From 1d0d6d362226fcb9494f7503399ae4476f2d1d6e Mon Sep 17 00:00:00 2001 From: Dou Du Date: Sun, 26 May 2024 17:52:23 +0200 Subject: [PATCH] add examples file --- binder/benzene-homo.cube | 21194 +++++++++++++++++++++++++++++++++++++ binder/benzene.sdf | 30 + 2 files changed, 21224 insertions(+) create mode 100644 binder/benzene-homo.cube create mode 100644 binder/benzene.sdf diff --git a/binder/benzene-homo.cube b/binder/benzene-homo.cube new file mode 100644 index 0000000..4564a96 --- /dev/null +++ b/binder/benzene-homo.cube @@ -0,0 +1,21194 @@ + benzene mo=21 + Alpha MO coefficients + -12 -9.021977 -9.069442 -6.512782 + 55 0.333333 0.000000 0.000000 + 55 0.000000 0.333333 0.000000 + 40 0.000000 0.000000 0.333333 + 6 6.000000 0.590053 2.556717 -0.000004 + 6 6.000000 2.509259 0.767250 -0.000030 + 6 6.000000 1.919171 -1.789354 -0.000015 + 6 6.000000 -0.590169 -2.556690 -0.000010 + 6 6.000000 -2.509224 -0.767363 0.000003 + 6 6.000000 -1.919089 1.789442 0.000018 + 1 1.000000 1.046230 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