From 9c5b707cd34a50f6a8170caf15431de9e74332aa Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Sat, 28 Sep 2019 13:53:33 +0200 Subject: [PATCH] Fix CCSDTQP --- static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat | 16 ++++++++++++++++ static/data/abs/water_aug-cc-pVDZ_CCSDTQP.dat | 16 ---------------- 2 files changed, 16 insertions(+), 16 deletions(-) create mode 100644 static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/water_aug-cc-pVDZ_CCSDTQP.dat diff --git a/static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat new file mode 100644 index 00000000..1ad3e100 --- /dev/null +++ b/static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : Absorption energies of the water molecule +# code : MRCC +# method : CCSDTQP,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############ +# Spin Number Symm Spin Number Symm E_abs + 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 diff --git a/static/data/abs/water_aug-cc-pVDZ_CCSDTQP.dat b/static/data/abs/water_aug-cc-pVDZ_CCSDTQP.dat deleted file mode 100644 index 9f5bdffc..00000000 --- a/static/data/abs/water_aug-cc-pVDZ_CCSDTQP.dat +++ /dev/null @@ -1,16 +0,0 @@ -# title : Water -# code : MRCC -# geometry: CC3,aug-cc-pVTZ,gaussian -# method : CCSDTQP -# basis : aug-cc-pVDZ,gaussian -# doi : 10.1021/acs.jctc.8b00406 - -# start end data -################### ####################### ####### -# Spin number Symm Spin number Symm E_abs - 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