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ECP atom label incorrectly applied #1037

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edoapra opened this issue Nov 7, 2024 · 0 comments
Open

ECP atom label incorrectly applied #1037

edoapra opened this issue Nov 7, 2024 · 0 comments
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@edoapra
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edoapra commented Nov 7, 2024

Describe the bug
When atom n1 and n2 are present and ecp is present for n2, ECP is applied for both atoms even when using the n1 label. https://groups.google.com/g/nwchem-forum/c/fjCDTcYdRCE

Even when only atom n1 is present and ECP for n2 is given in input , the n2 ECP is applied to atom n1

To Reproduce
Use the following input

geometry 
n1  0. 0. 0.
end 

basis spherical 
n1 library sto-3g
end

ecp
n2 library crenbl_ecp
end
dft; mult 2 ;end

task dft 

Expected behavior
The correct output should report

          No. of electrons :     7
           Alpha electrons :     4
            Beta electrons :     3

Instead, the current NWChem output is

          No. of electrons :     5
           Alpha electrons :     3
            Beta electrons :     2

@edoapra edoapra added the bug label Nov 7, 2024
edoapra added a commit to edoapra/nwchem that referenced this issue Nov 7, 2024
edoapra added a commit to edoapra/nwchem that referenced this issue Nov 7, 2024
@edoapra edoapra mentioned this issue Nov 7, 2024
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