From f86ca7a42a42f878abfcf03231704699d6f03657 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Mon, 3 Feb 2020 15:07:32 +0100 Subject: [PATCH] Fix methods names --- static/data/abs/acetaldehyde_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetaldehyde_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetylene_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetylene_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_monoxide_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_monoxide_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopropene_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopropene_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazomethane_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazomethane_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/dinitrogen_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/dinitrogen_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/ethylene_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ethylene_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/formamide_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formamide_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_chloride_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_chloride_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_sulfide_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_sulfide_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/methanimine_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/methanimine_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/fluo/acetylene_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/acetylene_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/fluo/diazomethane_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/diazomethane_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/fluo/nitrosomethane_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/nitrosomethane_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/fluo/thioformaldehyde_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/thioformaldehyde_STEOM_aug-cc-pVTZ.dat | 2 +- 46 files changed, 46 insertions(+), 46 deletions(-) diff --git a/static/data/abs/acetaldehyde_CC(3)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC(3)_aug-cc-pVTZ.dat index 4a7dcdd4..e8c91d50 100644 --- a/static/data/abs/acetaldehyde_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CC(3)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetaldehyde # Comment : # code : MRCC -# method : CC(3),aug-cc-pVTZ +# method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/acetaldehyde_STEOM_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_STEOM_aug-cc-pVTZ.dat index 12e8d20f..eb21c612 100644 --- a/static/data/abs/acetaldehyde_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_STEOM_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetaldehyde # Comment : # code : MRCC -# method : STEOM,aug-cc-pVTZ +# method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/acetylene_CC(3)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CC(3)_aug-cc-pVTZ.dat index b53f61e7..9282f2f1 100644 --- a/static/data/abs/acetylene_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CC(3)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetylene # Comment : # code : MRCC -# method : CC(3),aug-cc-pVTZ +# method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/acetylene_STEOM_aug-cc-pVTZ.dat b/static/data/abs/acetylene_STEOM_aug-cc-pVTZ.dat index c5799add..a109be58 100644 --- a/static/data/abs/acetylene_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_STEOM_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetylene # Comment : # code : MRCC -# method : STEOM,aug-cc-pVTZ +# method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ammonia_CC(3)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC(3)_aug-cc-pVTZ.dat index d09bd642..b0cba8c4 100644 --- a/static/data/abs/ammonia_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CC(3)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ammonia # Comment : # code : MRCC -# method : CC(3),aug-cc-pVTZ +# method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ammonia_STEOM_aug-cc-pVTZ.dat b/static/data/abs/ammonia_STEOM_aug-cc-pVTZ.dat index 5518e73a..4f14a936 100644 --- a/static/data/abs/ammonia_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_STEOM_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ammonia # Comment : # code : MRCC -# method : STEOM,aug-cc-pVTZ +# method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/carbon_monoxide_CC(3)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC(3)_aug-cc-pVTZ.dat index 9c8a211e..2158248a 100644 --- a/static/data/abs/carbon_monoxide_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CC(3)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Carbon monoxide # Comment : # code : MRCC -# method : CC(3),aug-cc-pVTZ +# method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/carbon_monoxide_STEOM_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_STEOM_aug-cc-pVTZ.dat index f7a85cb1..eab27a54 100644 --- a/static/data/abs/carbon_monoxide_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_STEOM_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Carbon monoxide # Comment : # code : MRCC -# method : STEOM,aug-cc-pVTZ +# method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/cyclopropene_CC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CC(3)_aug-cc-pVTZ.dat index 087d7f3a..8a4a864c 100644 --- a/static/data/abs/cyclopropene_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CC(3)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropene # Comment : # code : MRCC -# method : CC(3),aug-cc-pVTZ +# method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/cyclopropene_STEOM_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_STEOM_aug-cc-pVTZ.dat index 213efe26..40018bd6 100644 --- a/static/data/abs/cyclopropene_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_STEOM_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropene # Comment : # code : MRCC -# method : STEOM,aug-cc-pVTZ +# method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/diazomethane_CC(3)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CC(3)_aug-cc-pVTZ.dat index 9699fddb..896e1722 100644 --- a/static/data/abs/diazomethane_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CC(3)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Diazomethane # Comment : # code : MRCC -# method : CC(3),aug-cc-pVTZ +# method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/diazomethane_STEOM_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_STEOM_aug-cc-pVTZ.dat index 39eec731..8874c484 100644 --- a/static/data/abs/diazomethane_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_STEOM_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Diazomethane # Comment : # code : MRCC -# method : STEOM,aug-cc-pVTZ +# method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/dinitrogen_CC(3)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CC(3)_aug-cc-pVTZ.dat index e0bd617e..dc0dceb8 100644 --- a/static/data/abs/dinitrogen_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CC(3)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Dinitrogen # Comment : # code : MRCC -# method : CC(3),aug-cc-pVTZ +# method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/dinitrogen_STEOM_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_STEOM_aug-cc-pVTZ.dat index b4dd35ac..87fd2912 100644 --- a/static/data/abs/dinitrogen_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_STEOM_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Dinitrogen # Comment : # code : MRCC -# method : STEOM,aug-cc-pVTZ +# method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ethylene_CC(3)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CC(3)_aug-cc-pVTZ.dat index ef5be8d6..e99875cf 100644 --- a/static/data/abs/ethylene_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CC(3)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ethylene # Comment : # code : MRCC -# method : CC(3),aug-cc-pVTZ +# method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ethylene_STEOM_aug-cc-pVTZ.dat b/static/data/abs/ethylene_STEOM_aug-cc-pVTZ.dat index c0bc600b..dd492d1d 100644 --- a/static/data/abs/ethylene_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_STEOM_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ethylene # Comment : # code : MRCC -# method : STEOM,aug-cc-pVTZ +# method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/formaldehyde_CC(3)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CC(3)_aug-cc-pVTZ.dat index 24ec8184..00f215cc 100644 --- a/static/data/abs/formaldehyde_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CC(3)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : MRCC -# method : CC(3),aug-cc-pVTZ +# method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/formaldehyde_STEOM_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_STEOM_aug-cc-pVTZ.dat index 33ad01ef..9cbf7181 100644 --- a/static/data/abs/formaldehyde_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_STEOM_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : MRCC -# method : STEOM,aug-cc-pVTZ +# method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/formamide_CC(3)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC(3)_aug-cc-pVTZ.dat index c751bb84..b5abb95e 100644 --- a/static/data/abs/formamide_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CC(3)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Formamide # Comment : # code : MRCC -# method : CC(3),aug-cc-pVTZ +# method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/formamide_STEOM_aug-cc-pVTZ.dat b/static/data/abs/formamide_STEOM_aug-cc-pVTZ.dat index 90f9a22e..7d4a756a 100644 --- a/static/data/abs/formamide_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_STEOM_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Formamide # Comment : # code : MRCC -# method : STEOM,aug-cc-pVTZ +# method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_chloride_CC(3)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC(3)_aug-cc-pVTZ.dat index b6127c55..a6b1df0e 100644 --- a/static/data/abs/hydrogen_chloride_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CC(3)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # Comment : # code : MRCC -# method : CC(3),aug-cc-pVTZ +# method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_chloride_STEOM_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_STEOM_aug-cc-pVTZ.dat index 43c85615..e2cd50e9 100644 --- a/static/data/abs/hydrogen_chloride_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_STEOM_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # Comment : # code : MRCC -# method : STEOM,aug-cc-pVTZ +# method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_sulfide_CC(3)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CC(3)_aug-cc-pVTZ.dat index 31db3d35..9146a436 100644 --- a/static/data/abs/hydrogen_sulfide_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC(3)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : MRCC -# method : CC(3),aug-cc-pVTZ +# method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_sulfide_STEOM_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_STEOM_aug-cc-pVTZ.dat index 6e1c5da6..fb033878 100644 --- a/static/data/abs/hydrogen_sulfide_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_STEOM_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : MRCC -# method : STEOM,aug-cc-pVTZ +# method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ketene_CC(3)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CC(3)_aug-cc-pVTZ.dat index a23db73a..7f1a44da 100644 --- a/static/data/abs/ketene_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CC(3)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ketene # Comment : # code : MRCC -# method : CC(3),aug-cc-pVTZ +# method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ketene_STEOM_aug-cc-pVTZ.dat b/static/data/abs/ketene_STEOM_aug-cc-pVTZ.dat index b18b7047..eca420e6 100644 --- a/static/data/abs/ketene_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_STEOM_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ketene # Comment : # code : MRCC -# method : STEOM,aug-cc-pVTZ +# method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/methanimine_CC(3)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC(3)_aug-cc-pVTZ.dat index 60b79ca0..b6d14452 100644 --- a/static/data/abs/methanimine_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CC(3)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Methanimine # Comment : # code : MRCC -# method : CC(3),aug-cc-pVTZ +# method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/methanimine_STEOM_aug-cc-pVTZ.dat b/static/data/abs/methanimine_STEOM_aug-cc-pVTZ.dat index bdb63487..18fc71b5 100644 --- a/static/data/abs/methanimine_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_STEOM_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Methanimine # Comment : # code : MRCC -# method : STEOM,aug-cc-pVTZ +# method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/nitrosomethane_CC(3)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC(3)_aug-cc-pVTZ.dat index 0c424fc4..29f38f3b 100644 --- a/static/data/abs/nitrosomethane_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CC(3)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # Comment : # code : MRCC -# method : CC(3),aug-cc-pVTZ +# method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/nitrosomethane_STEOM_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_STEOM_aug-cc-pVTZ.dat index ecc5aa07..77974abc 100644 --- a/static/data/abs/nitrosomethane_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_STEOM_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # Comment : # code : MRCC -# method : STEOM,aug-cc-pVTZ +# method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/streptocyanine_CC(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine_CC(3)_aug-cc-pVTZ.dat index a6d2d7c3..1fd717fe 100644 --- a/static/data/abs/streptocyanine_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine_CC(3)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Streptocyanine # Comment : # code : MRCC -# method : CC(3),aug-cc-pVTZ +# method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/streptocyanine_STEOM_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine_STEOM_aug-cc-pVTZ.dat index f33fadf4..91e76cee 100644 --- a/static/data/abs/streptocyanine_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine_STEOM_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Streptocyanine # Comment : # code : MRCC -# method : STEOM,aug-cc-pVTZ +# method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/thioformaldehyde_CC(3)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CC(3)_aug-cc-pVTZ.dat index 01b97e2d..deec06f9 100644 --- a/static/data/abs/thioformaldehyde_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CC(3)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : MRCC -# method : CC(3),aug-cc-pVTZ +# method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/thioformaldehyde_STEOM_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_STEOM_aug-cc-pVTZ.dat index 11efceef..64ea7a9e 100644 --- a/static/data/abs/thioformaldehyde_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_STEOM_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : MRCC -# method : STEOM,aug-cc-pVTZ +# method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/acetylene_CC(3)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CC(3)_aug-cc-pVTZ.dat index df33cbab..001f9799 100644 --- a/static/data/fluo/acetylene_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CC(3)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetylene # Comment : # code : MRCC -# method : CC(3),aug-cc-pVTZ +# method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/acetylene_STEOM_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_STEOM_aug-cc-pVTZ.dat index dcc979e0..90d1d776 100644 --- a/static/data/fluo/acetylene_STEOM_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_STEOM_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetylene # Comment : # code : MRCC -# method : STEOM,aug-cc-pVTZ +# method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/diazomethane_CC(3)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC(3)_aug-cc-pVTZ.dat index 7f040d73..3246b59d 100644 --- a/static/data/fluo/diazomethane_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CC(3)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Diazomethane # Comment : # code : MRCC -# method : CC(3),aug-cc-pVTZ +# method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/diazomethane_STEOM_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_STEOM_aug-cc-pVTZ.dat index 736dd585..d619d1fe 100644 --- a/static/data/fluo/diazomethane_STEOM_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_STEOM_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Diazomethane # Comment : # code : MRCC -# method : STEOM,aug-cc-pVTZ +# method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/formaldehyde_CC(3)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC(3)_aug-cc-pVTZ.dat index e025c2aa..5168a028 100644 --- a/static/data/fluo/formaldehyde_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC(3)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : MRCC -# method : CC(3),aug-cc-pVTZ +# method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/formaldehyde_STEOM_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_STEOM_aug-cc-pVTZ.dat index ac79687f..e64bdb43 100644 --- a/static/data/fluo/formaldehyde_STEOM_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_STEOM_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : MRCC -# method : STEOM,aug-cc-pVTZ +# method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/ketene_CC(3)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC(3)_aug-cc-pVTZ.dat index 980790a7..5be9ab9f 100644 --- a/static/data/fluo/ketene_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CC(3)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ketene # Comment : # code : MRCC -# method : CC(3),aug-cc-pVTZ +# method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/ketene_STEOM_aug-cc-pVTZ.dat b/static/data/fluo/ketene_STEOM_aug-cc-pVTZ.dat index fb0e724e..3ff0daa0 100644 --- a/static/data/fluo/ketene_STEOM_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_STEOM_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ketene # Comment : # code : MRCC -# method : STEOM,aug-cc-pVTZ +# method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/nitrosomethane_CC(3)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CC(3)_aug-cc-pVTZ.dat index 1587fcf5..ec9f9ce5 100644 --- a/static/data/fluo/nitrosomethane_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CC(3)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # Comment : # code : MRCC -# method : CC(3),aug-cc-pVTZ +# method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/nitrosomethane_STEOM_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_STEOM_aug-cc-pVTZ.dat index 25a4cacc..73e74106 100644 --- a/static/data/fluo/nitrosomethane_STEOM_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_STEOM_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # Comment : # code : MRCC -# method : STEOM,aug-cc-pVTZ +# method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/thioformaldehyde_CC(3)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CC(3)_aug-cc-pVTZ.dat index 14ab23a6..dfde076f 100644 --- a/static/data/fluo/thioformaldehyde_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CC(3)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : MRCC -# method : CC(3),aug-cc-pVTZ +# method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/thioformaldehyde_STEOM_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_STEOM_aug-cc-pVTZ.dat index 89e7d028..a9045e2e 100644 --- a/static/data/fluo/thioformaldehyde_STEOM_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_STEOM_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : MRCC -# method : STEOM,aug-cc-pVTZ +# method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true