From 6c1040c766709d30e3ba8357f3cbab5ffd4d385c Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 17 Jul 2018 14:42:15 +0200 Subject: [PATCH] Added 6-31g+ --- data/basis/6-31+g | 635 ++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 635 insertions(+) create mode 100644 data/basis/6-31+g diff --git a/data/basis/6-31+g b/data/basis/6-31+g new file mode 100644 index 00000000..0b89d6e3 --- /dev/null +++ b/data/basis/6-31+g @@ -0,0 +1,635 @@ +$DATA +HYDROGEN +S 3 + 1 18.7311370 0.03349460 + 2 2.8253937 0.23472695 + 3 0.6401217 0.81375733 +S 1 + 1 0.1612778 1.0000000 + +HELIUM +S 3 + 1 38.4216340 0.0237660 + 2 5.7780300 0.1546790 + 3 1.2417740 0.4696300 +S 1 + 1 0.2979640 1.0000000 + +LITHIUM +S 6 + 1 642.4189200 0.0021426 + 2 96.7985150 0.0162089 + 3 22.0911210 0.0773156 + 4 6.2010703 0.2457860 + 5 1.9351177 0.4701890 + 6 0.6367358 0.3454708 +S 3 + 1 2.3249184 -0.0350917 + 2 0.6324306 -0.1912328 + 3 0.0790534 1.0839878 +P 3 + 1 2.3249184 0.0089415 + 2 0.6324306 0.1410095 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