From 6bf056814767eff9fd18dbcc37322bb72c6b1257 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Fri, 23 Aug 2019 11:50:35 +0200 Subject: [PATCH] Add new data files --- data/water_aug-cc-pVDZ_CCSDT.dat | 15 +++++++++++++++ data/water_aug-cc-pVDZ_CCSDTQ.dat | 15 +++++++++++++++ data/water_aug-cc-pVDZ_CCSDTQP.dat | 15 +++++++++++++++ data/water_aug-cc-pVDZ_exFCI.dat | 15 +++++++++++++++ 4 files changed, 60 insertions(+) create mode 100644 data/water_aug-cc-pVDZ_CCSDT.dat create mode 100644 data/water_aug-cc-pVDZ_CCSDTQ.dat create mode 100644 data/water_aug-cc-pVDZ_CCSDTQP.dat create mode 100644 data/water_aug-cc-pVDZ_exFCI.dat diff --git a/data/water_aug-cc-pVDZ_CCSDT.dat b/data/water_aug-cc-pVDZ_CCSDT.dat new file mode 100644 index 00000000..8e225cef --- /dev/null +++ b/data/water_aug-cc-pVDZ_CCSDT.dat @@ -0,0 +1,15 @@ +# title : Water +# code +# method : CCSDT +# basis : aug-cc-pVDZ,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 7.50 + 1 1 A_1 1 1 A_2 9.28 + 1 1 A_1 1 2 A_1 9.90 + 1 1 A_1 1 3 B_1 7.11 + 1 1 A_1 3 1 A_2 9.11 + 1 1 A_1 3 1 A_1 9.45 \ No newline at end of file diff --git a/data/water_aug-cc-pVDZ_CCSDTQ.dat b/data/water_aug-cc-pVDZ_CCSDTQ.dat new file mode 100644 index 00000000..167e8083 --- /dev/null +++ b/data/water_aug-cc-pVDZ_CCSDTQ.dat @@ -0,0 +1,15 @@ +# title : Water +# code +# method : CCSDTQ +# basis : aug-cc-pVDZ,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 7.53 + 1 1 A_1 1 1 A_2 9.31 + 1 1 A_1 1 2 A_1 9.94 + 1 1 A_1 1 3 B_1 7.14 + 1 1 A_1 3 1 A_2 9.14 + 1 1 A_1 3 1 A_1 9.48 \ No newline at end of file diff --git a/data/water_aug-cc-pVDZ_CCSDTQP.dat b/data/water_aug-cc-pVDZ_CCSDTQP.dat new file mode 100644 index 00000000..49f411f6 --- /dev/null +++ b/data/water_aug-cc-pVDZ_CCSDTQP.dat @@ -0,0 +1,15 @@ +# title : Water +# code +# method : CCSDTQP +# basis : aug-cc-pVDZ,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 7.53 + 1 1 A_1 1 1 A_2 9.32 + 1 1 A_1 1 2 A_1 9.94 + 1 1 A_1 1 3 B_1 7.14 + 1 1 A_1 3 1 A_2 9.14 + 1 1 A_1 3 1 A_1 9.49 \ No newline at end of file diff --git a/data/water_aug-cc-pVDZ_exFCI.dat b/data/water_aug-cc-pVDZ_exFCI.dat new file mode 100644 index 00000000..6c0f4a0a --- /dev/null +++ b/data/water_aug-cc-pVDZ_exFCI.dat @@ -0,0 +1,15 @@ +# title : Water +# code +# method : CC3 +# basis : aug-cc-pVDZ,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 7.53 + 1 1 A_1 1 1 A_2 9.31 + 1 1 A_1 1 2 A_1 9.94 + 1 1 A_1 1 3 B_1 7.14 + 1 1 A_1 3 1 A_2 9.14 + 1 1 A_1 3 1 A_1 9.48 \ No newline at end of file