From b84050615dd01e01a8abfa2b3a30bfad3e31e171 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Mon, 30 Sep 2019 18:13:12 +0200 Subject: [PATCH] Add aug-cc-pVQZ for water --- static/data/abs/water_CC3_aug-cc-pVQZ.dat | 16 ++++++++++++++++ static/data/abs/water_CCSDT_aug-cc-pVQZ.dat | 16 ++++++++++++++++ static/data/abs/water_exFCI_aug-cc-pVQZ.dat | 16 ++++++++++++++++ 3 files changed, 48 insertions(+) create mode 100644 static/data/abs/water_CC3_aug-cc-pVQZ.dat create mode 100644 static/data/abs/water_CCSDT_aug-cc-pVQZ.dat create mode 100644 static/data/abs/water_exFCI_aug-cc-pVQZ.dat diff --git a/static/data/abs/water_CC3_aug-cc-pVQZ.dat b/static/data/abs/water_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..3ca3c766 --- /dev/null +++ b/static/data/abs/water_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : Absorption energies of the water molecule +# code : Dalton +# method : CC3,aug-cc-pVQZ +# 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 7.65 + 1 1 A_1 1 1 A_2 9.43 + 1 1 A_1 1 2 A_1 10.00 + 1 1 A_1 1 3 B_1 7.28 + 1 1 A_1 3 1 A_2 9.26 + 1 1 A_1 3 1 A_1 9.56 diff --git a/static/data/abs/water_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/water_CCSDT_aug-cc-pVQZ.dat new file mode 100644 index 00000000..861da658 --- /dev/null +++ b/static/data/abs/water_CCSDT_aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : Absorption energies of the water molecule +# code : MRCC +# method : CCSDT,aug-cc-pVQZ +# 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 7.64 + 1 1 A_1 1 1 A_2 9.41 + 1 1 A_1 1 2 A_1 9.98 + 1 1 A_1 1 3 B_1 7.26 + 1 1 A_1 3 1 A_2 9.25 + 1 1 A_1 3 1 A_1 9.54 \ No newline at end of file diff --git a/static/data/abs/water_exFCI_aug-cc-pVQZ.dat b/static/data/abs/water_exFCI_aug-cc-pVQZ.dat new file mode 100644 index 00000000..41974635 --- /dev/null +++ b/static/data/abs/water_exFCI_aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : Absorption energies of the water molecule +# code : MRCC +# method : exFCI,aug-cc-pVQZ +# 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 7.68 + 1 1 A_1 1 1 A_2 9.46 + 1 1 A_1 1 2 A_1 10.02 + 1 1 A_1 1 3 B_1 7.30 + 1 1 A_1 3 1 A_2 9.28 + 1 1 A_1 3 1 A_1 9.58