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lines changed Original file line number Diff line number Diff line change @@ -220,7 +220,7 @@ A Mulliken population analysis (also described in Szabo & Ostlund, Ch. 3) requir
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where the summation is limited to only those basis functions centered on atom * A* .
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## Test Cases
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- * STO-3G Water: [ Geometry] ( ./input/h2o/STO-3G/geom.dat ) | [ Enuc] ( ./input/h2o/STO-3G/enuc.dat ) | [ S] ( ./input/h2o/STO-3G/s.dat ) | [ T] ( ./input/h2o/STO-3G/t.dat ) | [ V] ( ./input/h2o/STO-3G/v.dat ) | [ ERI] ( ./input/h2o/STO-3G/eri.dat ) | [ Mu_X] ( ./input/h2o/STO-3G/mux.dat ) | [ Mu_Y] ( ./input/h2o/STO-3G/muy.dat ) | [ Mu_Z] ( ./input/h2o/STO-3G/muz.dat ) | [ output] ( ./output/h20 /STO-3G/output.txt )
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- * DZ Water: [ Geometry] ( ./input/h2o/DZ/geom.dat ) | [ Enuc] ( ./input/h2o/DZ/enuc.dat ) | [ S] ( ./input/h2o/DZ/s.dat ) | [ T] ( ./input/h2o/DZ/t.dat ) | [ V] ( ./input/h2o/DZ/v.dat ) | [ ERI] ( ./input/h2o/DZ/eri.dat ) | [ Mu_X] ( ./input/h2o/DZ/mux.dat ) | [ Mu_Y] ( ./input/h2o/DZ/muy.dat ) | [ Mu_Z] ( ./input/h2o/DZ/muz.dat ) | [ output] ( ./output/h20 /DZ/output.txt )
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+ * STO-3G Water: [ Geometry] ( ./input/h2o/STO-3G/geom.dat ) | [ Enuc] ( ./input/h2o/STO-3G/enuc.dat ) | [ S] ( ./input/h2o/STO-3G/s.dat ) | [ T] ( ./input/h2o/STO-3G/t.dat ) | [ V] ( ./input/h2o/STO-3G/v.dat ) | [ ERI] ( ./input/h2o/STO-3G/eri.dat ) | [ Mu_X] ( ./input/h2o/STO-3G/mux.dat ) | [ Mu_Y] ( ./input/h2o/STO-3G/muy.dat ) | [ Mu_Z] ( ./input/h2o/STO-3G/muz.dat ) | [ output] ( ./output/h2o /STO-3G/output.txt )
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+ * DZ Water: [ Geometry] ( ./input/h2o/DZ/geom.dat ) | [ Enuc] ( ./input/h2o/DZ/enuc.dat ) | [ S] ( ./input/h2o/DZ/s.dat ) | [ T] ( ./input/h2o/DZ/t.dat ) | [ V] ( ./input/h2o/DZ/v.dat ) | [ ERI] ( ./input/h2o/DZ/eri.dat ) | [ Mu_X] ( ./input/h2o/DZ/mux.dat ) | [ Mu_Y] ( ./input/h2o/DZ/muy.dat ) | [ Mu_Z] ( ./input/h2o/DZ/muz.dat ) | [ output] ( ./output/h2o /DZ/output.txt )
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* DZP Water: [ Geometry] ( ./input/h2o/DZP/geom.dat ) | [ Enuc] ( ./input/h2o/DZP/enuc.dat ) | [ S] ( ./input/h2o/DZP/s.dat ) | [ T] ( ./input/h2o/DZP/t.dat ) | [ V] ( ./input/h2o/DZP/v.dat ) | [ ERI] ( ./input/h2o/DZP/eri.dat ) | [ Mu_X] ( ./input/h2o/DZP/mux.dat ) | [ Mu_Y] ( ./input/h2o/DZP/muy.dat ) | [ Mu_Z] ( ./input/h2o/DZP/muz.dat ) | [ output] ( ./output/h2o/DZP/output.txt )
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* STO-3G Methane: [ Geometry] ( ./input/ch4/STO-3G/geom.dat ) | [ Enuc] ( ./input/ch4/STO-3G/enuc.dat ) | [ S] ( ./input/ch4/STO-3G/s.dat ) | [ T] ( ./input/ch4/STO-3G/t.dat ) | [ V] ( ./input/ch4/STO-3G/v.dat ) | [ ERI] ( ./input/ch4/STO-3G/eri.dat ) | [ Mu_X] ( ./input/ch4/STO-3G/mux.dat ) | [ Mu_Y] ( ./input/ch4/STO-3G/muy.dat ) | [ Mu_Z] ( ./input/ch4/STO-3G/muz.dat ) | [ output] ( ./output/ch4/STO-3G/output.txt )
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