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HartreeFoca · May 12, 2024 · 22627ee · 22627ee
1 parent 946b436
commit 22627ee
Showing 1 changed file with 1 addition and 3 deletions.
diff --git a/src/hartreefock.jl b/src/hartreefock.jl
@@ -86,12 +86,10 @@ function rhf(basis, molecule::Molecule, maxiter = 20, convergence = 1e-6)
         end
 
         Vnn = nuclearrepulsion(molecule)
-
-        Total = Eel + Vnn
 
         println(Eel + Vnn)
         println(Vnn)
     end
 
-    return Results(Total, Eel, Vnn, D)
+    return Results(Eel + Vnn, Eel, Vnn, D)
 end