diff --git a/dev/.documenter-siteinfo.json b/dev/.documenter-siteinfo.json index cc33217..21a18dd 100644 --- a/dev/.documenter-siteinfo.json +++ b/dev/.documenter-siteinfo.json @@ -1 +1 @@ -{"documenter":{"julia_version":"1.9.4","generation_timestamp":"2024-05-12T00:48:42","documenter_version":"1.4.1"}} \ No newline at end of file +{"documenter":{"julia_version":"1.9.4","generation_timestamp":"2024-05-12T00:52:49","documenter_version":"1.4.1"}} \ No newline at end of file diff --git a/dev/basis/index.html b/dev/basis/index.html index 8771f5f..4c80c10 100644 --- a/dev/basis/index.html +++ b/dev/basis/index.html @@ -1,2 +1,2 @@ -Basis Sets · OohataHuzinaga.jl
GitHub
+Basis Sets · OohataHuzinaga.jl
GitHub
diff --git a/dev/index.html b/dev/index.html index 0a22650..3302721 100644 --- a/dev/index.html +++ b/dev/index.html @@ -8,4 +8,4 @@ H -0.92343260142312 -0.30159515034176 0.51179839372872
methane = molecule("methane.xyz")

For any molecular calculations, you will need a basis set.

sto3g = parsebasis(methane, "sto-3g")

With this information, we can build the molecular integrals.

S = overlap(sto3g, methane)
 T = kinetic(sto3g, methane)
 V = attraction(sto3g, methane)
-G = repulsion(sto3g, methane)
+G = repulsion(sto3g, methane) diff --git a/dev/input/index.html b/dev/input/index.html index fe4073a..ec3567b 100644 --- a/dev/input/index.html +++ b/dev/input/index.html @@ -1,2 +1,2 @@ -Input · OohataHuzinaga.jl
GitHub
+Input · OohataHuzinaga.jl
GitHub