From 809271da767562b62a12c07da123656dcf7398ba Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Sun, 19 Jan 2020 17:40:54 +0100 Subject: [PATCH] Fix carbon monoxide typo --- ...=> carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat} | 2 +- ...=> carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat} | 2 +- ... => carbon_monoxide_CC(3)_aug-cc-pVTZ.dat} | 2 +- ...at => carbon_monoxide_CC2_aug-cc-pVTZ.dat} | 2 +- ...> carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat} | 2 +- ...t => carbon_monoxide_CCSD_aug-cc-pVTZ.dat} | 2 +- ...=> carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat} | 2 +- ...bon_monoxide_CIS(D-infty)_aug-cc-pVTZ.dat} | 2 +- ... => carbon_monoxide_STEOM_aug-cc-pVTZ.dat} | 2 +- ...> carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat} | 2 +- ...BE_cbs.dat => carbon_monoxide_TBE_cbs.dat} | 2 +- .../abs/carbon_monoxyde_CC3_aug-cc-pVTZ.dat | 21 ------------------- .../carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat | 20 ------------------ .../abs/carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat | 20 ------------------ 14 files changed, 11 insertions(+), 72 deletions(-) rename static/data/abs/{carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat => carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat} (98%) rename static/data/abs/{carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat => carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat} (98%) rename static/data/abs/{carbon_monoxyde_CC(3)_aug-cc-pVTZ.dat => carbon_monoxide_CC(3)_aug-cc-pVTZ.dat} (98%) rename static/data/abs/{carbon_monoxyde_CC2_aug-cc-pVTZ.dat => carbon_monoxide_CC2_aug-cc-pVTZ.dat} (98%) rename static/data/abs/{carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat => carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat} (98%) rename static/data/abs/{carbon_monoxyde_CCSD_aug-cc-pVTZ.dat => carbon_monoxide_CCSD_aug-cc-pVTZ.dat} (98%) rename static/data/abs/{carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat => carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat} (98%) rename static/data/abs/{carbon_monoxyde_CIS(D-infty)_aug-cc-pVTZ.dat => carbon_monoxide_CIS(D-infty)_aug-cc-pVTZ.dat} (98%) rename static/data/abs/{carbon_monoxyde_STEOM_aug-cc-pVTZ.dat => carbon_monoxide_STEOM_aug-cc-pVTZ.dat} (98%) rename static/data/abs/{carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat => carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat} (98%) rename static/data/abs/{carbon_monoxyde_TBE_cbs.dat => carbon_monoxide_TBE_cbs.dat} (98%) delete mode 100644 static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat diff --git a/static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat rename to static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat index 93144d82..c8b16658 100644 --- a/static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat @@ -1,4 +1,4 @@ -# Molecule : Carbon monoxyde +# Molecule : Carbon monoxide # Comment : # code : MRCC # method : ADC(2),aug-cc-pVTZ diff --git a/static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat rename to static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat index e1dfd2cc..2d7e135a 100644 --- a/static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat @@ -1,4 +1,4 @@ -# Molecule : Carbon monoxyde +# Molecule : Carbon monoxide # Comment : # code : MRCC # method : ADC(3),aug-cc-pVTZ diff --git a/static/data/abs/carbon_monoxyde_CC(3)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC(3)_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/carbon_monoxyde_CC(3)_aug-cc-pVTZ.dat rename to static/data/abs/carbon_monoxide_CC(3)_aug-cc-pVTZ.dat index a9e32aea..9c8a211e 100644 --- a/static/data/abs/carbon_monoxyde_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CC(3)_aug-cc-pVTZ.dat @@ -1,4 +1,4 @@ -# Molecule : Carbon monoxyde +# Molecule : Carbon monoxide # Comment : # code : MRCC # method : CC(3),aug-cc-pVTZ diff --git a/static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ.dat rename to static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat index 4e535c6a..4bd2de87 100644 --- a/static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat @@ -1,4 +1,4 @@ -# Molecule : Carbon monoxyde +# Molecule : Carbon monoxide # Comment : # code : MRCC # method : CC2,aug-cc-pVTZ diff --git a/static/data/abs/carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat rename to static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat index 595a51b3..af93045a 100644 --- a/static/data/abs/carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat @@ -1,4 +1,4 @@ -# Molecule : Carbon monoxyde +# Molecule : Carbon monoxide # Comment : # code : MRCC # method : CCSDT-3,aug-cc-pVTZ diff --git a/static/data/abs/carbon_monoxyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/carbon_monoxyde_CCSD_aug-cc-pVTZ.dat rename to static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat index 27bf6e82..3eef389f 100644 --- a/static/data/abs/carbon_monoxyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat @@ -1,4 +1,4 @@ -# Molecule : Carbon monoxyde +# Molecule : Carbon monoxide # Comment : # code : MRCC # method : CCSD,aug-cc-pVTZ diff --git a/static/data/abs/carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat rename to static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat index ace8ba54..17e14f16 100644 --- a/static/data/abs/carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat @@ -1,4 +1,4 @@ -# Molecule : Carbon monoxyde +# Molecule : Carbon monoxide # Comment : # code : MRCC # method : CIS(D),aug-cc-pVTZ diff --git a/static/data/abs/carbon_monoxyde_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CIS(D-infty)_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/carbon_monoxyde_CIS(D-infty)_aug-cc-pVTZ.dat rename to static/data/abs/carbon_monoxide_CIS(D-infty)_aug-cc-pVTZ.dat index 229d2159..f42beb6e 100644 --- a/static/data/abs/carbon_monoxyde_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CIS(D-infty)_aug-cc-pVTZ.dat @@ -1,4 +1,4 @@ -# Molecule : Carbon monoxyde +# Molecule : Carbon monoxide # Comment : # code : MRCC # method : CIS(D∞),aug-cc-pVTZ diff --git a/static/data/abs/carbon_monoxyde_STEOM_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_STEOM_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/carbon_monoxyde_STEOM_aug-cc-pVTZ.dat rename to static/data/abs/carbon_monoxide_STEOM_aug-cc-pVTZ.dat index 7b56a22a..f7a85cb1 100644 --- a/static/data/abs/carbon_monoxyde_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_STEOM_aug-cc-pVTZ.dat @@ -1,4 +1,4 @@ -# Molecule : Carbon monoxyde +# Molecule : Carbon monoxide # Comment : # code : MRCC # method : STEOM,aug-cc-pVTZ diff --git a/static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat index 841f1914..8fb235cd 100644 --- a/static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat @@ -1,4 +1,4 @@ -# Molecule : Carbon monoxyde +# Molecule : Carbon monoxide # Comment : # code : MRCC # method : TBE(FC),aug-cc-pVTZ diff --git a/static/data/abs/carbon_monoxyde_TBE_cbs.dat b/static/data/abs/carbon_monoxide_TBE_cbs.dat similarity index 98% rename from static/data/abs/carbon_monoxyde_TBE_cbs.dat rename to static/data/abs/carbon_monoxide_TBE_cbs.dat index 67d5abd4..efc339ba 100644 --- a/static/data/abs/carbon_monoxyde_TBE_cbs.dat +++ b/static/data/abs/carbon_monoxide_TBE_cbs.dat @@ -1,4 +1,4 @@ -# Molecule : Carbon monoxyde +# Molecule : Carbon monoxide # Comment : # code : MRCC # method : TBE,cbs diff --git a/static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ.dat deleted file mode 100644 index 324a9dbb..00000000 --- a/static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : Dalton -# method : CC3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true - -# 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 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.69 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false diff --git a/static/data/abs/carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat deleted file mode 100644 index 7bda379f..00000000 --- a/static/data/abs/carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : MRCC -# method : CCSDTQ,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true - -# 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 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.93 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.72 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.44 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.48 _ _ false diff --git a/static/data/abs/carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index c3ef19a4..00000000 --- a/static/data/abs/carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : MRCC -# method : CCSDT,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true - -# 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 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.94 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.08 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.54 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.74 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.42 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.50 _ _ false