From e203b3c711b7bfe505e3b21de8fcf405ac1d0f44 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 6 Oct 2020 14:28:52 +0200 Subject: [PATCH] clean up --- basis/aug-mcc-pv8z | 105 +++++++++++++++++++++++++++++++++++++++++++++ basis/sadlej+ | 41 ++++++++++++++++++ int/.gitignore | 1 - 3 files changed, 146 insertions(+), 1 deletion(-) create mode 100644 basis/aug-mcc-pv8z create mode 100644 basis/sadlej+ delete mode 100644 int/.gitignore diff --git a/basis/aug-mcc-pv8z b/basis/aug-mcc-pv8z new file mode 100644 index 0000000..7dfacba --- /dev/null +++ b/basis/aug-mcc-pv8z @@ -0,0 +1,105 @@ +HYDROGEN +S 15 +1 13940.8000000 0.00000301 +2 3471.4300000 0.00000544 +3 1903.1800000 0.00001785 +4 623.2860000 0.00007195 +5 290.3600000 0.00012055 +6 126.5850000 0.00052527 +7 44.6955000 0.00201384 +8 16.0038000 0.00687086 +9 6.0805600 0.02095415 +10 2.4762200 0.05614039 +11 1.0757100 0.13038113 +12 0.4896820 0.25186989 +13 0.2297860 0.35225121 +14 0.1099655 0.26587036 +15 0.0523230 0.05787678 +S 1 +1 6.0805600 1.0000000 +S 1 +1 2.4762200 1.0000000 +S 1 +1 1.0757100 1.0000000 +S 1 +1 0.4896820 1.0000000 +S 1 +1 0.2297860 1.0000000 +S 1 +1 0.1099655 1.0000000 +S 1 +1 0.0523230 1.0000000 +S 1 +1 0.0137700 1.0000000 +P 1 +1 17.3691000 1.0000000 +P 1 +1 7.9252700 1.0000000 +P 1 +1 3.6161900 1.0000000 +P 1 +1 1.6500200 1.0000000 +P 1 +1 0.7528800 1.0000000 +P 1 +1 0.3435300 1.0000000 +P 1 +1 0.1567500 1.0000000 +P 1 +1 0.0528300 1.0000000 +D 1 +1 8.7070200 1.0000000 +D 1 +1 4.4505600 1.0000000 +D 1 +1 2.2748800 1.0000000 +D 1 +1 1.1628000 1.0000000 +D 1 +1 0.5943600 1.0000000 +D 1 +1 0.3038000 1.0000000 +D 1 +1 0.1044300 1.0000000 +F 1 +1 10.6097000 1.0000000 +F 1 +1 5.2422900 1.0000000 +F 1 +1 2.5902400 1.0000000 +F 1 +1 1.2798500 1.0000000 +F 1 +1 0.6323800 1.0000000 +F 1 +1 0.2108200 1.0000000 +G 1 +1 5.8235900 1.0000000 +G 1 +1 3.0535100 1.0000000 +G 1 +1 1.6010500 1.0000000 +G 1 +1 0.8394900 1.0000000 +G 1 +1 0.2933900 1.0000000 +H 1 +1 5.9887600 1.0000000 +H 1 +1 2.9543500 1.0000000 +H 1 +1 1.4574300 1.0000000 +H 1 +1 0.4894600 1.0000000 +I 1 +1 4.0598700 1.0000000 +I 1 +1 1.6950300 1.0000000 +I 1 +1 0.6178700 1.0000000 +J 1 +1 4.1600000 1.0000000 +J 1 +1 1.0170000 1.0000000 + + diff --git a/basis/sadlej+ b/basis/sadlej+ new file mode 100644 index 0000000..54d869d --- /dev/null +++ b/basis/sadlej+ @@ -0,0 +1,41 @@ +NITROGEN +S 5 +1 8104.0716 .000802 +2 1216.0215 .006174 +3 277.23428 .031233 +4 76.904023 .115198 +5 25.874419 .296951 +S 2 +1 9.346767 .447349 +2 3.579794 .245003 +S 1 +1 0.739610 1. +S 1 +1 0.222617 1. +S 1 +1 0.067006 1. +S 1 +1 0.0202000 1.0000000 +S 1 +1 0.0060800 1.0000000 +P 4 +1 26.868987 .014478 +2 5.991227 .091156 +3 1.750842 .297420 +4 0.560511 .493796 +P 1 +1 0.175948 1. +P 1 +1 0.055231 1. +P 1 +1 0.0173000 1.0000000 +D 2 +1 1.750842 .224774 +2 0.560511 .659562 +D 2 +1 0.175948 .871355 +2 0.055231 .704217 +D 1 +1 0.0173000 1.0000000 + + diff --git a/int/.gitignore b/int/.gitignore deleted file mode 100644 index 773a6df..0000000 --- a/int/.gitignore +++ /dev/null @@ -1 +0,0 @@ -*.dat