy