From 86163a9f56a32c9e91256de76998f7bb9651968b Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Sat, 31 Aug 2019 16:48:08 +0200 Subject: [PATCH] Add aug-cc-pVTZ data --- content/data/water_aug-cc-pVTZ_CC3.dat | 15 +++++++++++++++ content/data/water_aug-cc-pVTZ_CCSDT.dat | 15 +++++++++++++++ content/data/water_aug-cc-pVTZ_CCSDTQ.dat | 15 +++++++++++++++ content/data/water_aug-cc-pVTZ_exFCI.dat | 15 +++++++++++++++ 4 files changed, 60 insertions(+) create mode 100644 content/data/water_aug-cc-pVTZ_CC3.dat create mode 100644 content/data/water_aug-cc-pVTZ_CCSDT.dat create mode 100644 content/data/water_aug-cc-pVTZ_CCSDTQ.dat create mode 100644 content/data/water_aug-cc-pVTZ_exFCI.dat diff --git a/content/data/water_aug-cc-pVTZ_CC3.dat b/content/data/water_aug-cc-pVTZ_CC3.dat new file mode 100644 index 00000000..0fd7761e --- /dev/null +++ b/content/data/water_aug-cc-pVTZ_CC3.dat @@ -0,0 +1,15 @@ +# title : Water +# code : +# method : CC3 +# basis : aug-cc-pVTZ,gaussian +# doi : 10.1021/acs.jctc.8b00406 + +# start end data +################### ####################### ####### +# Spin number Symm Spin number Symm E_vert + 1 1 A_1 1 1 B_1 7.60 + 1 1 A_1 1 1 A_2 9.38 + 1 1 A_1 1 2 A_1 9.97 + 1 1 A_1 1 3 B_1 7.23 + 1 1 A_1 3 1 A_2 9.22 + 1 1 A_1 3 1 A_1 9.52 diff --git a/content/data/water_aug-cc-pVTZ_CCSDT.dat b/content/data/water_aug-cc-pVTZ_CCSDT.dat new file mode 100644 index 00000000..01a6a1ff --- /dev/null +++ b/content/data/water_aug-cc-pVTZ_CCSDT.dat @@ -0,0 +1,15 @@ +# title : Water +# code : +# method : CCSDT +# basis : aug-cc-pVTZ,gaussian +# doi : 10.1021/acs.jctc.8b00406 + +# start end data +################### ####################### ####### +# Spin number Symm Spin number Symm E_vert + 1 1 A_1 1 1 B_1 7.59 + 1 1 A_1 1 1 A_2 9.37 + 1 1 A_1 1 2 A_1 9.95 + 1 1 A_1 1 3 B_1 7.22 + 1 1 A_1 3 1 A_2 9.20 + 1 1 A_1 3 1 A_1 9.50 \ No newline at end of file diff --git a/content/data/water_aug-cc-pVTZ_CCSDTQ.dat b/content/data/water_aug-cc-pVTZ_CCSDTQ.dat new file mode 100644 index 00000000..263f9563 --- /dev/null +++ b/content/data/water_aug-cc-pVTZ_CCSDTQ.dat @@ -0,0 +1,15 @@ +# title : Water +# code : +# method : CCSDTQ +# basis : aug-cc-pVTZ,gaussian +# doi : 10.1021/acs.jctc.8b00406 + +# start end data +################### ####################### ####### +# Spin number Symm Spin number Symm E_vert + 1 1 A_1 1 1 B_1 7.62 + 1 1 A_1 1 1 A_2 9.40 + 1 1 A_1 1 2 A_1 9.98 + 1 1 A_1 1 3 B_1 7.24 + 1 1 A_1 3 1 A_2 9.23 + 1 1 A_1 3 1 A_1 9.53 \ No newline at end of file diff --git a/content/data/water_aug-cc-pVTZ_exFCI.dat b/content/data/water_aug-cc-pVTZ_exFCI.dat new file mode 100644 index 00000000..b48b1868 --- /dev/null +++ b/content/data/water_aug-cc-pVTZ_exFCI.dat @@ -0,0 +1,15 @@ +# title : Water +# code : +# method : CCSDTQ +# basis : aug-cc-pVTZ,gaussian +# doi : 10.1021/acs.jctc.8b00406 + +# start end data +################### ####################### ####### +# Spin number Symm Spin number Symm E_vert + 1 1 A_1 1 1 B_1 7.62 + 1 1 A_1 1 1 A_2 9.41 + 1 1 A_1 1 2 A_1 9.99 + 1 1 A_1 1 3 B_1 7.25 + 1 1 A_1 3 1 A_2 9.24 + 1 1 A_1 3 1 A_1 9.54 \ No newline at end of file