diff --git a/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat deleted file mode 100644 index 7c146264..00000000 --- a/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Acetaldehyde -# Comment : -# code : Dalton -# method : CC3,aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A'' 4.34 - 1 1 A_1 1 3 A'' 3.96 diff --git a/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat deleted file mode 100644 index 91d56cee..00000000 --- a/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Acetaldehyde -# Comment : -# code : Dalton -# method : CC3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A'' 4.31 - 1 1 A_1 1 3 A'' 3.95 diff --git a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat deleted file mode 100644 index 334aed08..00000000 --- a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Acetaldehyde -# Comment : -# code : MRCC -# method : CCSDT,aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A'' 4.32 - 1 1 A_1 1 3 A'' 3.95 diff --git a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index 3c7312f7..00000000 --- a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Acetaldehyde -# Comment : -# code : MRCC -# method : CCSDT,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A'' 4.29 - 1 1 A_1 1 3 A'' 3.94 diff --git a/static/data/abs/acetaldehyde_TBE-corr.dat b/static/data/abs/acetaldehyde_TBE-corr.dat deleted file mode 100644 index 2f5af9fb..00000000 --- a/static/data/abs/acetaldehyde_TBE-corr.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Acetaldehyde -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.0 false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.31 97.9 _ false diff --git a/static/data/abs/acetaldehyde_TBE.dat b/static/data/abs/acetaldehyde_TBE.dat deleted file mode 100644 index fd0cd442..00000000 --- a/static/data/abs/acetaldehyde_TBE.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Acetaldehyde -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.0 false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.31 97.9 _ false diff --git a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat deleted file mode 100644 index 5d18ca3a..00000000 --- a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Acetaldehyde -# Comment : -# code : MRCC -# method : exFCI,aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A'' 4.34 - 1 1 A_1 1 3 A'' 3.98 diff --git a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat deleted file mode 100644 index abfadf74..00000000 --- a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Acetaldehyde -# Comment : -# code : MRCC -# method : exFCI,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A'' 4.31 - 1 1 A_1 1 3 A'' 4.0 diff --git a/static/data/abs/acetaldehyde_exp.dat b/static/data/abs/acetaldehyde_exp.dat deleted file mode 100644 index e6c085d1..00000000 --- a/static/data/abs/acetaldehyde_exp.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Acetaldehyde -# Comment : -# code : experimental -# method : experimental -# geom : experimental -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A'' 4.27 - 1 1 A_1 1 3 A'' 3.97 diff --git a/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat deleted file mode 100644 index d79109c7..00000000 --- a/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Acetylene -# Comment : Absorption energies of the acetylene 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Sigma_u^- 7.09 - 1 1 A_1 1 1 \Delta_u 7.42 - 1 1 A_1 1 3 \Sigma_u^+ 5.5 - 1 1 A_1 1 3 \Delta_u 6.4 - 1 1 A_1 1 3 \Sigma_u^- 7.07 diff --git a/static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat deleted file mode 100644 index 6882cad5..00000000 --- a/static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Acetylene -# Comment : Absorption energies of the acetylene 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Sigma_u^- 7.21 - 1 1 A_1 1 1 \Delta_u 7.52 - 1 1 A_1 1 3 \Sigma_u^+ 5.5 - 1 1 A_1 1 3 \Delta_u 6.46 - 1 1 A_1 1 3 \Sigma_u^- 7.14 diff --git a/static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index 6210c0d3..00000000 --- a/static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Acetylene -# Comment : Absorption energies of the acetylene 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Sigma_u^- 7.09 - 1 1 A_1 1 1 \Delta_u 7.43 - 1 1 A_1 1 3 \Sigma_u^+ 5.51 - 1 1 A_1 1 3 \Delta_u 6.39 diff --git a/static/data/abs/acetylene_TBE-corr.dat b/static/data/abs/acetylene_TBE-corr.dat deleted file mode 100644 index badc9829..00000000 --- a/static/data/abs/acetylene_TBE-corr.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Acetylene -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 96.5 _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 93.3 _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 99.2 _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 99.0 _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 98.8 _ false diff --git a/static/data/abs/acetylene_TBE.dat b/static/data/abs/acetylene_TBE.dat deleted file mode 100644 index 5eeaab48..00000000 --- a/static/data/abs/acetylene_TBE.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Acetylene -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 96.5 _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 93.3 _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 99.2 _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 99.0 _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 98.8 _ false diff --git a/static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat deleted file mode 100644 index aee67193..00000000 --- a/static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Acetylene -# Comment : Absorption energies of the acetylene 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Sigma_u^- 7.2 - 1 1 A_1 1 1 \Delta_u 7.51 - 1 1 A_1 1 3 \Sigma_u^+ 5.5 - 1 1 A_1 1 3 \Delta_u 6.46 - 1 1 A_1 1 3 \Sigma_u^- 7.14 diff --git a/static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat deleted file mode 100644 index a2026ed1..00000000 --- a/static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Acetylene -# Comment : Absorption energies of the acetylene 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Sigma_u^- 7.1 - 1 1 A_1 1 1 \Delta_u 7.44 - 1 1 A_1 1 3 \Sigma_u^+ 5.53 - 1 1 A_1 1 3 \Delta_u 6.4 - 1 1 A_1 1 3 \Sigma_u^- 7.08 diff --git a/static/data/abs/acetylene_exp.dat b/static/data/abs/acetylene_exp.dat deleted file mode 100644 index 533f6864..00000000 --- a/static/data/abs/acetylene_exp.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Acetylene -# Comment : Absorption energies of the acetylene molecule -# code : experimental -# method : experimental -# geom : experimental -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Sigma_u^- 7.1 - 1 1 A_1 1 1 \Delta_u 7.2 - 1 1 A_1 1 3 \Sigma_u^+ 5.2 - 1 1 A_1 1 3 \Delta_u 6.0 - 1 1 A_1 1 3 \Sigma_u^- 7.1 diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat deleted file mode 100644 index 88f02e18..00000000 --- a/static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Ammonia -# Comment : Absorption energies of the ammonia molecule -# code : Dalton -# method : CC3,aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 6.46 - 1 1 A_1 1 1 E 8.06 - 1 1 A_1 1 2 A_1 9.66 - 1 1 A_1 1 2 A_2 10.40 - 1 1 A_1 3 1 A_3 6.18 diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat deleted file mode 100644 index 5cd6d297..00000000 --- a/static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Ammonia -# Comment : Absorption energies of the ammonia 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 6.61 - 1 1 A_1 1 1 E 8.18 - 1 1 A_1 1 2 A_1 9.11 - 1 1 A_1 1 2 A_2 9.77 - 1 1 A_1 3 1 A_2 6.33 diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat deleted file mode 100644 index c2c441e5..00000000 --- a/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Ammonia -# Comment : Absorption energies of the ammonia 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 6.57 - 1 1 A_1 1 1 E 8.15 - 1 1 A_1 1 2 A_1 9.32 - 1 1 A_1 1 2 A_2 9.95 - 1 1 A_1 3 1 A_2 6.29 diff --git a/static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat deleted file mode 100644 index eba0a2fb..00000000 --- a/static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Ammonia -# Comment : Absorption energies of the ammonia 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 6.48 - 1 1 A_1 1 1 E 8.08 - 1 1 A_1 1 2 A_1 9.68 - 1 1 A_1 1 2 A_2 10.41 - 1 1 A_1 3 1 A_2 6.19 \ No newline at end of file diff --git a/static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat deleted file mode 100644 index c91e88f8..00000000 --- a/static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Ammonia -# Comment : Absorption energies of the ammonia 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 6.48 - 1 1 A_1 1 1 E 8.08 - 1 1 A_1 1 2 A_1 9.68 - 1 1 A_1 1 2 A_2 10.41 - 1 1 A_1 3 1 A_2 6.19 diff --git a/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat deleted file mode 100644 index 0ab71a9f..00000000 --- a/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Ammonia -# Comment : Absorption energies of the ammonia 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 6.59 - 1 1 A_1 1 1 E 8.16 - 1 1 A_1 3 1 A_2 6.30 \ No newline at end of file diff --git a/static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat deleted file mode 100644 index 20a4c5ff..00000000 --- a/static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Ammonia -# Comment : Absorption energies of the ammonia 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 6.46 - 1 1 A_1 1 1 E 8.06 - 1 1 A_1 1 2 A_1 9.66 - 1 1 A_1 1 2 A_2 10.39 - 1 1 A_1 3 1 A_2 6.18 \ No newline at end of file diff --git a/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat deleted file mode 100644 index 5c89ad56..00000000 --- a/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Ammonia -# Comment : Absorption energies of the ammonia 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 6.61 - 1 1 A_1 1 1 E 8.17 - 1 1 A_1 1 2 A_1 9.10 - 1 1 A_1 1 2 A_2 9.77 - 1 1 A_1 3 1 A_2 6.33 \ No newline at end of file diff --git a/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index 9a76dae6..00000000 --- a/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Ammonia -# Comment : Absorption energies of the ammonia 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 6.57 - 1 1 A_1 1 1 E 8.14 - 1 1 A_1 1 2 A_1 9.31 - 1 1 A_1 1 2 A_2 9.94 - 1 1 A_1 3 1 A_2 6.29 \ No newline at end of file diff --git a/static/data/abs/ammonia_TBE-corr.dat b/static/data/abs/ammonia_TBE-corr.dat deleted file mode 100644 index 44030e78..00000000 --- a/static/data/abs/ammonia_TBE-corr.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Ammonia -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.66 93.5 0.086 false - 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 6.66 93.7 0.006 false - 1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.66 94.0 0.003 false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 6.66 93.6 0.008 false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.66 98.2 _ false diff --git a/static/data/abs/ammonia_TBE.dat b/static/data/abs/ammonia_TBE.dat deleted file mode 100644 index f3cfd076..00000000 --- a/static/data/abs/ammonia_TBE.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Ammonia -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.59 93.5 0.086 false - 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 6.59 93.7 0.006 false - 1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.59 94.0 0.003 false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 6.59 93.6 0.008 false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.59 98.2 _ false diff --git a/static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat b/static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat deleted file mode 100644 index c6eecb8c..00000000 --- a/static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Ammonia -# Comment : Absorption energies of the ammonia 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 6.48 - 1 1 A_1 1 1 E 8.08 - 1 1 A_1 1 2 A_1 9.68 - 1 1 A_1 1 2 A_2 10.41 - 1 1 A_1 3 1 A_2 6.19 diff --git a/static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat b/static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat deleted file mode 100644 index db44a545..00000000 --- a/static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Ammonia -# Comment : Absorption energies of the ammonia 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 6.64 - 1 1 A_1 1 1 E 8.22 - 1 1 A_1 1 2 A_1 9.14 - 1 1 A_1 3 1 A_2 6.35 diff --git a/static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat b/static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat deleted file mode 100644 index bd7b632e..00000000 --- a/static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Ammonia -# Comment : Absorption energies of the ammonia 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 6.59 - 1 1 A_1 1 1 E 8.16 - 1 1 A_1 1 2 A_1 9.33 - 1 1 A_1 1 2 A_2 9.96 - 1 1 A_1 3 1 A_2 6.31 \ No newline at end of file diff --git a/static/data/abs/ammonia_exp.dat b/static/data/abs/ammonia_exp.dat deleted file mode 100644 index 1c55be7d..00000000 --- a/static/data/abs/ammonia_exp.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Ammonia -# Comment : Absorption energies of the ammonia molecule from experimental datas -# code : experimental -# method : experimental -# geom : experimental -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 6.38 - 1 1 A_1 1 1 E 7.90 - 1 1 A_1 1 2 A_1 8.14 - 1 1 A_1 3 1 A_2 6.02 \ No newline at end of file diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat deleted file mode 100644 index 0a506585..00000000 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxide -# Comment : Absorption energies of the carbon monoxide 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi 8.47 - 1 1 A_1 1 1 \Sigma^- 9.99 - 1 1 A_1 1 1 \Delta 10.12 - 1 1 A_1 1 1 \Sigma^+ 10.9 - 1 1 A_1 2 1 \Sigma^+ 11.46 - 1 1 A_1 2 1 \Pi 11.63 - 1 1 A_1 1 3 \Pi 6.3 - 1 1 A_1 1 3 \Sigma^+ 8.48 - 1 1 A_1 1 3 \Delta 9.31 - 1 1 A_1 1 3 \Sigma^- 9.82 - 1 1 A_1 2 3 \Sigma^+ 10.44 diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat deleted file mode 100644 index c0ecaa81..00000000 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxide -# Comment : Absorption energies of the carbon monoxide 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi 8.49 - 1 1 A_1 1 1 \Sigma^- 9.99 - 1 1 A_1 1 1 \Delta 10.12 - 1 1 A_1 1 1 \Sigma^+ 10.94 - 1 1 A_1 2 1 \Sigma^+ 11.49 - 1 1 A_1 2 1 \Pi 11.69 - 1 1 A_1 1 3 \Pi 6.3 - 1 1 A_1 1 3 \Sigma^+ 8.45 - 1 1 A_1 1 3 \Delta 9.3 - 1 1 A_1 1 3 \Sigma^- 9.82 - 1 1 A_1 2 3 \Sigma^+ 10.45 diff --git a/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat deleted file mode 100644 index 1e8aa0b1..00000000 --- a/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Carbon monoxide -# Comment : Absorption energies of the carbon monoxide 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi 8.56 - 1 1 A_1 1 1 \Sigma^- 10.06 - 1 1 A_1 1 1 \Delta 10.17 - 1 1 A_1 1 1 \Sigma^+ 10.92 - 1 1 A_1 2 1 \Sigma^+ 11.51 - 1 1 A_1 2 1 \Pi 11.75 - 1 1 A_1 1 3 \Pi 6.28 - 1 1 A_1 1 3 \Sigma^+ 8.44 - 1 1 A_1 1 3 \Delta 9.34 - 1 1 A_1 2 3 \Sigma^+ 10.41 diff --git a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat deleted file mode 100644 index d5263633..00000000 --- a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Carbon monoxide -# Comment : Absorption energies of the carbon monoxide 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi 8.56 - 1 1 A_1 1 1 \Sigma^- 10.06 - 1 1 A_1 1 1 \Delta 10.17 - 1 1 A_1 1 1 \Sigma^+ 10.93 - 1 1 A_1 2 1 \Sigma^+ 11.51 - 1 1 A_1 2 1 \Pi 11.76 - 1 1 A_1 1 3 \Pi 6.29 - 1 1 A_1 1 3 \Sigma^+ 8.44 - 1 1 A_1 1 3 \Delta 9.34 - 1 1 A_1 2 3 \Sigma^+ 10.42 diff --git a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat deleted file mode 100644 index 9ee27b52..00000000 --- a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Carbon monoxide -# Comment : Absorption energies of the carbon monoxide 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi 8.48 - 1 1 A_1 1 1 \Sigma^- 9.93 - 1 1 A_1 1 1 \Delta 10.07 - 1 1 A_1 1 1 \Sigma^+ 10.96 - 1 1 A_1 2 1 \Sigma^+ 11.52 - 1 1 A_1 2 1 \Pi 11.72 - 1 1 A_1 1 3 \Pi 6.28 - 1 1 A_1 1 3 \Sigma^+ 8.44 - 1 1 A_1 1 3 \Delta 9.26 - 1 1 A_1 2 3 \Sigma^+ 10.48 diff --git a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat deleted file mode 100644 index 2e4d7f05..00000000 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Carbon monoxide -# Comment : Absorption energies of the carbon monoxide 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi 8.48 - 1 1 A_1 1 1 \Sigma^- 9.94 - 1 1 A_1 1 1 \Delta 10.07 - 1 1 A_1 1 1 \Sigma^+ 10.95 - 1 1 A_1 2 1 \Sigma^+ 11.51 - 1 1 A_1 2 1 \Pi 11.69 - 1 1 A_1 1 3 \Pi 6.3 - 1 1 A_1 1 3 \Sigma^+ 8.45 - 1 1 A_1 1 3 \Delta 9.26 - 1 1 A_1 2 3 \Sigma^+ 10.49 diff --git a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index 2d0ea345..00000000 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Carbon monoxide -# Comment : Absorption energies of the carbon monoxide 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi 8.49 - 1 1 A_1 1 1 \Sigma^- 9.94 - 1 1 A_1 1 1 \Delta 10.08 - 1 1 A_1 1 1 \Sigma^+ 10.99 - 1 1 A_1 2 1 \Sigma^+ 11.54 - 1 1 A_1 2 1 \Pi 11.74 - 1 1 A_1 1 3 \Pi 6.3 - 1 1 A_1 1 3 \Sigma^+ 8.42 - 1 1 A_1 1 3 \Delta 9.26 - 1 1 A_1 2 3 \Sigma^+ 10.5 diff --git a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat deleted file mode 100644 index fcfb8942..00000000 --- a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxide -# Comment : Absorption energies of the carbon monoxide 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi 8.57 - 1 1 A_1 1 1 \Sigma^- 10.05 - 1 1 A_1 1 1 \Delta 10.16 - 1 1 A_1 1 1 \Sigma^+ 10.94 - 1 1 A_1 2 1 \Sigma^+ 11.52 - 1 1 A_1 2 1 \Pi 11.76 - 1 1 A_1 1 3 \Pi 6.29 - 1 1 A_1 1 3 \Sigma^+ 8.46 - 1 1 A_1 1 3 \Delta 9.33 - 1 1 A_1 1 3 \Sigma^- 9.83 - 1 1 A_1 2 3 \Sigma^+ 10.41 diff --git a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat deleted file mode 100644 index e8a3fede..00000000 --- a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Carbon monoxide -# Comment : Absorption energies of the carbon monoxide 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi 8.5 - 1 1 A_1 1 1 \Sigma^- 9.99 - 1 1 A_1 1 1 \Delta 10.11 - 1 1 A_1 1 1 \Sigma^+ 10.96 - 1 1 A_1 2 1 \Sigma^+ 11.53 - 1 1 A_1 2 1 \Pi 11.7 - 1 1 A_1 1 3 \Pi 6.29 - 1 1 A_1 1 3 \Sigma^+ 8.49 - 1 1 A_1 1 3 \Delta 9.29 - 1 1 A_1 1 3 \Sigma^- 9.78 diff --git a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat deleted file mode 100644 index 3d2e5d54..00000000 --- a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxide -# Comment : Absorption energies of the carbon monoxide 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi 8.49 - 1 1 A_1 1 1 \Sigma^- 9.92 - 1 1 A_1 1 1 \Delta 10.06 - 1 1 A_1 1 1 \Sigma^+ 10.95 - 1 1 A_1 2 1 \Sigma^+ 11.52 - 1 1 A_1 2 1 \Pi 11.72 - 1 1 A_1 1 3 \Pi 6.28 - 1 1 A_1 1 3 \Sigma^+ 8.45 - 1 1 A_1 1 3 \Delta 9.27 - 1 1 A_1 1 3 \Sigma^- 9.8 - 1 1 A_1 2 3 \Sigma^+ 10.47 diff --git a/static/data/abs/carbon_monoxide_exp..dat b/static/data/abs/carbon_monoxide_exp..dat deleted file mode 100644 index a2e4e9a9..00000000 --- a/static/data/abs/carbon_monoxide_exp..dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxide -# Comment : Absorption energies of the carbon monoxide molecule -# code : experimental -# method : experimental -# geom : experimental -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi 8.51 - 1 1 A_1 1 1 \Sigma^- 9.88 - 1 1 A_1 1 1 \Delta 10.23 - 1 1 A_1 1 1 \Sigma^+ 10.78 - 1 1 A_1 2 1 \Sigma^+ 11.4 - 1 1 A_1 2 1 \Pi 11.53 - 1 1 A_1 1 3 \Pi 6.32 - 1 1 A_1 1 3 \Sigma^+ 8.51 - 1 1 A_1 1 3 \Delta 9.36 - 1 1 A_1 1 3 \Sigma^- 9.88 - 1 1 A_1 2 3 \Sigma^+ 10.4 diff --git a/static/data/abs/carbon_monoxyde_TBE-corr.dat b/static/data/abs/carbon_monoxyde_TBE-corr.dat deleted file mode 100644 index cfb501bc..00000000 --- a/static/data/abs/carbon_monoxyde_TBE-corr.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 93.1 0.084 false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 8.48 93.3 _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 8.48 91.8 _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 8.48 91.5 0.003 false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 8.48 92.9 0.2 false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 8.48 92.4 0.053 false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 98.7 _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.48 98.7 _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 8.48 98.4 _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 8.48 97.5 _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 8.48 98.0 _ false diff --git a/static/data/abs/carbon_monoxyde_TBE.dat b/static/data/abs/carbon_monoxyde_TBE.dat deleted file mode 100644 index 0766d36c..00000000 --- a/static/data/abs/carbon_monoxyde_TBE.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 93.1 0.084 false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 93.3 _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 91.8 _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 8.49 91.5 0.003 false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 8.49 92.9 0.2 false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 8.49 92.4 0.053 false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 98.7 _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 98.7 _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 98.4 _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 97.5 _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 8.49 98.0 _ false diff --git a/static/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat b/static/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat deleted file mode 100644 index 19611a5d..00000000 --- a/static/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyclopropene -# Comment : -# code : Dalton -# method : CC3,aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 B_1 6.72 - 1 1 A_1 1 1 B_2 6.77 - 1 1 A_1 1 3 B_2 4.34 - 1 1 A_1 1 3 B_1 6.43 diff --git a/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat deleted file mode 100644 index 70db3ade..00000000 --- a/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyclopropene -# Comment : -# code : Dalton -# method : CC3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 B_1 6.68 - 1 1 A_1 1 1 B_2 6.73 - 1 1 A_1 1 3 B_2 4.34 - 1 1 A_1 1 3 B_1 6.4 diff --git a/static/data/abs/cyclopropene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cyclopropene_CCSDT_aug-cc-pVDZ.dat deleted file mode 100644 index f8e80f42..00000000 --- a/static/data/abs/cyclopropene_CCSDT_aug-cc-pVDZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyclopropene -# Comment : -# code : MRCC -# method : CCSDT,aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 B_1 6.71 - 1 1 A_1 1 1 B_2 6.78 - 1 1 A_1 1 3 B_2 4.35 - 1 1 A_1 1 3 B_1 6.43 diff --git a/static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index e6e3a9db..00000000 --- a/static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Cyclopropene -# Comment : -# code : MRCC -# method : CCSDT,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 B_1 6.68 - 1 1 A_1 1 1 B_2 6.75 diff --git a/static/data/abs/cyclopropene_TBE-corr.dat b/static/data/abs/cyclopropene_TBE-corr.dat deleted file mode 100644 index f882d0d8..00000000 --- a/static/data/abs/cyclopropene_TBE-corr.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyclopropene -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.68 92.8 0.001 false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 95.1 0.071 false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 98.0 _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.68 98.9 _ false diff --git a/static/data/abs/cyclopropene_TBE.dat b/static/data/abs/cyclopropene_TBE.dat deleted file mode 100644 index 2ece52b9..00000000 --- a/static/data/abs/cyclopropene_TBE.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyclopropene -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)_ 92.8 0.001 false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) _ 95.1 0.071 false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) _ 98.0 _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)_ 98.9 _ false diff --git a/static/data/abs/cyclopropene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/cyclopropene_exFCI_aug-cc-pVDZ.dat deleted file mode 100644 index 2edf12bd..00000000 --- a/static/data/abs/cyclopropene_exFCI_aug-cc-pVDZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyclopropene -# Comment : -# code : MRCC -# method : exFCI,aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 B_1 6.7 - 1 1 A_1 1 1 B_2 6.82 - 1 1 A_1 1 3 B_2 4.35 - 1 1 A_1 1 3 B_1 6.43 diff --git a/static/data/abs/cyclopropene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_exFCI_aug-cc-pVTZ.dat deleted file mode 100644 index b6145983..00000000 --- a/static/data/abs/cyclopropene_exFCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyclopropene -# Comment : -# code : MRCC -# method : exFCI,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 B_1 6.6 - 1 1 A_1 1 1 B_2 6.7 - 1 1 A_1 1 3 B_2 4.38 - 1 1 A_1 1 3 B_1 6.45 diff --git a/static/data/abs/cyclopropene_exp.dat b/static/data/abs/cyclopropene_exp.dat deleted file mode 100644 index 1ec2af83..00000000 --- a/static/data/abs/cyclopropene_exp.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Cyclopropene -# Comment : -# code : experimental -# method : experimental -# geom : experimental -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 B_1 6.45 - 1 1 A_1 1 1 B_2 7.0 - 1 1 A_1 1 3 B_2 4.16 diff --git a/static/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat b/static/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat deleted file mode 100644 index 2c710b1d..00000000 --- a/static/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Diazomethane -# Comment : -# code : Dalton -# method : CC3,aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 3.1 - 1 1 A_1 1 1 B_1 5.32 - 1 1 A_1 2 1 A_1 5.8 - 1 1 A_1 1 3 A_2 2.84 - 1 1 A_1 1 3 A_1 4.05 - 1 1 A_1 1 3 B_1 5.17 - 1 1 A_1 2 3 A_1 6.83 - 1 1 A_1 1 1 A'' 0.68 diff --git a/static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat deleted file mode 100644 index 690f0a4f..00000000 --- a/static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Diazomethane -# Comment : -# code : Dalton -# method : CC3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 3.07 - 1 1 A_1 1 1 B_1 5.45 - 1 1 A_1 2 1 A_1 5.84 - 1 1 A_1 1 3 A_2 2.83 - 1 1 A_1 1 3 A_1 4.03 - 1 1 A_1 1 3 B_1 5.31 - 1 1 A_1 2 3 A_1 6.8 - 1 1 A_1 1 1 A'' 0.68 diff --git a/static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat deleted file mode 100644 index a6008fe2..00000000 --- a/static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Diazomethane -# Comment : -# code : MRCC -# method : CCSDT,aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 3.1 - 1 1 A_1 1 1 B_1 5.35 - 1 1 A_1 2 1 A_1 5.82 - 1 1 A_1 1 3 A_2 2.84 - 1 1 A_1 1 3 A_1 4.04 - 1 1 A_1 1 3 B_1 5.2 - 1 1 A_1 2 3 A_1 6.83 - 1 1 A_1 1 1 A'' 0.67 diff --git a/static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index 5a544381..00000000 --- a/static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Diazomethane -# Comment : -# code : MRCC -# method : CCSDT,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 3.07 - 1 1 A_1 1 1 B_1 5.48 - 1 1 A_1 2 1 A_1 5.86 - 1 1 A_1 1 3 A_2 2.82 - 1 1 A_1 1 3 A_1 4.02 - 1 1 A_1 1 3 B_1 5.34 - 1 1 A_1 1 1 A'' 0.67 diff --git a/static/data/abs/diazomethane_TBE-corr.dat b/static/data/abs/diazomethane_TBE-corr.dat deleted file mode 100644 index f6d0c54c..00000000 --- a/static/data/abs/diazomethane_TBE-corr.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Diazomethane -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.13 90.1 _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 3.13 93.8 0.002 false - 1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.13 91.4 0.21 false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.13 97.7 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.13 98.6 _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 3.13 98.0 _ false - 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 3.13 98.5 _ false diff --git a/static/data/abs/diazomethane_TBE.dat b/static/data/abs/diazomethane_TBE.dat deleted file mode 100644 index 8b053c69..00000000 --- a/static/data/abs/diazomethane_TBE.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Diazomethane -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 90.1 _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 3.14 93.8 0.002 false - 1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 91.4 0.21 false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 97.7 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 98.6 _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 3.14 98.0 _ false - 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 3.14 98.5 _ false diff --git a/static/data/abs/diazomethane_exFCI_aug-cc-pVDZ.dat b/static/data/abs/diazomethane_exFCI_aug-cc-pVDZ.dat deleted file mode 100644 index 115ababd..00000000 --- a/static/data/abs/diazomethane_exFCI_aug-cc-pVDZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Diazomethane -# Comment : -# code : MRCC -# method : exFCI,aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 3.09 - 1 1 A_1 1 1 B_1 5.35 - 1 1 A_1 2 1 A_1 5.79 - 1 1 A_1 1 3 A_2 2.81 - 1 1 A_1 1 3 A_1 4.03 - 1 1 A_1 1 3 B_1 5.18 - 1 1 A_1 2 3 A_1 6.81 - 1 1 A_1 1 1 A'' 0.65 diff --git a/static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat deleted file mode 100644 index 811b79be..00000000 --- a/static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Diazomethane -# Comment : -# code : MRCC -# method : exFCI,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 3.14 - 1 1 A_1 1 1 B_1 5.54 - 1 1 A_1 2 1 A_1 5.9 - 1 1 A_1 1 3 A_2 2.8 - 1 1 A_1 1 3 A_1 4.05 - 1 1 A_1 1 3 B_1 5.35 - 1 1 A_1 2 3 A_1 6.82 - 1 1 A_1 1 1 A'' 0.71 diff --git a/static/data/abs/diazomethane_exp.dat b/static/data/abs/diazomethane_exp.dat deleted file mode 100644 index 952f5d6b..00000000 --- a/static/data/abs/diazomethane_exp.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Diazomethane -# Comment : -# code : experimental -# method : experimental -# geom : experimental -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 3.14 - 1 1 A_1 2 1 A_1 5.9 diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat deleted file mode 100644 index 39f5a6b5..00000000 --- a/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Dinitrogen -# Comment : Absorption energies of the dinitrogen 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi_g 9.33 - 1 1 A_1 1 1 \Sigma_u^- 9.87 - 1 1 A_1 1 1 \Delta_u 10.27 - 1 1 A_1 1 1 \Sigma_g^+ 12.9 - 1 1 A_1 1 1 \Pi_u 13.17 - 1 1 A_1 1 1 \Sigma_u^+ 13.09 - 1 1 A_1 2 1 \Pi_u 13.42 - 1 1 A_1 1 3 \Sigma_u^+ 7.71 - 1 1 A_1 1 3 \Pi_g 8.04 - 1 1 A_1 1 3 \Delta_u 8.87 - 1 1 A_1 1 3 \Sigma_u^- 9.68 diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat deleted file mode 100644 index 078f98b2..00000000 --- a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Dinitrogen -# Comment : Absorption energies of the dinitrogen 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi_g 9.34 - 1 1 A_1 1 1 \Sigma_u^- 9.88 - 1 1 A_1 1 1 \Delta_u 10.29 - 1 1 A_1 1 1 \Sigma_g^+ 13.01 - 1 1 A_1 1 1 \Pi_u 13.22 - 1 1 A_1 1 1 \Sigma_u^+ 13.12 - 1 1 A_1 2 1 \Pi_u 13.49 - 1 1 A_1 1 3 \Sigma_u^+ 7.68 - 1 1 A_1 1 3 \Pi_g 8.04 - 1 1 A_1 1 3 \Delta_u 8.87 - 1 1 A_1 1 3 \Sigma_u^- 9.68 diff --git a/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat deleted file mode 100644 index 5169b740..00000000 --- a/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Dinitrogen -# Comment : Absorption energies of the dinitrogen 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi_g 9.41 - 1 1 A_1 1 1 \Sigma_u^- 10.05 - 1 1 A_1 1 1 \Delta_u 10.43 - 1 1 A_1 1 1 \Sigma_g^+ 13.18 - 1 1 A_1 1 1 \Pi_u 13.13 - 1 1 A_1 1 1 \Sigma_u^+ 13.11 - 1 1 A_1 2 1 \Pi_u 13.56 - 1 1 A_1 1 3 \Sigma_u^+ 7.7 - 1 1 A_1 1 3 \Pi_g 8.05 - 1 1 A_1 1 3 \Delta_u 8.96 - 1 1 A_1 1 3 \Sigma_u^- 9.75 diff --git a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat deleted file mode 100644 index 58ea1d7b..00000000 --- a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Dinitrogen -# Comment : Absorption energies of the dinitrogen 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi_g 9.41 - 1 1 A_1 1 1 \Sigma_u^- 10.06 - 1 1 A_1 1 1 \Delta_u 10.43 - 1 1 A_1 1 1 \Sigma_g^+ 13.18 - 1 1 A_1 1 1 \Pi_u 13.13 - 1 1 A_1 1 1 \Sigma_u^+ 13.11 - 1 1 A_1 2 1 \Pi_u 13.56 - 1 1 A_1 1 3 \Sigma_u^+ 7.69 - 1 1 A_1 1 3 \Pi_g 8.05 - 1 1 A_1 1 3 \Delta_u 8.96 - 1 1 A_1 1 3 \Sigma_u^- 9.75 diff --git a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat deleted file mode 100644 index c4c84b3b..00000000 --- a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Dinitrogen -# Comment : Absorption energies of the dinitrogen 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi_g 9.32 - 1 1 A_1 1 1 \Sigma_u^- 9.88 - 1 1 A_1 1 1 \Sigma_g^+ 12.97 - 1 1 A_1 1 1 \Pi_u 13.09 - 1 1 A_1 1 1 \Sigma_u^+ 13.09 - 1 1 A_1 2 1 \Pi_u 13.42 - 1 1 A_1 1 3 \Sigma_u^+ 7.7 - 1 1 A_1 1 3 \Pi_g 8.02 - 1 1 A_1 1 3 \Delta_u 8.87 - 1 1 A_1 1 3 \Sigma_u^- 9.66 diff --git a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat deleted file mode 100644 index 74886d70..00000000 --- a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat +++ /dev/null @@ -1,19 +0,0 @@ -# Molecule : Dinitrogen -# Comment : Absorption energies of the dinitrogen 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi_g 9.31 - 1 1 A_1 1 1 \Sigma_u^- 9.88 - 1 1 A_1 1 1 \Delta_u 10.28 - 1 1 A_1 1 1 \Sigma_g^+ 12.89 - 1 1 A_1 1 1 \Sigma_u^+ 13.09 - 1 1 A_1 2 1 \Pi_u 13.37 - 1 1 A_1 1 3 \Sigma_u^+ 7.71 - 1 1 A_1 1 3 \Pi_g 8.04 - 1 1 A_1 1 3 \Delta_u 8.87 diff --git a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index 4d35de57..00000000 --- a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Dinitrogen -# Comment : Absorption energies of the dinitrogen 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi_g 9.33 - 1 1 A_1 1 1 \Sigma_u^- 9.89 - 1 1 A_1 1 1 \Delta_u 10.3 - 1 1 A_1 1 1 \Sigma_g^+ 13.0 - 1 1 A_1 1 1 \Pi_u 13.14 - 1 1 A_1 1 1 \Sigma_u^+ 13.12 - 1 1 A_1 2 1 \Pi_u 13.45 - 1 1 A_1 1 3 \Sigma_u^+ 7.69 - 1 1 A_1 1 3 \Pi_g 8.03 - 1 1 A_1 1 3 \Delta_u 8.87 - 1 1 A_1 1 3 \Sigma_u^- 9.68 diff --git a/static/data/abs/dinitrogen_TBE-corr.dat b/static/data/abs/dinitrogen_TBE-corr.dat deleted file mode 100644 index 84b9a7bc..00000000 --- a/static/data/abs/dinitrogen_TBE-corr.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Dinitrogen -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 92.6 _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 97.2 _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 95.9 0.0 false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 9.33 92.2 _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 9.33 82.9 0.229 false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 9.33 92.8 0.296 false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 9.33 87.4 0.0 false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 99.3 _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 98.4 _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 99.3 _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 98.8 _ false diff --git a/static/data/abs/dinitrogen_TBE.dat b/static/data/abs/dinitrogen_TBE.dat deleted file mode 100644 index c3d6945c..00000000 --- a/static/data/abs/dinitrogen_TBE.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Dinitrogen -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 92.6 _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 97.2 _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 95.9 0.0 false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 9.34 92.2 _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 9.34 82.9 0.229 false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 9.34 92.8 0.296 false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 9.34 87.4 0.0 false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 99.3 _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 98.4 _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 99.3 _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 98.8 _ false diff --git a/static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat deleted file mode 100644 index 31b09263..00000000 --- a/static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Dinitrogen -# Comment : Absorption energies of the dinitrogen 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi_g 9.41 - 1 1 A_1 1 1 \Sigma_u^- 10.05 - 1 1 A_1 1 1 \Delta_u 10.43 - 1 1 A_1 1 1 \Sigma_g^+ 13.18 - 1 1 A_1 1 1 \Pi_u 13.12 - 1 1 A_1 1 1 \Sigma_u^+ 13.11 - 1 1 A_1 2 1 \Pi_u 13.56 - 1 1 A_1 1 3 \Sigma_u^+ 7.7 - 1 1 A_1 1 3 \Pi_g 8.05 - 1 1 A_1 1 3 \Delta_u 8.96 - 1 1 A_1 1 3 \Sigma_u^- 9.75 diff --git a/static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat deleted file mode 100644 index abd679f6..00000000 --- a/static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Dinitrogen -# Comment : Absorption energies of the dinitrogen 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi_g 9.34 - 1 1 A_1 1 1 \Sigma_u^- 9.92 - 1 1 A_1 1 1 \Delta_u 10.31 - 1 1 A_1 1 1 \Sigma_g^+ 12.89 - 1 1 A_1 1 1 \Pi_u 13.1 - 1 1 A_1 1 1 \Sigma_u^+ 13.2 - 1 1 A_1 2 1 \Pi_u 13.7 - 1 1 A_1 1 3 \Sigma_u^+ 7.74 - 1 1 A_1 1 3 \Pi_g 8.03 - 1 1 A_1 1 3 \Delta_u 8.88 - 1 1 A_1 1 3 \Sigma_u^- 9.66 diff --git a/static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat deleted file mode 100644 index 9bb86c9c..00000000 --- a/static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Dinitrogen -# Comment : Absorption energies of the dinitrogen 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi_g 9.34 - 1 1 A_1 1 1 \Sigma_u^- 9.88 - 1 1 A_1 1 1 \Delta_u 10.29 - 1 1 A_1 1 1 \Sigma_g^+ 12.98 - 1 1 A_1 1 1 \Pi_u 13.03 - 1 1 A_1 1 1 \Sigma_u^+ 13.09 - 1 1 A_1 2 1 \Pi_u 13.46 - 1 1 A_1 1 3 \Sigma_u^+ 7.7 - 1 1 A_1 1 3 \Pi_g 8.01 - 1 1 A_1 1 3 \Delta_u 8.87 - 1 1 A_1 1 3 \Sigma_u^ 9.66 diff --git a/static/data/abs/dinitrogen_exp.dat b/static/data/abs/dinitrogen_exp.dat deleted file mode 100644 index faa5dbf1..00000000 --- a/static/data/abs/dinitrogen_exp.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Dinitrogen -# Comment : Absorption energies of the dinitrogen molecule -# code : experimental -# method : experimental -# geom : experimental -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi_g 9.31 - 1 1 A_1 1 1 \Sigma_u^- 9.92 - 1 1 A_1 1 1 \Delta_u 10.27 - 1 1 A_1 1 1 \Pi_u 12.78 - 1 1 A_1 1 1 \Sigma_u^+ 12.96 - 1 1 A_1 2 1 \Pi_u 13.1 - 1 1 A_1 1 3 \Sigma_u^+ 7.75 - 1 1 A_1 1 3 \Pi_g 8.04 - 1 1 A_1 1 3 \Delta_u 8.88 - 1 1 A_1 1 3 \Sigma_u^- 9.67 \ No newline at end of file diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat deleted file mode 100644 index b87d1dce..00000000 --- a/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Ethylene -# Comment : Absorption energies of the ethylene 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 B_{3u} 7.35 - 1 1 A_1 1 1 B_{1u} 7.91 - 1 1 A_1 1 1 B_{1g} 8.03 - 1 1 A_1 1 3 B_{1u} 4.53 - 1 1 A_1 1 3 B_{3u} 7.24 - 1 1 A_1 1 3 B_{1g} 7.98 \ No newline at end of file diff --git a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat deleted file mode 100644 index 9c4d67b2..00000000 --- a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Ethylene -# Comment : Absorption energies of the ethylene 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 B_{3u} 7.3 - 1 1 A_1 1 1 B_{1u} 7.93 - 1 1 A_1 1 1 B_{1g} 7.99 - 1 1 A_1 1 3 B_{1u} 4.54 - 1 1 A_1 1 3 B_{3u} 7.18 - 1 1 A_1 1 3 B_{1g} 7.94 diff --git a/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index a7b8e6a9..00000000 --- a/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Ethylene -# Comment : Absorption energies of the ethylene 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 B_{3u} 7.37 - 1 1 A_1 1 1 B_{1u} 7.92 - 1 1 A_1 1 1 B_{1g} 8.04 - 1 1 A_1 1 3 B_{1u} 4.53 - 1 1 A_1 1 3 B_{3u} 7.25 - 1 1 A_1 1 3 B_{1g} 7.99 \ No newline at end of file diff --git a/static/data/abs/ethylene_TBE-corr.dat b/static/data/abs/ethylene_TBE-corr.dat deleted file mode 100644 index 847da031..00000000 --- a/static/data/abs/ethylene_TBE-corr.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Ethylene -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.44 95.1 0.078 false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 95.8 0.346 false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.44 95.3 _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 99.1 _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.44 98.5 _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.44 98.4 _ false diff --git a/static/data/abs/ethylene_TBE.dat b/static/data/abs/ethylene_TBE.dat deleted file mode 100644 index 6fbf967c..00000000 --- a/static/data/abs/ethylene_TBE.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Ethylene -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.4 95.1 0.078 false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.4 95.8 0.346 false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.4 95.3 _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.4 99.1 _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.4 98.5 _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.4 98.4 _ false diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat deleted file mode 100644 index 8aeb2206..00000000 --- a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Ethylene -# Comment : Absorption energies of the ethylene 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 B_{3u} 7.31 - 1 1 A_1 1 1 B_{1u} 7.93 - 1 1 A_1 1 1 B_{1g} 8.0 - 1 1 A_1 1 3 B_{1u} 4.55 - 1 1 A_1 1 3 B_{3u} 7.16 - 1 1 A_1 1 3 B_{1g} 7.93 diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat deleted file mode 100644 index 3a8769f6..00000000 --- a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Ethylene -# Comment : Absorption energies of the ethylene 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 B_{3u} 7.4 - 1 1 A_1 1 1 B_{1g} 8.07 - 1 1 A_1 1 3 B_{1u} 4.54 diff --git a/static/data/abs/ethylene_exp..dat b/static/data/abs/ethylene_exp..dat deleted file mode 100644 index a7e671c1..00000000 --- a/static/data/abs/ethylene_exp..dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Ethylene -# Comment : Absorption energies of the ethylene molecule -# code : experimental -# method : experimental -# geom : experimental -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 B_{3u} 7.11 - 1 1 A_1 1 1 B_{1u} 7.6 - 1 1 A_1 1 1 B_{1g} 7.8 - 1 1 A_1 1 3 B_{1u} 4.36 - 1 1 A_1 1 3 B_{3u} 6.98 - 1 1 A_1 1 3 B_{1g} 7.79 diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat deleted file mode 100644 index f4d8864e..00000000 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,23 +0,0 @@ -# Molecule : Formaldehyde -# Comment : Absorption energies of the formaldehyde 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 3.97 - 1 1 A_1 1 1 B_2 7.18 - 1 1 A_1 2 1 B_2 8.07 - 1 1 A_1 2 1 A_1 8.18 - 1 1 A_1 2 1 A_2 8.64 - 1 1 A_1 1 1 B_1 9.19 - 1 1 A_1 3 1 A_1 9.48 - 1 1 A_1 1 3 A_2 3.57 - 1 1 A_1 1 3 A_1 6.05 - 1 1 A_1 1 3 B_2 7.03 - 1 1 A_1 2 3 B_2 7.92 - 1 1 A_1 2 3 A_1 8.08 - 1 1 A_1 1 3 B_1 8.41 diff --git a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat deleted file mode 100644 index a2bd2f41..00000000 --- a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat +++ /dev/null @@ -1,23 +0,0 @@ -# Molecule : Formaldehyde -# Comment : Absorption energies of the formaldehyde 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 4.0 - 1 1 A_1 1 1 B_2 7.09 - 1 1 A_1 2 1 B_2 8.04 - 1 1 A_1 2 1 A_1 8.12 - 1 1 A_1 2 1 A_2 8.68 - 1 1 A_1 1 1 B_1 9.3 - 1 1 A_1 3 1 A_1 9.54 - 1 1 A_1 1 3 A_2 3.58 - 1 1 A_1 1 3 A_1 6.09 - 1 1 A_1 1 3 B_2 6.95 - 1 1 A_1 2 3 B_2 7.86 - 1 1 A_1 2 3 A_1 8.0 - 1 1 A_1 1 3 B_1 8.48 diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index 91c55464..00000000 --- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,23 +0,0 @@ -# Molecule : Formaldehyde -# Comment : Absorption energies of the formaldehyde 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 3.95 - 1 1 A_1 1 1 B_2 7.16 - 1 1 A_1 2 1 B_2 8.07 - 1 1 A_1 2 1 A_1 8.16 - 1 1 A_1 2 1 A_2 8.61 - 1 1 A_1 1 1 B_1 9.17 - 1 1 A_1 3 1 A_1 9.49 - 1 1 A_1 1 3 A_2 3.56 - 1 1 A_1 1 3 A_1 6.05 - 1 1 A_1 1 3 B_2 7.02 - 1 1 A_1 2 3 B_2 7.9 - 1 1 A_1 2 3 A_1 8.06 - 1 1 A_1 1 3 B_1 8.4 diff --git a/static/data/abs/formaldehyde_TBE-corr.dat b/static/data/abs/formaldehyde_TBE-corr.dat deleted file mode 100644 index a01dfced..00000000 --- a/static/data/abs/formaldehyde_TBE-corr.dat +++ /dev/null @@ -1,23 +0,0 @@ -# Molecule : Formaldehyde -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.97 91.5 _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 3.97 91.7 0.021 false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3p) 3.97 92.4 0.037 false - 1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 3.97 91.9 0.052 false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 3.97 91.7 _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)3.97 90.8 0.001 false - 1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 90.4 0.135 false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.97 98.1 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 99.0 _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 3.97 97.1 _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3p) 3.97 97.4 _ false - 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 3.97 97.2 _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 3.97 97.9 _ false diff --git a/static/data/abs/formaldehyde_TBE.dat b/static/data/abs/formaldehyde_TBE.dat deleted file mode 100644 index 0c8c6d0c..00000000 --- a/static/data/abs/formaldehyde_TBE.dat +++ /dev/null @@ -1,23 +0,0 @@ -# Molecule : Formaldehyde -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.98 91.5 _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 3.98 91.7 0.021 false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3p) 3.98 92.4 0.037 false - 1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 3.98 91.9 0.052 false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 3.98 91.7 _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)3.98 90.8 0.001 false - 1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.98 90.4 0.135 false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.98 98.1 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.98 99.0 _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 3.98 97.1 _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3p) 3.98 97.4 _ false - 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 3.98 97.2 _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 3.98 97.9 _ false diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat deleted file mode 100644 index ae245b43..00000000 --- a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat +++ /dev/null @@ -1,23 +0,0 @@ -# Molecule : Formaldehyde -# Comment : Absorption energies of the formaldehyde 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 3.99 - 1 1 A_1 1 1 B_2 7.11 - 1 1 A_1 2 1 B_2 8.04 - 1 1 A_1 2 1 A_1 8.12 - 1 1 A_1 2 1 A_2 8.65 - 1 1 A_1 1 1 B_1 9.29 - 1 1 A_1 3 1 A_1 9.53 - 1 1 A_1 1 3 A_2 3.58 - 1 1 A_1 1 3 A_1 6.1 - 1 1 A_1 1 3 B_2 6.95 - 1 1 A_1 2 3 B_2 7.87 - 1 1 A_1 2 3 A_1 8.01 - 1 1 A_1 1 3 B_1 8.48 diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat deleted file mode 100644 index 482da14d..00000000 --- a/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,23 +0,0 @@ -# Molecule : Formaldehyde -# Comment : Absorption energies of the formaldehyde 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 3.98 - 1 1 A_1 1 1 B_2 7.23 - 1 1 A_1 2 1 B_2 8.13 - 1 1 A_1 2 1 A_1 8.23 - 1 1 A_1 2 1 A_2 8.67 - 1 1 A_1 1 1 B_1 9.22 - 1 1 A_1 3 1 A_1 9.43 - 1 1 A_1 1 3 A_2 3.58 - 1 1 A_1 1 3 A_1 6.06 - 1 1 A_1 1 3 B_2 7.06 - 1 1 A_1 2 3 B_2 7.94 - 1 1 A_1 2 3 A_1 8.1 - 1 1 A_1 1 3 B_1 8.42 diff --git a/static/data/abs/formaldehyde_exp..dat b/static/data/abs/formaldehyde_exp..dat deleted file mode 100644 index a059e14d..00000000 --- a/static/data/abs/formaldehyde_exp..dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Formaldehyde -# Comment : Absorption energies of the formaldehyde molecule -# code : experimental -# method : experimental -# geom : experimental -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 4.07 - 1 1 A_1 1 1 B_2 7.11 - 1 1 A_1 2 1 B_2 7.97 - 1 1 A_1 2 1 A_1 8.14 - 1 1 A_1 2 1 A_2 8.37 - 1 1 A_1 1 3 A_2 3.5 - 1 1 A_1 1 3 A_1 5.86 - 1 1 A_1 1 3 B_2 6.83 - 1 1 A_1 2 3 B_2 7.79 - 1 1 A_1 2 3 A_1 7.96 diff --git a/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat b/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat deleted file mode 100644 index 4308ab3c..00000000 --- a/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Formamide -# Comment : -# code : Dalton -# method : CC3,aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A'' 5.71 - 1 1 A_1 1 1 A' 6.65 - 1 1 A_1 2 1 A' 7.63 - 1 1 A_1 3 1 A' 7.31 - 1 1 A_1 1 3 A'' 5.42 - 1 1 A_1 1 3 A' 5.83 diff --git a/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat deleted file mode 100644 index a8e728f8..00000000 --- a/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Formamide -# Comment : -# code : Dalton -# method : CC3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A'' 5.66 - 1 1 A_1 1 1 A' 6.74 - 1 1 A_1 2 1 A' 7.62 - 1 1 A_1 3 1 A' 7.4 - 1 1 A_1 1 3 A'' 5.38 - 1 1 A_1 1 3 A' 5.82 diff --git a/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat deleted file mode 100644 index 3280ff97..00000000 --- a/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Formamide -# Comment : -# code : MRCC -# method : CCSDT,aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A'' 5.68 - 1 1 A_1 1 1 A' 6.64 - 1 1 A_1 2 1 A' 7.62 - 1 1 A_1 3 1 A' 7.29 - 1 1 A_1 1 3 A'' 5.39 - 1 1 A_1 1 3 A' 5.81 diff --git a/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index 4b60b77f..00000000 --- a/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Formamide -# Comment : -# code : MRCC -# method : CCSDT,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A'' 5.63 - 1 1 A_1 1 1 A' 6.74 - 1 1 A_1 3 1 A' 7.38 diff --git a/static/data/abs/formamide_TBE-corr.dat b/static/data/abs/formamide_TBE-corr.dat deleted file mode 100644 index e4cfb91a..00000000 --- a/static/data/abs/formamide_TBE-corr.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Formamide -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.63 90.8 0.0 false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 5.63 88.6 0.001 false - 1 1 A_1 1 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 89.3 0.251 false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3p) 5.63 89.6 0.111 false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.63 97.7 _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 98.2 _ false diff --git a/static/data/abs/formamide_TBE.dat b/static/data/abs/formamide_TBE.dat deleted file mode 100644 index 30282b27..00000000 --- a/static/data/abs/formamide_TBE.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Formamide -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) _ 90.8 0.0 false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) _ 88.6 0.001 false - 1 1 A_1 1 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) _ 89.3 0.251 false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3p) _ 89.6 0.111 false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) _ 97.7 _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) _ 98.2 _ false diff --git a/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat deleted file mode 100644 index 02de802d..00000000 --- a/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Formamide -# Comment : -# code : MRCC -# method : exFCI,aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A'' 5.7 - 1 1 A_1 1 1 A' 6.67 - 1 1 A_1 2 1 A' 7.64 - 1 1 A_1 1 3 A'' 5.42 - 1 1 A_1 1 3 A' 5.82 diff --git a/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat b/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat deleted file mode 100644 index 4e8cda51..00000000 --- a/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Formamide -# Comment : -# code : MRCC -# method : exFCI,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A'' 5.7 - 1 1 A_1 2 1 A' 7.63 - 1 1 A_1 1 3 A'' 5.4 - 1 1 A_1 1 3 A' 5.7 diff --git a/static/data/abs/formamide_exp.dat b/static/data/abs/formamide_exp.dat deleted file mode 100644 index e15d23fb..00000000 --- a/static/data/abs/formamide_exp.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Formamide -# Comment : -# code : experimental -# method : experimental -# geom : experimental -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A'' 5.8 - 1 1 A_1 1 1 A' 6.35 - 1 1 A_1 2 1 A' 7.37 - 1 1 A_1 3 1 A' 7.73 - 1 1 A_1 1 3 A'' 5.2 diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat deleted file mode 100644 index f6519cc6..00000000 --- a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hydrogen chloride -# Comment : Absorption energies of the hydrogen chloride molecule -# code : Dalton -# method : CC3,aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi 7.82 diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat deleted file mode 100644 index 0b22cadb..00000000 --- a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hydrogen chloride -# Comment : Absorption energies of the hydrogen chloride 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi 7.89 diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat deleted file mode 100644 index c1c183d6..00000000 --- a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hydrogen chloride -# Comment : Absorption energies of the hydrogen chloride 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi 7.84 diff --git a/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat deleted file mode 100644 index a61cb8cf..00000000 --- a/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hydrogen chloride -# Comment : Absorption energies of the hydrogen chloride 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi 7.82 diff --git a/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat deleted file mode 100644 index 1702fb43..00000000 --- a/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hydrogen chloride -# Comment : Absorption energies of the hydrogen chloride 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi 7.82 diff --git a/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat deleted file mode 100644 index 0cd06775..00000000 --- a/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hydrogen chloride -# Comment : Absorption energies of the hydrogen chloride 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi 7.84 \ No newline at end of file diff --git a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat deleted file mode 100644 index 6b88d694..00000000 --- a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hydrogen chloride -# Comment : Absorption energies of the hydrogen chloride 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi 7.81 \ No newline at end of file diff --git a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat deleted file mode 100644 index b65b4833..00000000 --- a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hydrogen chloride -# Comment : Absorption energies of the hydrogen chloride 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi 7.88 \ No newline at end of file diff --git a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index ac3db1bf..00000000 --- a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hydrogen chloride -# Comment : Absorption energies of the hydrogen chloride 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi 7.83 \ No newline at end of file diff --git a/static/data/abs/hydrogen_chloride_TBE-corr.dat b/static/data/abs/hydrogen_chloride_TBE-corr.dat deleted file mode 100644 index f3bd6785..00000000 --- a/static/data/abs/hydrogen_chloride_TBE-corr.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hydrogen chloride -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.86 94.3 0.056 false diff --git a/static/data/abs/hydrogen_chloride_TBE.dat b/static/data/abs/hydrogen_chloride_TBE.dat deleted file mode 100644 index e82bf290..00000000 --- a/static/data/abs/hydrogen_chloride_TBE.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hydrogen chloride -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.84 94.3 0.056 false diff --git a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat deleted file mode 100644 index 552e91a1..00000000 --- a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hydrogen chloride -# Comment : Absorption energies of the hydrogen chloride 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi 7.82 diff --git a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat deleted file mode 100644 index cc68f681..00000000 --- a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hydrogen chloride -# Comment : Absorption energies of the hydrogen chloride 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi 7.88 diff --git a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat deleted file mode 100644 index 4bc6f511..00000000 --- a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hydrogen chloride -# Comment : Absorption energies of the hydrogen chloride 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 \Pi 7.84 diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat deleted file mode 100644 index cb1ea19b..00000000 --- a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Hydrogen sulfide -# Comment : Absorption energies of the hydrogen sulfide molecule -# code : Dalton -# method : CC3,aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 6.29 - 1 1 A_1 1 1 B_1 6.10 - 1 1 A_1 3 1 A_2 5.91 - 1 1 A_1 3 1 B_1 5.75 diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat deleted file mode 100644 index 254704bb..00000000 --- a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Hydrogen sulfide -# Comment : Absorption energies of the hydrogen sulfide 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 6.16 - 1 1 A_1 1 1 B_1 6.29 - 1 1 A_1 3 1 A_2 5.80 - 1 1 A_1 3 1 B_1 5.93 diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat deleted file mode 100644 index 0bacca6d..00000000 --- a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Hydrogen sulfide -# Comment : Absorption energies of the hydrogen sulfide 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 6.19 - 1 1 A_1 1 1 B_1 6.24 - 1 1 A_1 3 1 A_2 5.82 - 1 1 A_1 3 1 B_1 5.88 diff --git a/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat deleted file mode 100644 index af310160..00000000 --- a/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Hydrogen sulfide -# Comment : Absorption energies of the hydrogen sulfide 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 6.29 - 1 1 A_1 1 1 B_1 6.10 - 1 1 A_1 3 1 A_2 5.90 - 1 1 A_1 3 1 B_1 5.75 diff --git a/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat deleted file mode 100644 index 2d33b158..00000000 --- a/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Hydrogen sulfide -# Comment : Absorption energies of the hydrogen sulfide 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 6.29 - 1 1 A_1 1 1 B_1 6.10 - 1 1 A_1 3 1 A_2 5.90 - 1 1 A_1 3 1 B_1 5.75 diff --git a/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat deleted file mode 100644 index d3394244..00000000 --- a/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Hydrogen sulfide -# Comment : Absorption energies of the hydrogen sulfide 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 6.18 - 1 1 A_1 1 1 B_1 6.24 - 1 1 A_1 3 1 A_2 5.81 - 1 1 A_1 3 1 B_1 5.88 \ No newline at end of file diff --git a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat deleted file mode 100644 index 2ee87c95..00000000 --- a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Hydrogen sulfide -# Comment : Absorption energies of the hydrogen sulfide 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 6.29 - 1 1 A_1 1 1 B_1 6.10 - 1 1 A_1 3 1 A_2 5.90 - 1 1 A_1 3 1 B_1 5.75 \ No newline at end of file diff --git a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat deleted file mode 100644 index 48a99571..00000000 --- a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Hydrogen sulfide -# Comment : Absorption energies of the hydrogen sulfide 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 6.15 - 1 1 A_1 1 1 B_1 6.29 - 1 1 A_1 3 1 A_2 5.79 - 1 1 A_1 3 1 B_1 5.93 \ No newline at end of file diff --git a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index 5517fca2..00000000 --- a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Hydrogen sulfide -# Comment : Absorption energies of the hydrogen sulfide 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 6.18 - 1 1 A_1 1 1 B_1 6.24 - 1 1 A_1 3 1 A_2 5.81 - 1 1 A_1 3 1 B_1 5.88 \ No newline at end of file diff --git a/static/data/abs/hydrogen_sulfide_TBE-corr.dat b/static/data/abs/hydrogen_sulfide_TBE-corr.dat deleted file mode 100644 index 31df4b0e..00000000 --- a/static/data/abs/hydrogen_sulfide_TBE-corr.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Hydrogen sulfide -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.1 94.6 _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.1 94.3 0.063 false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 6.1 98.7 _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 6.1 98.4 _ false diff --git a/static/data/abs/hydrogen_sulfide_TBE.dat b/static/data/abs/hydrogen_sulfide_TBE.dat deleted file mode 100644 index 2fd02004..00000000 --- a/static/data/abs/hydrogen_sulfide_TBE.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Hydrogen sulfide -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.18 94.6 _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.18 94.3 0.063 false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 6.18 98.7 _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 6.18 98.4 _ false diff --git a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat deleted file mode 100644 index 57b2f83b..00000000 --- a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Hydrogen sulfide -# Comment : Absorption energies of the hydrogen sulfide 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 6.29 - 1 1 A_1 1 1 B_1 6.10 - 1 1 A_1 3 1 A_2 5.90 - 1 1 A_1 3 1 B_1 5.75 diff --git a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat deleted file mode 100644 index c9c4dbe4..00000000 --- a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Hydrogen sulfide -# Comment : Absorption energies of the hydrogen sulfide 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 6.15 - 1 1 A_1 1 1 B_1 6.29 - 1 1 A_1 3 1 A_2 5.79 - 1 1 A_1 3 1 B_1 5.93 diff --git a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat deleted file mode 100644 index 821c16fa..00000000 --- a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Hydrogen sulfide -# Comment : Absorption energies of the hydrogen sulfide 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) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 6.18 - 1 1 A_1 1 1 B_1 6.24 - 1 1 A_1 3 1 A_2 5.81 - 1 1 A_1 3 1 B_1 5.89 diff --git a/static/data/abs/hydrogen_sulfide_exp.dat b/static/data/abs/hydrogen_sulfide_exp.dat deleted file mode 100644 index 2e31f079..00000000 --- a/static/data/abs/hydrogen_sulfide_exp.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hydrogen sulfide -# Comment : Absorption energies of the hydrogen sulfide molecule from experimental datas -# code : experimental -# method : experimental -# geom : experimental -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 B_1 6.24 diff --git a/static/data/abs/ketene_CC3_aug-cc-pVDZ.dat b/static/data/abs/ketene_CC3_aug-cc-pVDZ.dat deleted file mode 100644 index b5563d31..00000000 --- a/static/data/abs/ketene_CC3_aug-cc-pVDZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Ketene -# Comment : -# code : Dalton -# method : CC3,aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 3.89 - 1 1 A_1 1 1 B_1 5.83 - 1 1 A_1 2 1 A_2 7.05 - 1 1 A_1 1 3 A_2 3.79 - 1 1 A_1 1 3 A_1 5.62 - 1 1 A_1 1 3 B_1 5.63 - 1 1 A_1 2 3 A_2 7.01 - 1 1 A_1 1 1 A''[\mathrm{F}]1.0 diff --git a/static/data/abs/ketene_CC3_aug-cc-pVTZ.dat b/static/data/abs/ketene_CC3_aug-cc-pVTZ.dat deleted file mode 100644 index c24411fe..00000000 --- a/static/data/abs/ketene_CC3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Ketene -# Comment : -# code : Dalton -# method : CC3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 3.88 - 1 1 A_1 1 1 B_1 5.96 - 1 1 A_1 2 1 A_2 7.16 - 1 1 A_1 1 3 A_2 3.78 - 1 1 A_1 1 3 A_1 5.61 - 1 1 A_1 1 3 B_1 5.76 - 1 1 A_1 2 3 A_2 7.12 - 1 1 A_1 1 1 A''[\mathrm{F}]1.0 diff --git a/static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat deleted file mode 100644 index 0fd6b69f..00000000 --- a/static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Ketene -# Comment : -# code : MRCC -# method : CCSDT,aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 3.88 - 1 1 A_1 1 1 B_1 5.86 - 1 1 A_1 2 1 A_2 7.09 - 1 1 A_1 1 3 A_2 3.78 - 1 1 A_1 1 3 A_1 5.61 - 1 1 A_1 1 3 B_1 5.66 - 1 1 A_1 2 3 A_2 7.05 - 1 1 A_1 1 1 A''[\mathrm{F}]0.99 diff --git a/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index da69eefa..00000000 --- a/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Ketene -# Comment : -# code : MRCC -# method : CCSDT,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 3.87 - 1 1 A_1 1 1 B_1 5.99 - 1 1 A_1 2 1 A_2 7.2 - 1 1 A_1 1 3 A_2 3.78 - 1 1 A_1 1 3 A_1 5.6 - 1 1 A_1 1 3 B_1 5.8 - 1 1 A_1 2 3 A_2 7.17 - 1 1 A_1 1 1 A''[\mathrm{F}]1.0 diff --git a/static/data/abs/ketene_TBE-corr.dat b/static/data/abs/ketene_TBE-corr.dat deleted file mode 100644 index 046daa09..00000000 --- a/static/data/abs/ketene_TBE-corr.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Ketene -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 91.0 _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 3.86 93.9 0.035 false - 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 3.86 94.4 _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.86 91.0 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 98.6 _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 3.86 98.1 _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 3.86 94.4 _ false diff --git a/static/data/abs/ketene_TBE.dat b/static/data/abs/ketene_TBE.dat deleted file mode 100644 index 4bd40e4c..00000000 --- a/static/data/abs/ketene_TBE.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Ketene -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 91.0 _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 3.86 93.9 0.035 false - 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 3.86 94.4 _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.86 91.0 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 98.6 _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 3.86 98.1 _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 3.86 94.4 _ false diff --git a/static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat deleted file mode 100644 index 22a0a804..00000000 --- a/static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Ketene -# Comment : -# code : MRCC -# method : exFCI,aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 3.84 - 1 1 A_1 1 1 B_1 5.88 - 1 1 A_1 2 1 A_2 7.08 - 1 1 A_1 1 3 A_2 3.79 - 1 1 A_1 1 3 A_1 5.64 - 1 1 A_1 1 3 B_1 5.68 - 1 1 A_1 2 3 A_2 7.07 - 1 1 A_1 1 1 A''[\mathrm{F}]0.96 diff --git a/static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat deleted file mode 100644 index 2ec8e85f..00000000 --- a/static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Ketene -# Comment : -# code : MRCC -# method : exFCI,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 3.86 - 1 1 A_1 1 1 B_1 6.01 - 1 1 A_1 2 1 A_2 7.18 - 1 1 A_1 1 3 A_2 3.77 - 1 1 A_1 1 3 A_1 5.61 - 1 1 A_1 1 3 B_1 5.79 - 1 1 A_1 2 3 A_2 7.12 - 1 1 A_1 1 1 A''[\mathrm{F}]1.0 diff --git a/static/data/abs/ketene_exp.dat b/static/data/abs/ketene_exp.dat deleted file mode 100644 index 3f471e20..00000000 --- a/static/data/abs/ketene_exp.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Ketene -# Comment : -# code : experimental -# method : experimental -# geom : experimental -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 3.7 - 1 1 A_1 1 1 B_1 5.86 - 1 1 A_1 1 3 A_2 3.8 - 1 1 A_1 1 3 A_1 5.0 - 1 1 A_1 1 3 B_1 5.8 diff --git a/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat deleted file mode 100644 index 282ba247..00000000 --- a/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Methanimine -# Comment : Absorption energies of the methanimine 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A'' 5.2 - 1 1 A_1 1 3 A'' 4.61 diff --git a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat deleted file mode 100644 index d67f8fa1..00000000 --- a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Methanimine -# Comment : Absorption energies of the methanimine 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A'' 5.25 - 1 1 A_1 1 3 A'' 4.63 diff --git a/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index b3b6d6e3..00000000 --- a/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Methanimine -# Comment : Absorption energies of the methanimine 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A'' 5.19 - 1 1 A_1 1 3 A'' 4.61 diff --git a/static/data/abs/methanimine_TBE-corr.dat b/static/data/abs/methanimine_TBE-corr.dat deleted file mode 100644 index 79479653..00000000 --- a/static/data/abs/methanimine_TBE-corr.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Methanimine -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 5.21 90.7 0.003 false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 5.21 98.1 _ false diff --git a/static/data/abs/methanimine_TBE.dat b/static/data/abs/methanimine_TBE.dat deleted file mode 100644 index 3dcc38b4..00000000 --- a/static/data/abs/methanimine_TBE.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Methanimine -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 5.23 90.7 0.003 false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 5.23 98.1 _ false diff --git a/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat b/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat deleted file mode 100644 index dce85902..00000000 --- a/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Methanimine -# Comment : Absorption energies of the methanimine 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A'' 5.25 - 1 1 A_1 1 3 A'' 4.63 diff --git a/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat b/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat deleted file mode 100644 index 4dc9c649..00000000 --- a/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Methanimine -# Comment : Absorption energies of the methanimine 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A'' 5.23 - 1 1 A_1 1 3 A'' 4.65 diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat deleted file mode 100644 index ebfd39c6..00000000 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Nitrosomethane -# Comment : -# code : Dalton -# method : CC3,aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A'' 2.0 - 1 1 A_1 1 1 A' 5.75 - 1 1 A_1 2 1 A' 6.2 - 1 1 A_1 1 3 A'' 1.13 - 1 1 A_1 1 3 A' 5.54 - 1 1 A_1 2 1 A'' 1.7 diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat deleted file mode 100644 index c6f40c63..00000000 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Nitrosomethane -# Comment : -# code : Dalton -# method : CC3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A'' 1.96 - 1 1 A_1 1 1 A' 5.76 - 1 1 A_1 2 1 A' 6.31 - 1 1 A_1 1 3 A'' 1.14 - 1 1 A_1 1 3 A' 5.51 - 1 1 A_1 2 1 A'' 1.69 diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat deleted file mode 100644 index bbcddf32..00000000 --- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Nitrosomethane -# Comment : -# code : MRCC -# method : CCSDT,aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A'' 1.98 - 1 1 A_1 1 1 A' 5.26 - 1 1 A_1 2 1 A' 6.19 - 1 1 A_1 1 3 A'' 1.12 - 1 1 A_1 1 3 A' 5.54 - 1 1 A_1 2 1 A'' 1.69 diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index 1021a21f..00000000 --- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Nitrosomethane -# Comment : -# code : MRCC -# method : CCSDT,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A'' 1.95 - 1 1 A_1 1 1 A' 5.29 - 1 1 A_1 2 1 A' 6.3 - 1 1 A_1 1 3 A'' 1.13 - 1 1 A_1 2 1 A'' 1.66 diff --git a/static/data/abs/nitrosomethane_TBE-corr.dat b/static/data/abs/nitrosomethane_TBE-corr.dat deleted file mode 100644 index c259f546..00000000 --- a/static/data/abs/nitrosomethane_TBE-corr.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Nitrosomethane -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.95 93.0 0.0 false - 1 1 A_1 1 1 A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)1.95 2.5 0.0 false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 1.95 90.8 0.006 false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.95 98.4 _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 1.95 98.9 _ false diff --git a/static/data/abs/nitrosomethane_TBE.dat b/static/data/abs/nitrosomethane_TBE.dat deleted file mode 100644 index d642fa23..00000000 --- a/static/data/abs/nitrosomethane_TBE.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Nitrosomethane -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) _ 93.0 0.0 false - 1 1 A_1 1 1 A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)_ 2.5 0.0 false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) _ 90.8 0.006 false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) _ 98.4 _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) _ 98.9 _ false diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat deleted file mode 100644 index fa3ce689..00000000 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Nitrosomethane -# Comment : -# code : MRCC -# method : exFCI,aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A'' 1.99 - 1 1 A_1 1 1 A' 4.81 - 1 1 A_1 2 1 A' 6.29 - 1 1 A_1 1 3 A'' 1.15 - 1 1 A_1 1 3 A' 5.56 - 1 1 A_1 2 1 A'' 1.7 diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat deleted file mode 100644 index e5e07a7b..00000000 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Nitrosomethane -# Comment : -# code : MRCC -# method : exFCI,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A'' 2.0 - 1 1 A_1 1 1 A' 4.72 - 1 1 A_1 2 1 A' 6.4 - 1 1 A_1 1 3 A'' 1.16 - 1 1 A_1 1 3 A' 5.6 - 1 1 A_1 2 1 A'' 1.7 diff --git a/static/data/abs/nitrosomethane_exp.dat b/static/data/abs/nitrosomethane_exp.dat deleted file mode 100644 index 63eb0a70..00000000 --- a/static/data/abs/nitrosomethane_exp.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Nitrosomethane -# Comment : -# code : experimental -# method : experimental -# geom : experimental -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A'' 1.83 diff --git a/static/data/abs/streptocyanine-c1_TBE-corr.dat b/static/data/abs/streptocyanine-c1_TBE-corr.dat deleted file mode 100644 index 34ffa775..00000000 --- a/static/data/abs/streptocyanine-c1_TBE-corr.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Streptocyanine-C1 -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.12 88.7 0.347 false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.12 98.3 _ false diff --git a/static/data/abs/streptocyanine-c1_TBE.dat b/static/data/abs/streptocyanine-c1_TBE.dat deleted file mode 100644 index b2652eac..00000000 --- a/static/data/abs/streptocyanine-c1_TBE.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Streptocyanine-C1 -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) _ 88.7 0.347 false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) _ 98.3 _ false diff --git a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat deleted file mode 100644 index d4db6044..00000000 --- a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Thioformaldehyde -# Comment : Absorption energies of the thioformaldehyde 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 2.23 - 1 1 A_1 1 1 B_2 5.91 - 1 1 A_1 2 1 A_1 6.48 - 1 1 A_1 1 3 A_2 1.94 - 1 1 A_1 1 3 A_1 3.38 - 1 1 A_1 1 3 B_2 5.72 diff --git a/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat deleted file mode 100644 index 33791ed9..00000000 --- a/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Thioformaldehyde -# Comment : Absorption energies of the thioformaldehyde 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 2.26 - 1 1 A_1 1 1 B_2 5.82 - 1 1 A_1 2 1 A_1 6.51 - 1 1 A_1 1 3 A_2 1.96 - 1 1 A_1 1 3 A_1 3.44 - 1 1 A_1 1 3 B_2 5.65 diff --git a/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index 6646c441..00000000 --- a/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Thioformaldehyde -# Comment : Absorption energies of the thioformaldehyde 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 2.21 - 1 1 A_1 1 1 B_2 5.89 - 1 1 A_1 2 1 A_1 6.47 - 1 1 A_1 1 3 A_2 1.93 - 1 1 A_1 1 3 A_1 3.38 - 1 1 A_1 1 3 B_2 5.71 diff --git a/static/data/abs/thioformaldehyde_TBE-corr.dat b/static/data/abs/thioformaldehyde_TBE-corr.dat deleted file mode 100644 index 4baa4d1b..00000000 --- a/static/data/abs/thioformaldehyde_TBE-corr.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Thioformaldehyde -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.2 89.3 _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 2.2 92.3 0.012 false - 1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.2 90.8 0.178 false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.2 97.7 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.2 98.9 _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 2.2 97.6 _ false diff --git a/static/data/abs/thioformaldehyde_TBE.dat b/static/data/abs/thioformaldehyde_TBE.dat deleted file mode 100644 index 93be31d6..00000000 --- a/static/data/abs/thioformaldehyde_TBE.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Thioformaldehyde -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 89.3 _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 2.22 92.3 0.012 false - 1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.22 90.8 0.178 false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 97.7 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.22 98.9 _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 2.22 97.6 _ false diff --git a/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVDZ.dat deleted file mode 100644 index ca1c8d91..00000000 --- a/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVDZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Thioformaldehyde -# Comment : Absorption energies of the thioformaldehyde 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 2.26 - 1 1 A_1 1 1 B_2 5.83 - 1 1 A_1 2 1 A_1 6.5 - 1 1 A_1 1 3 A_2 1.97 - 1 1 A_1 1 3 A_1 3.45 - 1 1 A_1 1 3 B_2 5.66 diff --git a/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVTZ.dat deleted file mode 100644 index 4c1fce6d..00000000 --- a/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Thioformaldehyde -# Comment : Absorption energies of the thioformaldehyde 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 A_2 2.22 - 1 1 A_1 1 1 B_2 5.96 - 1 1 A_1 2 1 A_1 6.4 - 1 1 A_1 1 3 A_2 1.94 - 1 1 A_1 1 3 A_1 3.43 - 1 1 A_1 1 3 B_2 5.6 diff --git a/static/data/abs/thioformaldehyde_exp.dat b/static/data/abs/thioformaldehyde_exp.dat deleted file mode 100644 index c89f8927..00000000 --- a/static/data/abs/thioformaldehyde_exp.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Thioformaldehyde -# Comment : Absorption energies of the thioformaldehyde molecule -# code : experimental -# method : experimental -# geom : experimental -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 B_2 5.85 - 1 1 A_1 2 1 A_1 6.2 - 1 1 A_1 1 3 A_1 3.28 diff --git a/static/data/abs/water_CC3_aug-cc-pVDZ.dat b/static/data/abs/water_CC3_aug-cc-pVDZ.dat deleted file mode 100644 index 73a001d7..00000000 --- a/static/data/abs/water_CC3_aug-cc-pVDZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Water -# Comment : Absorption energies of the water molecule -# code : Dalton -# method : CC3,aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 B_1 7.51 - 1 1 A_1 1 1 A_2 9.29 - 1 1 A_1 1 2 A_1 9.92 - 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/abs/water_CC3_aug-cc-pVQZ.dat b/static/data/abs/water_CC3_aug-cc-pVQZ.dat deleted file mode 100644 index 7e06e411..00000000 --- a/static/data/abs/water_CC3_aug-cc-pVQZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# 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) -####################### ####################### ############ -# Number Spin Symm Number Spin 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_CC3_aug-cc-pVTZ.dat b/static/data/abs/water_CC3_aug-cc-pVTZ.dat deleted file mode 100644 index 11452673..00000000 --- a/static/data/abs/water_CC3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# 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) -####################### ####################### ############ -# Number Spin Symm Number Spin 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_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat deleted file mode 100644 index 0deb7cad..00000000 --- a/static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# 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) -####################### ####################### ############ -# Number Spin Symm Number Spin 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_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat deleted file mode 100644 index c7ac8256..00000000 --- a/static/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# 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) -####################### ####################### ############ -# Number Spin Symm Number Spin 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 deleted file mode 100644 index e1fdd956..00000000 --- a/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# 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) -####################### ####################### ############ -# Number Spin Symm Number Spin 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 deleted file mode 100644 index 5f71ee6a..00000000 --- a/static/data/abs/water_CCSDT_aug-cc-pVDZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# 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) -####################### ####################### ############ -# Number Spin Symm Number Spin 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-pVQZ.dat b/static/data/abs/water_CCSDT_aug-cc-pVQZ.dat deleted file mode 100644 index e816a29d..00000000 --- a/static/data/abs/water_CCSDT_aug-cc-pVQZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# 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) -####################### ####################### ############ -# Number Spin Symm Number Spin 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_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index 8b2c984f..00000000 --- a/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# 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) -####################### ####################### ############ -# Number Spin Symm Number Spin 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/abs/water_exFCI_aug-cc-pVDZ.dat b/static/data/abs/water_exFCI_aug-cc-pVDZ.dat deleted file mode 100644 index 61de152a..00000000 --- a/static/data/abs/water_exFCI_aug-cc-pVDZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# 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) -####################### ####################### ############ -# Number Spin Symm Number Spin 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-pVQZ.dat b/static/data/abs/water_exFCI_aug-cc-pVQZ.dat deleted file mode 100644 index 1e29ee0e..00000000 --- a/static/data/abs/water_exFCI_aug-cc-pVQZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# 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) -####################### ####################### ############ -# Number Spin Symm Number Spin 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 diff --git a/static/data/abs/water_exFCI_aug-cc-pVTZ.dat b/static/data/abs/water_exFCI_aug-cc-pVTZ.dat deleted file mode 100644 index 079106ca..00000000 --- a/static/data/abs/water_exFCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# 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) -####################### ####################### ############ -# Number Spin Symm Number Spin 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/abs/water_exp.dat b/static/data/abs/water_exp.dat deleted file mode 100644 index c6594e6f..00000000 --- a/static/data/abs/water_exp.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Water -# Comment : Absorption energies of the water molecule from experimental datas -# code : experimental -# method : experimental -# geom : experimental -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############ -# Number Spin Symm Number Spin Symm E_abs - 1 1 A_1 1 1 B_1 7.41 - 1 1 A_1 1 1 A_2 9.20 - 1 1 A_1 1 2 A_1 9.67 - 1 1 A_1 1 3 B_1 7.20 - 1 1 A_1 3 1 A_2 8.90 - 1 1 A_1 3 1 A_1 9.46 diff --git a/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat deleted file mode 100644 index 41edee80..00000000 --- a/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Acetylene -# Comment : Fluorescence energies of the acetylene molecule -# code : Dalton -# method : CC3,aug-cc-pVTZ -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_fluo - 1 1 A_1 1 1 A_u 3.64 - 1 1 A_1 1 1 A_2 3.84 diff --git a/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat deleted file mode 100644 index 8cb14c08..00000000 --- a/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Acetylene -# Comment : Fluorescence energies of the acetylene molecule -# code : MRCC -# method : CCSDTQ,aug-cc-pVDZ -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_fluo - 1 1 A_1 1 1 A_u 3.7 - 1 1 A_1 1 1 A_2 3.93 diff --git a/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index 5836a1f2..00000000 --- a/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Acetylene -# Comment : Fluorescence energies of the acetylene molecule -# code : MRCC -# method : CCSDT,aug-cc-pVTZ -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_fluo - 1 1 A_1 1 1 A_u 3.66 - 1 1 A_1 1 1 A_2 3.86 diff --git a/static/data/fluo/acetylene_TBE-corr.dat b/static/data/fluo/acetylene_TBE-corr.dat deleted file mode 100644 index fe8ed6d4..00000000 --- a/static/data/fluo/acetylene_TBE-corr.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Acetylene -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.63 95.6 _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.63 95.5 _ false diff --git a/static/data/fluo/acetylene_TBE.dat b/static/data/fluo/acetylene_TBE.dat deleted file mode 100644 index 39e281d9..00000000 --- a/static/data/fluo/acetylene_TBE.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Acetylene -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 95.6 _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 95.5 _ false diff --git a/static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat deleted file mode 100644 index d2a8ce46..00000000 --- a/static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Acetylene -# Comment : Fluorescence energies of the acetylene molecule -# code : MRCC -# method : exFCI,aug-cc-pVDZ -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_fluo - 1 1 A_1 1 1 A_u 3.71 - 1 1 A_1 1 1 A_2 3.93 diff --git a/static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat deleted file mode 100644 index 02b121c8..00000000 --- a/static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Acetylene -# Comment : Fluorescence energies of the acetylene molecule -# code : MRCC -# method : exFCI,aug-cc-pVTZ -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_fluo - 1 1 A_1 1 1 A_u 3.64 - 1 1 A_1 1 1 A_2 3.85 diff --git a/static/data/fluo/diazomethane_TBE-corr.dat b/static/data/fluo/diazomethane_TBE-corr.dat deleted file mode 100644 index bc4eb309..00000000 --- a/static/data/fluo/diazomethane_TBE-corr.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Diazomethane -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.7 87.4 _ false diff --git a/static/data/fluo/diazomethane_TBE.dat b/static/data/fluo/diazomethane_TBE.dat deleted file mode 100644 index 695c65ee..00000000 --- a/static/data/fluo/diazomethane_TBE.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Diazomethane -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.71 87.4 _ false diff --git a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat deleted file mode 100644 index 9819d19b..00000000 --- a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Formaldehyde -# Comment : Fluores cence energies of the formaldehyde molecule -# code : Dalton -# method : CC3,aug-cc-pVTZ -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_fluo - 1 1 A_1 1 1 A'' 2.84 diff --git a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat deleted file mode 100644 index 372d3701..00000000 --- a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Formaldehyde -# Comment : Fluores cence energies of the formaldehyde molecule -# code : MRCC -# method : CCSDTQ,aug-cc-pVDZ -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_fluo - 1 1 A_1 1 1 A'' 2.86 diff --git a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index 204c474f..00000000 --- a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Formaldehyde -# Comment : Fluores cence energies of the formaldehyde molecule -# code : MRCC -# method : CCSDT,aug-cc-pVTZ -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_fluo - 1 1 A_1 1 1 A'' 2.82 diff --git a/static/data/fluo/formaldehyde_TBE-corr.dat b/static/data/fluo/formaldehyde_TBE-corr.dat deleted file mode 100644 index 88e6679f..00000000 --- a/static/data/fluo/formaldehyde_TBE-corr.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Formaldehyde -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 2.8 87.8 _ false diff --git a/static/data/fluo/formaldehyde_TBE.dat b/static/data/fluo/formaldehyde_TBE.dat deleted file mode 100644 index 5b61edd1..00000000 --- a/static/data/fluo/formaldehyde_TBE.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Formaldehyde -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 2.8 87.8 _ false diff --git a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat deleted file mode 100644 index 8afbe8a0..00000000 --- a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Formaldehyde -# Comment : Fluores cence energies of the formaldehyde molecule -# code : MRCC -# method : exFCI,aug-cc-pVDZ -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_fluo - 1 1 A_1 1 1 A'' 2.86 diff --git a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat deleted file mode 100644 index b8981e92..00000000 --- a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Formaldehyde -# Comment : Fluores cence energies of the formaldehyde molecule -# code : MRCC -# method : exFCI,aug-cc-pVTZ -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_fluo - 1 1 A_1 1 1 A'' 2.8 diff --git a/static/data/fluo/ketene_TBE-corr.dat b/static/data/fluo/ketene_TBE-corr.dat deleted file mode 100644 index 3630b2fd..00000000 --- a/static/data/fluo/ketene_TBE-corr.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Ketene -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 1.0 87.9 _ false diff --git a/static/data/fluo/ketene_TBE.dat b/static/data/fluo/ketene_TBE.dat deleted file mode 100644 index cc22ead1..00000000 --- a/static/data/fluo/ketene_TBE.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Ketene -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 1.0 87.9 _ false diff --git a/static/data/fluo/nitrosomethane_TBE-corr.dat b/static/data/fluo/nitrosomethane_TBE-corr.dat deleted file mode 100644 index bb9daf60..00000000 --- a/static/data/fluo/nitrosomethane_TBE-corr.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Nitrosomethane -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.66 92.7 _ false diff --git a/static/data/fluo/nitrosomethane_TBE.dat b/static/data/fluo/nitrosomethane_TBE.dat deleted file mode 100644 index d65a7eb0..00000000 --- a/static/data/fluo/nitrosomethane_TBE.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Nitrosomethane -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) _ 92.7 _ false diff --git a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat deleted file mode 100644 index 0eb5ef33..00000000 --- a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Thioformaldehyde -# Comment : Fluorescence energies of the thioformaldehyde 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_fluo - 1 1 A_1 1 1 A_2 1.97 diff --git a/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat deleted file mode 100644 index 04a6e25a..00000000 --- a/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Thioformaldehyde -# Comment : Fluorescence energies of the thioformaldehyde 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_fluo - 1 1 A_1 1 1 A_2 1.98 diff --git a/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index 88d24a06..00000000 --- a/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Thioformaldehyde -# Comment : Fluorescence energies of the thioformaldehyde 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_fluo - 1 1 A_1 1 1 A_2 1.98 diff --git a/static/data/fluo/thioformaldehyde_TBE-corr.dat b/static/data/fluo/thioformaldehyde_TBE-corr.dat deleted file mode 100644 index 11b203d6..00000000 --- a/static/data/fluo/thioformaldehyde_TBE-corr.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Thioformaldehyde -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 87.2 _ false diff --git a/static/data/fluo/thioformaldehyde_TBE.dat b/static/data/fluo/thioformaldehyde_TBE.dat deleted file mode 100644 index 5d49feed..00000000 --- a/static/data/fluo/thioformaldehyde_TBE.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Thioformaldehyde -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.95 87.2 _ false diff --git a/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat deleted file mode 100644 index 816c16ab..00000000 --- a/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Thioformaldehyde -# Comment : Fluorescence energies of the thioformaldehyde 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_fluo - 1 1 A_1 1 1 A_2 1.98 diff --git a/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat deleted file mode 100644 index b10678f3..00000000 --- a/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Thioformaldehyde -# Comment : Fluorescence energies of the thioformaldehyde 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) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_fluo - 1 1 A_1 1 1 A_2 1.95