diff --git a/static/data/abs/water_CC3_aug-cc-pVTZ.dat b/static/data/abs/water_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..10352eb4 --- /dev/null +++ b/static/data/abs/water_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : Absorption energies of the water molecule +# code : Dalton +# method : CC3,aug-cc-pVTZ +# 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 7.60 + 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 9.53 diff --git a/static/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..f941c945 --- /dev/null +++ b/static/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : Absorption energies of the water molecule +# code : MRCC +# method : CCSDTQ,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 9.31 + 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 diff --git a/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bb8fbc6a --- /dev/null +++ b/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : Absorption energies of the water molecule +# code : MRCC +# method : CCSDTQ,aug-cc-pVTZ +# 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 7.62 + 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 diff --git a/static/data/abs/water_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/water_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..70d33d61 --- /dev/null +++ b/static/data/abs/water_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : Absorption energies of the water molecule +# code : MRCC +# method : CCSDT,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 7.50 + 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/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6142aa35 --- /dev/null +++ b/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : Absorption energies of the water molecule +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# 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 7.59 + 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/static/data/water_aug-cc-pVDZ_CCSDTQP.dat b/static/data/abs/water_aug-cc-pVDZ_CCSDTQP.dat similarity index 100% rename from static/data/water_aug-cc-pVDZ_CCSDTQP.dat rename to static/data/abs/water_aug-cc-pVDZ_CCSDTQP.dat diff --git a/static/data/abs/water_exFCI_aug-cc-pVDZ.dat b/static/data/abs/water_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..715269f6 --- /dev/null +++ b/static/data/abs/water_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : Absorption energies of the water molecule +# code : MRCC +# method : exFCI,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 9.31 + 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 diff --git a/static/data/abs/water_exFCI_aug-cc-pVTZ.dat b/static/data/abs/water_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a162b3a4 --- /dev/null +++ b/static/data/abs/water_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : Absorption energies of the water molecule +# code : MRCC +# method : exFCI,aug-cc-pVTZ +# 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 7.62 + 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 diff --git a/static/data/water_aug-cc-pVDZ_CC3.dat b/static/data/water_aug-cc-pVDZ_CC3.dat deleted file mode 100644 index d177ab5a..00000000 --- a/static/data/water_aug-cc-pVDZ_CC3.dat +++ /dev/null @@ -1,15 +0,0 @@ -# title : Water -# code : Dalton -# method : CC3,aug-cc-pVDZ -# ZPE : B3LYP,6-31+G* -# doi : 10.1021/acs.jctc.8b00406 - -# start end Energes (eV) -########################################## ########################################## ####################### -# Spin number Symm geom Spin number Symm geom E_abs E_Fluo Delta_ZPE - 1 1 A_1 C_2V,CC3,aug-cc-pVTZ 1 1 B_1 C_2V,CC3,aug-cc-pVTZ 7.51 - 1 1 A_1 C_2V,CC3,aug-cc-pVTZ 1 1 A_2 C_2V,CC3,aug-cc-pVTZ 9.29 - 1 1 A_1 C_2V,CC3,aug-cc-pVTZ 1 2 A_1 C_2V,CC3,aug-cc-pVTZ 9.92 - 1 1 A_1 C_2V,CC3,aug-cc-pVTZ 1 3 B_1 C_2V,CC3,aug-cc-pVTZ 7.13 - 1 1 A_1 C_2V,CC3,aug-cc-pVTZ 3 1 A_2 C_2V,CC3,aug-cc-pVTZ 9.12 - 1 1 A_1 C_2V,CC3,aug-cc-pVTZ 3 1 A_1 C_2V,CC3,aug-cc-pVTZ 9.47 diff --git a/static/data/water_aug-cc-pVDZ_CCSDT.dat b/static/data/water_aug-cc-pVDZ_CCSDT.dat deleted file mode 100644 index a0acb512..00000000 --- a/static/data/water_aug-cc-pVDZ_CCSDT.dat +++ /dev/null @@ -1,16 +0,0 @@ -# title : Water -# code : MRCC -# geometry: CC3,aug-cc-pVTZ,gaussian -# method : CCSDT -# 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 7.50 - 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/static/data/water_aug-cc-pVDZ_CCSDTQ.dat b/static/data/water_aug-cc-pVDZ_CCSDTQ.dat deleted file mode 100644 index 70d5c771..00000000 --- a/static/data/water_aug-cc-pVDZ_CCSDTQ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# title : Water -# code : MRCC -# geometry: CC3,aug-cc-pVTZ,gaussian -# method : CCSDTQ -# 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 9.31 - 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/static/data/water_aug-cc-pVDZ_CCpVQZ_CC3.dat b/static/data/water_aug-cc-pVDZ_CCpVQZ_CC3.dat deleted file mode 100644 index 4dc70836..00000000 --- a/static/data/water_aug-cc-pVDZ_CCpVQZ_CC3.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Water -# Comment : 0-0 energies of the water molecule -# GS_code : Dalton -# GS_method : CC3,aug-cc-pVDZ -# GS_geom : CC3,aug-cc-pVTZ -# ES_code : Molpro -# ES_method : CCSD,aug-cc-pVQZ -# ES_geom : CC2,cc-pVDZ -# ZPE_code : Gaussian16 -# ZPE_method : B3LYP,6-31+G* -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ####################### -# Spin Number Symm Spin Number Symm E_abs E_fluo E_zpe - 1 1 A_1 1 1 B_1 7.51 0.23 0.01 - 1 1 A_1 1 1 A_2 9.29 4.23 -0.02 - 1 1 A_1 1 2 A_1 9.92 8.38 -0.03 - 1 1 A_1 1 3 B_1 7.13 - 1 1 A_1 3 1 A_2 9.12 - 1 1 A_1 3 1 A_1 9.47 diff --git a/static/data/water_aug-cc-pVDZ_exFCI.dat b/static/data/water_aug-cc-pVDZ_exFCI.dat deleted file mode 100644 index 2072f1d5..00000000 --- a/static/data/water_aug-cc-pVDZ_exFCI.dat +++ /dev/null @@ -1,16 +0,0 @@ -# title : Water -# code : MRCC -# geometry: CC3,aug-cc-pVTZ,gaussian -# method : exFCI -# 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 9.31 - 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/static/data/water_aug-cc-pVTZ_CC3.dat b/static/data/water_aug-cc-pVTZ_CC3.dat deleted file mode 100644 index 364a670c..00000000 --- a/static/data/water_aug-cc-pVTZ_CC3.dat +++ /dev/null @@ -1,16 +0,0 @@ -# title : Water -# code : Dalton -# geometry: CC3,aug-cc-pVTZ,gaussian -# method : CC3 -# basis : aug-cc-pVTZ,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 7.60 - 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/static/data/water_aug-cc-pVTZ_CCSDT.dat b/static/data/water_aug-cc-pVTZ_CCSDT.dat deleted file mode 100644 index 0015f591..00000000 --- a/static/data/water_aug-cc-pVTZ_CCSDT.dat +++ /dev/null @@ -1,16 +0,0 @@ -# title : Water -# code : MRCC -# geometry: CC3,aug-cc-pVTZ,gaussian -# method : CCSDT -# basis : aug-cc-pVTZ,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 7.59 - 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/static/data/water_aug-cc-pVTZ_CCSDTQ.dat b/static/data/water_aug-cc-pVTZ_CCSDTQ.dat deleted file mode 100644 index f3ca29c3..00000000 --- a/static/data/water_aug-cc-pVTZ_CCSDTQ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# title : Water -# code : MRCC -# geometry: CC3,aug-cc-pVTZ,gaussian -# method : CCSDTQ -# basis : aug-cc-pVTZ,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 7.62 - 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/static/data/water_aug-cc-pVTZ_exFCI.dat b/static/data/water_aug-cc-pVTZ_exFCI.dat deleted file mode 100644 index d7737d50..00000000 --- a/static/data/water_aug-cc-pVTZ_exFCI.dat +++ /dev/null @@ -1,16 +0,0 @@ -# title : Water -# code : MRCC -# geometry: CC3,aug-cc-pVTZ,gaussian -# method : exFCI -# basis : aug-cc-pVTZ,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 7.62 - 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