From 021411bb40484ed016562a8b7588527a1439a229 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Sun, 17 Nov 2019 17:43:01 +0100 Subject: [PATCH] Fix # Number Spin Symm comment --- static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat | 12 ++++---- .../data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat | 12 ++++---- .../data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat | 10 +++---- .../data/abs/acetylene_exFCI_aug-cc-pVDZ.dat | 12 ++++---- .../data/abs/acetylene_exFCI_aug-cc-pVTZ.dat | 12 ++++---- static/data/abs/acetylene_exp.dat | 12 ++++---- static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat | 12 ++++---- static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat | 12 ++++---- static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat | 12 ++++---- .../data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat | 12 ++++---- .../data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat | 12 ++++---- .../data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat | 8 +++--- static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat | 12 ++++---- static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat | 12 ++++---- static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat | 12 ++++---- static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat | 12 ++++---- static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat | 10 +++---- static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat | 12 ++++---- static/data/abs/ammonia_exp.dat | 10 +++---- .../abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat | 24 ++++++++-------- .../abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat | 24 ++++++++-------- .../carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat | 22 +++++++-------- .../carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat | 22 +++++++-------- .../carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat | 22 +++++++-------- .../abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat | 22 +++++++-------- .../abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat | 22 +++++++-------- .../abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat | 24 ++++++++-------- .../abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat | 22 +++++++-------- .../abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat | 24 ++++++++-------- static/data/abs/carbon_monoxide_exp..dat | 24 ++++++++-------- .../data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat | 24 ++++++++-------- .../data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat | 24 ++++++++-------- .../abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat | 24 ++++++++-------- .../abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat | 24 ++++++++-------- .../abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat | 22 +++++++-------- .../data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat | 20 ++++++------- .../data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat | 24 ++++++++-------- .../data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat | 24 ++++++++-------- .../data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat | 24 ++++++++-------- .../data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat | 24 ++++++++-------- static/data/abs/dinitrogen_exp..dat | 22 +++++++-------- static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat | 14 +++++----- .../data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat | 14 +++++----- .../data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat | 14 +++++----- .../data/abs/ethylene_exFCI_aug-cc-pVDZ.dat | 14 +++++----- .../data/abs/ethylene_exFCI_aug-cc-pVTZ.dat | 8 +++--- static/data/abs/ethylene_exp..dat | 14 +++++----- .../data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat | 28 +++++++++---------- .../abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat | 28 +++++++++---------- .../abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat | 28 +++++++++---------- .../abs/formaldehyde_exFCI_aug-cc-pVDZ.dat | 28 +++++++++---------- .../abs/formaldehyde_exFCI_aug-cc-pVTZ.dat | 28 +++++++++---------- static/data/abs/formaldehyde_exp..dat | 22 +++++++-------- .../abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat | 4 +-- .../abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat | 4 +-- .../abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat | 4 +-- .../hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat | 4 +-- .../hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat | 4 +-- .../hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat | 4 +-- .../hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat | 4 +-- .../hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat | 4 +-- .../hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat | 4 +-- .../hydrogen_chloride_exFCI_aug-cc-pVDZ.dat | 4 +-- .../hydrogen_chloride_exFCI_aug-cc-pVQZ.dat | 4 +-- .../hydrogen_chloride_exFCI_aug-cc-pVTZ.dat | 4 +-- .../abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat | 10 +++---- .../abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat | 10 +++---- .../abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat | 10 +++---- .../hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat | 10 +++---- .../hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat | 10 +++---- .../hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat | 10 +++---- .../hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat | 10 +++---- .../hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat | 10 +++---- .../hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat | 10 +++---- .../hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat | 10 +++---- .../hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat | 10 +++---- .../hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat | 10 +++---- static/data/abs/hydrogen_sulfide_exp.dat | 4 +-- static/data/abs/water_CC3_aug-cc-pVDZ.dat | 14 +++++----- static/data/abs/water_CC3_aug-cc-pVQZ.dat | 14 +++++----- static/data/abs/water_CC3_aug-cc-pVTZ.dat | 14 +++++----- static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat | 14 +++++----- static/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat | 14 +++++----- static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat | 14 +++++----- static/data/abs/water_CCSDT_aug-cc-pVDZ.dat | 14 +++++----- static/data/abs/water_CCSDT_aug-cc-pVQZ.dat | 14 +++++----- static/data/abs/water_CCSDT_aug-cc-pVTZ.dat | 14 +++++----- static/data/abs/water_exFCI_aug-cc-pVDZ.dat | 14 +++++----- static/data/abs/water_exFCI_aug-cc-pVQZ.dat | 14 +++++----- static/data/abs/water_exFCI_aug-cc-pVTZ.dat | 14 +++++----- static/data/abs/water_exp.dat | 14 +++++----- .../data/fluo/acetylene_CC3_aug-cc-pVTZ.dat | 6 ++-- .../fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat | 6 ++-- .../data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat | 6 ++-- .../data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat | 6 ++-- .../data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat | 6 ++-- .../fluo/formaldehyde_CC3_aug-cc-pVTZ.dat | 4 +-- .../fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat | 4 +-- .../fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat | 4 +-- .../data/fluo/formaldehyde_Exp.$^a$_Litt..dat | 2 +- .../data/fluo/formaldehyde_Th.$^b$_Litt..dat | 2 +- .../data/fluo/formaldehyde_Th.$^c$_Litt..dat | 2 +- .../fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat | 4 +-- .../fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat | 4 +-- static/data/fluo/water_CCSD_aug-cc-pVQZ.dat | 10 +++---- static/data/zpe/water_B3LYP_6-31pGs.dat | 8 +++--- tools/lib/data.py | 2 +- 107 files changed, 698 insertions(+), 698 deletions(-) diff --git a/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat index 6f658706..d79109c7 100644 --- a/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat @@ -7,9 +7,9 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index c45598c9..6882cad5 100644 --- a/static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat @@ -7,9 +7,9 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index dfc9f6a6..6210c0d3 100644 --- a/static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat @@ -7,8 +7,8 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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_exFCI_aug-cc-pVDZ.dat b/static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat index 20905000..aee67193 100644 --- a/static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat @@ -7,9 +7,9 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index a3100b27..a2026ed1 100644 --- a/static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat @@ -7,9 +7,9 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index d2fcbf09..533f6864 100644 --- a/static/data/abs/acetylene_exp.dat +++ b/static/data/abs/acetylene_exp.dat @@ -7,9 +7,9 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index bdd3d290..88f02e18 100644 --- a/static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat @@ -7,9 +7,9 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number 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 +# 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 index 85d47b88..5cd6d297 100644 --- a/static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat @@ -7,9 +7,9 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number 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 +# 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 index d9977bf1..c2c441e5 100644 --- a/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat @@ -7,9 +7,9 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number 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 +# 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 index 7e4aecbb..eba0a2fb 100644 --- a/static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat @@ -7,9 +7,9 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number 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 +# 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 index 0f32318e..c91e88f8 100644 --- a/static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat @@ -7,9 +7,9 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number 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 +# 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 index 73eb4104..0ab71a9f 100644 --- a/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat @@ -7,7 +7,7 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number 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 +# 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 index 315e8108..20a4c5ff 100644 --- a/static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat @@ -7,9 +7,9 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number 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 +# 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 index 969fd129..5c89ad56 100644 --- a/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat @@ -7,9 +7,9 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number 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 +# 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 index 3c27a9cf..9a76dae6 100644 --- a/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat @@ -7,9 +7,9 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number 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 +# 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_exFCI_aug-cc-pVDZ.dat b/static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat index 9128eedf..c6eecb8c 100644 --- a/static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat @@ -7,9 +7,9 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number 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 +# 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 index a2d3e4bb..db44a545 100644 --- a/static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat @@ -7,8 +7,8 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number 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 +# 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 index 84e9a95b..bd7b632e 100644 --- a/static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat @@ -7,9 +7,9 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number 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 +# 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 index 78a4dfa5..1c55be7d 100644 --- a/static/data/abs/ammonia_exp.dat +++ b/static/data/abs/ammonia_exp.dat @@ -7,8 +7,8 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number 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 +# 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 index b646e5e2..0a506585 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat @@ -7,15 +7,15 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index 3d3e7b81..c0ecaa81 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat @@ -7,15 +7,15 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index 15a8fe8a..1e8aa0b1 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat @@ -7,14 +7,14 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index 93a330af..d5263633 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat @@ -7,14 +7,14 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index 08e6e8f8..9ee27b52 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat @@ -7,14 +7,14 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index f90c893a..2e4d7f05 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat @@ -7,14 +7,14 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index 1ed01cca..2d0ea345 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat @@ -7,14 +7,14 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index a61d9956..fcfb8942 100644 --- a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat @@ -7,15 +7,15 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index ae6e0692..e8a3fede 100644 --- a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat @@ -7,14 +7,14 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index eac29897..3d2e5d54 100644 --- a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat @@ -7,15 +7,15 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index 826607f4..a2e4e9a9 100644 --- a/static/data/abs/carbon_monoxide_exp..dat +++ b/static/data/abs/carbon_monoxide_exp..dat @@ -7,15 +7,15 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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/dinitrogen_CC3_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat index b8f27a0c..39f5a6b5 100644 --- a/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat @@ -7,15 +7,15 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index feef878b..078f98b2 100644 --- a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat @@ -7,15 +7,15 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index f2bbb045..5169b740 100644 --- a/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat @@ -7,15 +7,15 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index 9966ba4b..58ea1d7b 100644 --- a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat @@ -7,15 +7,15 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index 7d4a3b57..c4c84b3b 100644 --- a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat @@ -7,14 +7,14 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index 3ada52ee..74886d70 100644 --- a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat @@ -7,13 +7,13 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index 50fb558a..4d35de57 100644 --- a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat @@ -7,15 +7,15 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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_exFCI_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat index 78829696..31b09263 100644 --- a/static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat @@ -7,15 +7,15 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index 028178cb..abd679f6 100644 --- a/static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat @@ -7,15 +7,15 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index d09689d7..00a96057 100644 --- a/static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat @@ -7,15 +7,15 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 \Si gma_u^ 9.66 diff --git a/static/data/abs/dinitrogen_exp..dat b/static/data/abs/dinitrogen_exp..dat index fa6c28ce..7b58011d 100644 --- a/static/data/abs/dinitrogen_exp..dat +++ b/static/data/abs/dinitrogen_exp..dat @@ -7,14 +7,14 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index f2aa1530..b87d1dce 100644 --- a/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat @@ -7,10 +7,10 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index d0b8a755..9c4d67b2 100644 --- a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat @@ -7,10 +7,10 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index af6db952..a7b8e6a9 100644 --- a/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat @@ -7,10 +7,10 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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_exFCI_aug-cc-pVDZ.dat b/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat index 3291e8d6..8aeb2206 100644 --- a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat @@ -7,10 +7,10 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index 6dd07ad3..3a8769f6 100644 --- a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat @@ -7,7 +7,7 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index 1014a3ff..a7e671c1 100644 --- a/static/data/abs/ethylene_exp..dat +++ b/static/data/abs/ethylene_exp..dat @@ -7,10 +7,10 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index 0b52b4a9..f4d8864e 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat @@ -7,17 +7,17 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index 6933a9b5..a2bd2f41 100644 --- a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat @@ -7,17 +7,17 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index 771c94e4..91c55464 100644 --- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -7,17 +7,17 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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_exFCI_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat index b1ca3f04..ae245b43 100644 --- a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat @@ -7,17 +7,17 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index 62e40dda..482da14d 100644 --- a/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat @@ -7,17 +7,17 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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 index 5c21bfb2..a059e14d 100644 --- a/static/data/abs/formaldehyde_exp..dat +++ b/static/data/abs/formaldehyde_exp..dat @@ -7,14 +7,14 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number 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 +# 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/hydrogen_chloride_CC3_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat index bd72f4b7..f6519cc6 100644 --- a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat @@ -7,5 +7,5 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number Symm E_abs - 1 1 A_1 1 1 \Pi 7.82 +# 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 index 0bc83589..0b22cadb 100644 --- a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat @@ -7,5 +7,5 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number Symm E_abs - 1 1 A_1 1 1 \Pi 7.89 +# 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 index 018cdb22..c1c183d6 100644 --- a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat @@ -7,5 +7,5 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number Symm E_abs - 1 1 A_1 1 1 \Pi 7.84 +# 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 index 1e8ce59b..a61cb8cf 100644 --- a/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat @@ -7,5 +7,5 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number Symm E_abs - 1 1 A_1 1 1 \Pi 7.82 +# 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 index f59b771e..1702fb43 100644 --- a/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat @@ -7,5 +7,5 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number Symm E_abs - 1 1 A_1 1 1 \Pi 7.82 +# 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 index 9e405ef2..0cd06775 100644 --- a/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat @@ -7,5 +7,5 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number Symm E_abs - 1 1 A_1 1 1 \Pi 7.84 \ No newline at end of file +# 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 index 1ef14fa0..6b88d694 100644 --- a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat @@ -7,5 +7,5 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number Symm E_abs - 1 1 A_1 1 1 \Pi 7.81 \ No newline at end of file +# 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 index ab12bb97..b65b4833 100644 --- a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat @@ -7,5 +7,5 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number Symm E_abs - 1 1 A_1 1 1 \Pi 7.88 \ No newline at end of file +# 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 index d25d33c9..ac3db1bf 100644 --- a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat @@ -7,5 +7,5 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number Symm E_abs - 1 1 A_1 1 1 \Pi 7.83 \ No newline at end of file +# 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_exFCI_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat index 5cbe7327..552e91a1 100644 --- a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat @@ -7,5 +7,5 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number Symm E_abs - 1 1 A_1 1 1 \Pi 7.82 +# 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 index 4f71634d..cc68f681 100644 --- a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat @@ -7,5 +7,5 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number Symm E_abs - 1 1 A_1 1 1 \Pi 7.88 +# 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 index 7cad53b9..4bc6f511 100644 --- a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat @@ -7,5 +7,5 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number Symm E_abs - 1 1 A_1 1 1 \Pi 7.84 +# 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 index db05a7ee..cb1ea19b 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat @@ -7,8 +7,8 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number 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 +# 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 index 61f47f2c..254704bb 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat @@ -7,8 +7,8 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number 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 +# 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 index cd4b6705..0bacca6d 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat @@ -7,8 +7,8 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number 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 +# 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 index d543ada2..af310160 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat @@ -7,8 +7,8 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number 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 +# 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 index 352579be..2d33b158 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat @@ -7,8 +7,8 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number 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 +# 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 index 8fdc86c0..d3394244 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat @@ -7,8 +7,8 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number 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 +# 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 index 844effbc..2ee87c95 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat @@ -7,8 +7,8 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number 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 +# 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 index be01b97a..48a99571 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat @@ -7,8 +7,8 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number 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 +# 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 index 3971fbbc..5517fca2 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat @@ -7,8 +7,8 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number 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 +# 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_exFCI_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat index 97f6c54c..57b2f83b 100644 --- a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat @@ -7,8 +7,8 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number 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 +# 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 index 35d4b401..c9c4dbe4 100644 --- a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat @@ -7,8 +7,8 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number 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 +# 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 index 671fe93b..821c16fa 100644 --- a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat @@ -7,8 +7,8 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number 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 +# 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 index c700ff7d..2e31f079 100644 --- a/static/data/abs/hydrogen_sulfide_exp.dat +++ b/static/data/abs/hydrogen_sulfide_exp.dat @@ -7,5 +7,5 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number Symm E_abs - 1 1 A_1 1 1 B_1 6.24 +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 B_1 6.24 diff --git a/static/data/abs/water_CC3_aug-cc-pVDZ.dat b/static/data/abs/water_CC3_aug-cc-pVDZ.dat index 22a4c9d9..73a001d7 100644 --- a/static/data/abs/water_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/water_CC3_aug-cc-pVDZ.dat @@ -7,10 +7,10 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number 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 +# 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 index 3ca3c766..7e06e411 100644 --- a/static/data/abs/water_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3_aug-cc-pVQZ.dat @@ -7,10 +7,10 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number Symm E_abs - 1 1 A_1 1 1 B_1 7.65 - 1 1 A_1 1 1 A_2 9.43 - 1 1 A_1 1 2 A_1 10.00 - 1 1 A_1 1 3 B_1 7.28 - 1 1 A_1 3 1 A_2 9.26 - 1 1 A_1 3 1 A_1 9.56 +# 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 index 10352eb4..11452673 100644 --- a/static/data/abs/water_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CC3_aug-cc-pVTZ.dat @@ -7,10 +7,10 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number Symm E_abs - 1 1 A_1 1 1 B_1 7.60 - 1 1 A_1 1 1 A_2 9.38 - 1 1 A_1 1 2 A_1 9.97 - 1 1 A_1 1 3 B_1 7.23 - 1 1 A_1 3 1 A_2 9.22 - 1 1 A_1 3 1 A_1 9.53 +# 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 index 1ad3e100..0deb7cad 100644 --- a/static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat @@ -7,10 +7,10 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number Symm E_abs - 1 1 A_1 1 1 B_1 7.53 - 1 1 A_1 1 1 A_2 9.32 - 1 1 A_1 1 2 A_1 9.94 - 1 1 A_1 1 3 B_1 7.14 - 1 1 A_1 3 1 A_2 9.14 - 1 1 A_1 3 1 A_1 9.49 +# 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 index f941c945..c7ac8256 100644 --- a/static/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat @@ -7,10 +7,10 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number Symm E_abs - 1 1 A_1 1 1 B_1 7.53 - 1 1 A_1 1 1 A_2 9.31 - 1 1 A_1 1 2 A_1 9.94 - 1 1 A_1 1 3 B_1 7.14 - 1 1 A_1 3 1 A_2 9.14 - 1 1 A_1 3 1 A_1 9.48 +# 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 index bb8fbc6a..e1fdd956 100644 --- a/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat @@ -7,10 +7,10 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number Symm E_abs - 1 1 A_1 1 1 B_1 7.62 - 1 1 A_1 1 1 A_2 9.40 - 1 1 A_1 1 2 A_1 9.98 - 1 1 A_1 1 3 B_1 7.24 - 1 1 A_1 3 1 A_2 9.23 - 1 1 A_1 3 1 A_1 9.53 +# 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 index 70d33d61..5f71ee6a 100644 --- a/static/data/abs/water_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/water_CCSDT_aug-cc-pVDZ.dat @@ -7,10 +7,10 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number Symm E_abs - 1 1 A_1 1 1 B_1 7.50 - 1 1 A_1 1 1 A_2 9.28 - 1 1 A_1 1 2 A_1 9.90 - 1 1 A_1 1 3 B_1 7.11 - 1 1 A_1 3 1 A_2 9.11 - 1 1 A_1 3 1 A_1 9.45 \ No newline at end of file +# 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 index 861da658..e816a29d 100644 --- a/static/data/abs/water_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/water_CCSDT_aug-cc-pVQZ.dat @@ -7,10 +7,10 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number Symm E_abs - 1 1 A_1 1 1 B_1 7.64 - 1 1 A_1 1 1 A_2 9.41 - 1 1 A_1 1 2 A_1 9.98 - 1 1 A_1 1 3 B_1 7.26 - 1 1 A_1 3 1 A_2 9.25 - 1 1 A_1 3 1 A_1 9.54 \ No newline at end of file +# 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 index 6142aa35..8b2c984f 100644 --- a/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat @@ -7,10 +7,10 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number Symm E_abs - 1 1 A_1 1 1 B_1 7.59 - 1 1 A_1 1 1 A_2 9.37 - 1 1 A_1 1 2 A_1 9.95 - 1 1 A_1 1 3 B_1 7.22 - 1 1 A_1 3 1 A_2 9.20 - 1 1 A_1 3 1 A_1 9.50 \ No newline at end of file +# 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 index 715269f6..61de152a 100644 --- a/static/data/abs/water_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/water_exFCI_aug-cc-pVDZ.dat @@ -7,10 +7,10 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number Symm E_abs - 1 1 A_1 1 1 B_1 7.53 - 1 1 A_1 1 1 A_2 9.31 - 1 1 A_1 1 2 A_1 9.94 - 1 1 A_1 1 3 B_1 7.14 - 1 1 A_1 3 1 A_2 9.14 - 1 1 A_1 3 1 A_1 9.48 +# 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 index 41974635..1e29ee0e 100644 --- a/static/data/abs/water_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/water_exFCI_aug-cc-pVQZ.dat @@ -7,10 +7,10 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number Symm E_abs - 1 1 A_1 1 1 B_1 7.68 - 1 1 A_1 1 1 A_2 9.46 - 1 1 A_1 1 2 A_1 10.02 - 1 1 A_1 1 3 B_1 7.30 - 1 1 A_1 3 1 A_2 9.28 - 1 1 A_1 3 1 A_1 9.58 +# 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 index a162b3a4..079106ca 100644 --- a/static/data/abs/water_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/water_exFCI_aug-cc-pVTZ.dat @@ -7,10 +7,10 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number Symm E_abs - 1 1 A_1 1 1 B_1 7.62 - 1 1 A_1 1 1 A_2 9.41 - 1 1 A_1 1 2 A_1 9.99 - 1 1 A_1 1 3 B_1 7.25 - 1 1 A_1 3 1 A_2 9.24 - 1 1 A_1 3 1 A_1 9.54 +# 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 index 84a0f637..c6594e6f 100644 --- a/static/data/abs/water_exp.dat +++ b/static/data/abs/water_exp.dat @@ -7,10 +7,10 @@ # Initial state Final state Energies (eV) ####################### ####################### ############ -# Spin Number Symm Spin Number 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 +# 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 index c3d8d3c2..41edee80 100644 --- a/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat @@ -7,6 +7,6 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number Symm E_fluo - 1 1 A_1 1 1 A_u 3.64 - 1 1 A_1 1 1 A_2 3.84 +# 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 index 641eb266..8cb14c08 100644 --- a/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat @@ -7,6 +7,6 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number Symm E_fluo - 1 1 A_1 1 1 A_u 3.7 - 1 1 A_1 1 1 A_2 3.93 +# 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 index f28f147a..5836a1f2 100644 --- a/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat @@ -7,6 +7,6 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number Symm E_fluo - 1 1 A_1 1 1 A_u 3.66 - 1 1 A_1 1 1 A_2 3.86 +# 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_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat index c22f02cb..d2a8ce46 100644 --- a/static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat @@ -7,6 +7,6 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number Symm E_fluo - 1 1 A_1 1 1 A_u 3.71 - 1 1 A_1 1 1 A_2 3.93 +# 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 index 908f1fbd..02b121c8 100644 --- a/static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat @@ -7,6 +7,6 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number Symm E_fluo - 1 1 A_1 1 1 A_u 3.64 - 1 1 A_1 1 1 A_2 3.85 +# 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/formaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat index 0833624a..9819d19b 100644 --- a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat @@ -7,5 +7,5 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number Symm E_fluo - 1 1 A_1 1 1 A'' 2.84 +# 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 index dac14d59..372d3701 100644 --- a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat @@ -7,5 +7,5 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number Symm E_fluo - 1 1 A_1 1 1 A'' 2.86 +# 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 index 6b1801c2..204c474f 100644 --- a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -7,5 +7,5 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number Symm E_fluo - 1 1 A_1 1 1 A'' 2.82 +# Number Spin Symm Number Spin Symm E_fluo + 1 1 A_1 1 1 A'' 2.82 diff --git a/static/data/fluo/formaldehyde_Exp.$^a$_Litt..dat b/static/data/fluo/formaldehyde_Exp.$^a$_Litt..dat index e3aa8596..e4c609d2 100644 --- a/static/data/fluo/formaldehyde_Exp.$^a$_Litt..dat +++ b/static/data/fluo/formaldehyde_Exp.$^a$_Litt..dat @@ -7,4 +7,4 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number Symm E_fluo +# Number Spin Symm Number Spin Symm E_fluo diff --git a/static/data/fluo/formaldehyde_Th.$^b$_Litt..dat b/static/data/fluo/formaldehyde_Th.$^b$_Litt..dat index 9701c878..fc6c9788 100644 --- a/static/data/fluo/formaldehyde_Th.$^b$_Litt..dat +++ b/static/data/fluo/formaldehyde_Th.$^b$_Litt..dat @@ -7,4 +7,4 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number Symm E_fluo +# Number Spin Symm Number Spin Symm E_fluo diff --git a/static/data/fluo/formaldehyde_Th.$^c$_Litt..dat b/static/data/fluo/formaldehyde_Th.$^c$_Litt..dat index a55731f5..342bf525 100644 --- a/static/data/fluo/formaldehyde_Th.$^c$_Litt..dat +++ b/static/data/fluo/formaldehyde_Th.$^c$_Litt..dat @@ -7,4 +7,4 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number Symm E_fluo +# Number Spin Symm Number Spin Symm E_fluo diff --git a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat index ea7572d7..8afbe8a0 100644 --- a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat @@ -7,5 +7,5 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number Symm E_fluo - 1 1 A_1 1 1 A'' 2.86 +# 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 index 6a92d3b1..b8981e92 100644 --- a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat @@ -7,5 +7,5 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number Symm E_fluo - 1 1 A_1 1 1 A'' 2.8 +# Number Spin Symm Number Spin Symm E_fluo + 1 1 A_1 1 1 A'' 2.8 diff --git a/static/data/fluo/water_CCSD_aug-cc-pVQZ.dat b/static/data/fluo/water_CCSD_aug-cc-pVQZ.dat index 17965d6c..5e5986b2 100644 --- a/static/data/fluo/water_CCSD_aug-cc-pVQZ.dat +++ b/static/data/fluo/water_CCSD_aug-cc-pVQZ.dat @@ -1,4 +1,4 @@ -# Molecule : Water + #olecule : Water # Comment : Fluorescence energies of the water molecule # code : Molpro # method : CCSD,aug-cc-pVQZ @@ -7,7 +7,7 @@ # Initial state Final state Energies (eV) ####################### ####################### ############# -# Spin Number Symm Spin Number Symm E_fluo - 1 1 A_1 1 1 B_1 0.23 - 1 1 A_1 1 1 A_2 4.23 - 1 1 A_1 1 2 A_1 8.38 +# Number Spin Symm Number Spin Symm E_fluo + 1 1 A_1 1 1 B_1 0.23 + 1 1 A_1 1 1 A_2 4.23 + 1 1 A_1 1 2 A_1 8.38 diff --git a/static/data/zpe/water_B3LYP_6-31pGs.dat b/static/data/zpe/water_B3LYP_6-31pGs.dat index 02783e08..1d4aed31 100644 --- a/static/data/zpe/water_B3LYP_6-31pGs.dat +++ b/static/data/zpe/water_B3LYP_6-31pGs.dat @@ -8,7 +8,7 @@ # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number Symm E_zpe - 1 1 A_1 1 1 B_1 0.01 - 1 1 A_1 1 1 A_2 -0.02 - 1 1 A_1 1 2 A_1 -0.03 +# Number Spin Symm Number Spin Symm E_zpe + 1 1 A_1 1 1 B_1 0.01 + 1 1 A_1 1 1 A_2 -0.02 + 1 1 A_1 1 2 A_1 -0.03 diff --git a/tools/lib/data.py b/tools/lib/data.py index bb98aec7..9d5a1633 100644 --- a/tools/lib/data.py +++ b/tools/lib/data.py @@ -78,7 +78,7 @@ class dataFileBase(object): f.write(""" # Initial state Final state Energies (eV) ####################### ####################### ############### -# Spin Number Symm Spin Number Symm E_{}\n""".format(self.GetFileType().name.lower())) +# Number Spin Symm Number Spin Symm E_{}\n""".format(self.GetFileType().name.lower())) for ex in self.excitations: mystr=" {:6s}{:9s}{:10s}{:6s}{:8s}{:13s}{}\n".format(str(ex.initial.number),str(ex.initial.multiplicity),ex.initial.symetry,str(ex.final.number),str(ex.final.multiplicity),ex.final.symetry,str(ex.value)) f.write(mystr)