From a3eef79eed138479096175965d0fbc516825c14c Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Sat, 21 Mar 2020 21:14:07 +0100 Subject: [PATCH] more examples --- examples/basis.H2.6-31g | 15 +++++++++++++++ examples/basis.H2.sto-3g | 11 +++++++++++ examples/basis.He.sto-3g | 6 ++++++ 3 files changed, 32 insertions(+) create mode 100644 examples/basis.H2.6-31g create mode 100644 examples/basis.H2.sto-3g create mode 100644 examples/basis.He.sto-3g diff --git a/examples/basis.H2.6-31g b/examples/basis.H2.6-31g new file mode 100644 index 0000000..2a883dc --- /dev/null +++ b/examples/basis.H2.6-31g @@ -0,0 +1,15 @@ +1 2 +S 3 + 1 18.7311370 0.03349460 + 2 2.8253937 0.23472695 + 3 0.6401217 0.81375733 +S 1 + 1 0.1612778 1.0000000 +2 2 +S 3 + 1 18.7311370 0.03349460 + 2 2.8253937 0.23472695 + 3 0.6401217 0.81375733 +S 1 + 1 0.1612778 1.0000000 + diff --git a/examples/basis.H2.sto-3g b/examples/basis.H2.sto-3g new file mode 100644 index 0000000..a59a2e4 --- /dev/null +++ b/examples/basis.H2.sto-3g @@ -0,0 +1,11 @@ +1 1 +S 3 + 1 3.42525091 0.15432897 + 2 0.62391373 0.53532814 + 3 0.16885540 0.44463454 +2 1 +S 3 + 1 3.42525091 0.15432897 + 2 0.62391373 0.53532814 + 3 0.16885540 0.44463454 + diff --git a/examples/basis.He.sto-3g b/examples/basis.He.sto-3g new file mode 100644 index 0000000..8e5e4d6 --- /dev/null +++ b/examples/basis.He.sto-3g @@ -0,0 +1,6 @@ +1 1 +S 3 + 1 6.36242139 0.15432897 + 2 1.15892300 0.53532814 + 3 0.31364979 0.44463454 +