From 90e6cb05bba3c7566f4d568cb9122a6e3e45396b Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 3 Nov 2020 09:39:14 +0100 Subject: [PATCH] update Denis --- CC_cc-pvdz.txt | 327 ++++++++++++++++++++++++++++++++++++++++++++ CC_cc-pvdz_5mem.txt | 146 -------------------- 2 files changed, 327 insertions(+), 146 deletions(-) create mode 100644 CC_cc-pvdz.txt delete mode 100644 CC_cc-pvdz_5mem.txt diff --git a/CC_cc-pvdz.txt b/CC_cc-pvdz.txt new file mode 100644 index 0000000..0a1a974 --- /dev/null +++ b/CC_cc-pvdz.txt @@ -0,0 +1,327 @@ +=============== +Cyclopentadiene +=============== + +C 0.00000000 0.00000000 -2.33113051 +C 0.00000000 2.22209092 -0.56871188 +C 0.00000000 -2.22209092 -0.56871188 +C 0.00000000 1.38514451 1.83772922 +C 0.00000000 -1.38514451 1.83772922 +H 1.66130504 0.00000000 -3.56414299 +H -1.66130504 0.00000000 -3.56414299 +H 0.00000000 4.16550405 -1.18116624 +H 0.00000000 -4.16550405 -1.18116624 +H 0.00000000 2.54514584 3.51352303 +H 0.00000000 -2.54514584 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