From e4bc15babe09c7ecd7d7bf1a1cf96fc2ffeaeee9 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Mon, 13 Jan 2020 12:10:37 +0100 Subject: [PATCH] Fix bad DOI --- static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetaldehyde_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetaldehyde_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetylene_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetylene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetylene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetylene_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetylene_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetylene_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_TBE_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_monoxyde_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_monoxyde_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_monoxyde_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_monoxyde_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopropene_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopropene_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopropene_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazomethane_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazomethane_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazomethane_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazomethane_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazomethane_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazomethane_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazomethane_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/dinitrogen_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/dinitrogen_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- static/data/abs/dinitrogen_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ethylene_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ethylene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/ethylene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat | 2 +- static/data/abs/ethylene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/ethylene_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ethylene_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ethylene_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formamide_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formamide_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formamide_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formamide_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_chloride_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_chloride_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_chloride_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_sulfide_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_sulfide_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_sulfide_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/methanimine_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat | 2 +- static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/methanimine_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- static/data/abs/methanimine_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/acetylene_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat | 2 +- static/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/acetylene_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/acetylene_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/diazomethane_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat | 2 +- static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/diazomethane_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/diazomethane_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/nitrosomethane_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat | 2 +- static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/nitrosomethane_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/thioformaldehyde_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat | 2 +- static/data/fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat | 2 +- static/data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/thioformaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/thioformaldehyde_STEOM_aug-cc-pVTZ.dat | 2 +- 224 files changed, 224 insertions(+), 224 deletions(-) diff --git a/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat index b312279c..55a8f484 100644 --- a/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat index 26d76636..7ae700ed 100644 --- a/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## 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 9d13e417..2cda3f0c 100644 --- a/static/data/abs/acetaldehyde_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat index ce4ea082..f5b31855 100644 --- a/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 7da91c22..bc4bb76d 100644 --- a/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat index 228ee634..ff19e2dc 100644 --- a/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat index a9c96dbb..88c15c9b 100644 --- a/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat index 79613801..d4e4960c 100644 --- a/static/data/abs/acetaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D$_\infty$),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetaldehyde_STEOM_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_STEOM_aug-cc-pVTZ.dat index 4e560c92..579189a8 100644 --- a/static/data/abs/acetaldehyde_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_STEOM_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ.dat index f9f76e39..eb49c2f8 100644 --- a/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ.dat index 38452d9f..03ea9690 100644 --- a/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## 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 4db8a274..6e7c843e 100644 --- a/static/data/abs/acetylene_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetylene_CC2_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CC2_aug-cc-pVTZ.dat index 37c38754..17380b92 100644 --- a/static/data/abs/acetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat index d1a1fc4a..02f4d9ea 100644 --- a/static/data/abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat index 79f78492..a76c76d8 100644 --- a/static/data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDTQ,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetylene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CCSD_aug-cc-pVTZ.dat index fe790516..76411465 100644 --- a/static/data/abs/acetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CIS(D)_aug-cc-pVTZ.dat index c7a571f3..124aade6 100644 --- a/static/data/abs/acetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetylene_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CIS(D-infty)_aug-cc-pVTZ.dat index 4fa80da1..ab460a08 100644 --- a/static/data/abs/acetylene_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CIS(D-infty)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D$_\infty$),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetylene_STEOM_aug-cc-pVTZ.dat b/static/data/abs/acetylene_STEOM_aug-cc-pVTZ.dat index 36d9aeff..b5d9c67d 100644 --- a/static/data/abs/acetylene_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_STEOM_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat index 8b9e7ab7..86bb8366 100644 --- a/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat index 13e97e21..98bcfb15 100644 --- a/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## 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 20f788b0..a231bd3a 100644 --- a/static/data/abs/ammonia_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_CC2_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC2_aug-cc-pVTZ.dat index 2ee76064..ba7ae0f3 100644 --- a/static/data/abs/ammonia_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat index 20437705..c84b462f 100644 --- a/static/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat index e0793ef0..fd9e3668 100644 --- a/static/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat index 0ca68f8a..3b78add1 100644 --- a/static/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CIS(D-infty)_aug-cc-pVTZ.dat index 2556bb83..75caab20 100644 --- a/static/data/abs/ammonia_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CIS(D-infty)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D$_\infty$),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_STEOM_aug-cc-pVTZ.dat b/static/data/abs/ammonia_STEOM_aug-cc-pVTZ.dat index 69071f2e..a73d2714 100644 --- a/static/data/abs/ammonia_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_STEOM_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_TBE_aug-cc-pVTZ.dat b/static/data/abs/ammonia_TBE_aug-cc-pVTZ.dat index 85c97430..517be05f 100644 --- a/static/data/abs/ammonia_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_TBE_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat index 7bd7a7c0..55608ef4 100644 --- a/static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat index 65d6c63a..e785cf1c 100644 --- a/static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxyde_CC(3)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CC(3)_aug-cc-pVTZ.dat index fdc17ed2..e623d4e0 100644 --- a/static/data/abs/carbon_monoxyde_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_CC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ.dat index 181c5927..5309175e 100644 --- a/static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ.dat index ca16c530..755dc62d 100644 --- a/static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat index cd106ee7..3866c595 100644 --- a/static/data/abs/carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat index 6993336e..6d4a98c1 100644 --- a/static/data/abs/carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDTQ,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat index 61b5115b..112240b5 100644 --- a/static/data/abs/carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CCSD_aug-cc-pVTZ.dat index 07c52aba..bfe4f41c 100644 --- a/static/data/abs/carbon_monoxyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat index 651b1e1b..5e931455 100644 --- a/static/data/abs/carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxyde_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CIS(D-infty)_aug-cc-pVTZ.dat index 43741072..d03496af 100644 --- a/static/data/abs/carbon_monoxyde_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_CIS(D-infty)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D$_\infty$),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxyde_STEOM_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_STEOM_aug-cc-pVTZ.dat index 0582893f..43d0cb49 100644 --- a/static/data/abs/carbon_monoxyde_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_STEOM_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat index 1d0ec330..d45a1808 100644 --- a/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat index 3c5ab1cf..b6061019 100644 --- a/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## 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 ee068ad0..71584aad 100644 --- a/static/data/abs/cyclopropene_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat index 4c6182f7..5fdbaa77 100644 --- a/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat index 0f699698..e39e8a2c 100644 --- a/static/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat index 3d43b88b..bdd0eafa 100644 --- a/static/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat index 168948e4..74820b70 100644 --- a/static/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropene_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CIS(D-infty)_aug-cc-pVTZ.dat index 527e3d89..992f6732 100644 --- a/static/data/abs/cyclopropene_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CIS(D-infty)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D$_\infty$),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropene_STEOM_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_STEOM_aug-cc-pVTZ.dat index 99aa91b2..2d0d9371 100644 --- a/static/data/abs/cyclopropene_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_STEOM_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ.dat index 9d96d7bc..ed8d5bc1 100644 --- a/static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ.dat index 8dfc1cdb..b1949eab 100644 --- a/static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## 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 e04271fd..77adf91a 100644 --- a/static/data/abs/diazomethane_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diazomethane_CC2_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CC2_aug-cc-pVTZ.dat index 86fd4140..d7dde418 100644 --- a/static/data/abs/diazomethane_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diazomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CCSDT-3_aug-cc-pVTZ.dat index 9c85572b..b523d123 100644 --- a/static/data/abs/diazomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diazomethane_CCSD_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CCSD_aug-cc-pVTZ.dat index 97ef2656..a46c9e96 100644 --- a/static/data/abs/diazomethane_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diazomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CIS(D)_aug-cc-pVTZ.dat index 5d8af392..24d1b2a7 100644 --- a/static/data/abs/diazomethane_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diazomethane_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CIS(D-infty)_aug-cc-pVTZ.dat index 2d0e66ef..ded7f7bc 100644 --- a/static/data/abs/diazomethane_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CIS(D-infty)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D$_\infty$),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diazomethane_STEOM_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_STEOM_aug-cc-pVTZ.dat index 24848a55..fa8e869b 100644 --- a/static/data/abs/diazomethane_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_STEOM_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat index 02a8050b..4f41ffdf 100644 --- a/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat index 87dff5d3..64cb1659 100644 --- a/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## 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 929a0aaf..4db865c5 100644 --- a/static/data/abs/dinitrogen_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat index 787fbea1..4409a36d 100644 --- a/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat index 3fec4b59..c4901111 100644 --- a/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat index d30f9762..4180b85c 100644 --- a/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat index f2312710..51cdf10e 100644 --- a/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/dinitrogen_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CIS(D-infty)_aug-cc-pVTZ.dat index f3ac385d..61f1092c 100644 --- a/static/data/abs/dinitrogen_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CIS(D-infty)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D$_\infty$),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/dinitrogen_STEOM_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_STEOM_aug-cc-pVTZ.dat index 9ca3fbcc..01d7fec1 100644 --- a/static/data/abs/dinitrogen_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_STEOM_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ.dat index c9a860c9..b11d441d 100644 --- a/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ.dat index 4b669590..04190bd4 100644 --- a/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## 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 e0c1ea02..6baaaa8d 100644 --- a/static/data/abs/ethylene_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ethylene_CC2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CC2_aug-cc-pVTZ.dat index 9d7bcb86..0638a34a 100644 --- a/static/data/abs/ethylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ethylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCSDT-3_aug-cc-pVTZ.dat index 2b425da7..f94d146b 100644 --- a/static/data/abs/ethylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat index 95ba385f..2a3105c9 100644 --- a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDTQ,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ethylene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCSD_aug-cc-pVTZ.dat index 4be4803c..2060df47 100644 --- a/static/data/abs/ethylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ethylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CIS(D)_aug-cc-pVTZ.dat index 63a62d68..c3ad361e 100644 --- a/static/data/abs/ethylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ethylene_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CIS(D-infty)_aug-cc-pVTZ.dat index 280faf5f..12f33969 100644 --- a/static/data/abs/ethylene_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CIS(D-infty)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D$_\infty$),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ethylene_STEOM_aug-cc-pVTZ.dat b/static/data/abs/ethylene_STEOM_aug-cc-pVTZ.dat index 29da1be4..f845ca01 100644 --- a/static/data/abs/ethylene_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_STEOM_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat index 2d856a01..c21a99fb 100644 --- a/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat index 1687ca5d..0ce3e43f 100644 --- a/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## 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 33f5bcb2..be958dc2 100644 --- a/static/data/abs/formaldehyde_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat index 69c0afba..3357f5f5 100644 --- a/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat index d32019e0..708fb55c 100644 --- a/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat index 0186d6f0..e6eee740 100644 --- a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDTQ,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat index c08b9d56..b858ced5 100644 --- a/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat index 2c429a68..ab138023 100644 --- a/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat index 222f6cce..f5352e1c 100644 --- a/static/data/abs/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D$_\infty$),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formaldehyde_STEOM_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_STEOM_aug-cc-pVTZ.dat index 27428768..1f0424c6 100644 --- a/static/data/abs/formaldehyde_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_STEOM_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat index 4515e78c..832fa06c 100644 --- a/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat index 25f6d57f..31bf34af 100644 --- a/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## 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 404ad487..c58151da 100644 --- a/static/data/abs/formamide_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat index 49dad964..19d01ede 100644 --- a/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat index 4d1c6b1a..59cca650 100644 --- a/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat index e0375d13..30d76c7b 100644 --- a/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat index dc0ca7a1..5fb9158d 100644 --- a/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formamide_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CIS(D-infty)_aug-cc-pVTZ.dat index 491763f2..503820ce 100644 --- a/static/data/abs/formamide_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CIS(D-infty)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D$_\infty$),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formamide_STEOM_aug-cc-pVTZ.dat b/static/data/abs/formamide_STEOM_aug-cc-pVTZ.dat index 402b9e4f..679492e4 100644 --- a/static/data/abs/formamide_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_STEOM_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat index 6aa9d2a8..61cead6c 100644 --- a/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat index 9ffed49a..fb658cc2 100644 --- a/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## 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 5ca604e4..7f87b297 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 @@ -3,7 +3,7 @@ # code : # method : CC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat index df6e162a..69f86026 100644 --- a/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## 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 9fd9778c..8c7737f9 100644 --- a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat index 64a632e1..f7441a86 100644 --- a/static/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## 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 07f8cd96..45ba5fe0 100644 --- a/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDTQ,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## 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 d18c8510..b29fd485 100644 --- a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat index dd21dd1e..ef9fac74 100644 --- a/static/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat index 76e3bdab..8596965b 100644 --- a/static/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CIS(D-infty)_aug-cc-pVTZ.dat index 95ed4799..f7699a4e 100644 --- a/static/data/abs/hydrogen_chloride_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CIS(D-infty)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D$_\infty$),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## 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 d33bd2b0..4f0a2e4e 100644 --- a/static/data/abs/hydrogen_chloride_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_STEOM_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat index 780fe243..e12c4962 100644 --- a/static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat index c870505f..8b509c14 100644 --- a/static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## 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 bc3793ae..f7cab881 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 @@ -3,7 +3,7 @@ # code : # method : CC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ.dat index 99d462df..0df68929 100644 --- a/static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat index ba75aaa2..7c77265f 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat index bdc5e586..602c9835 100644 --- a/static/data/abs/hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat index e77163c1..9de3d9be 100644 --- a/static/data/abs/hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_sulfide_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CIS(D-infty)_aug-cc-pVTZ.dat index 505901b7..146b867f 100644 --- a/static/data/abs/hydrogen_sulfide_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CIS(D-infty)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D$_\infty$),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## 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 3bb705f7..a9cd9456 100644 --- a/static/data/abs/hydrogen_sulfide_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_STEOM_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat index ccef81fe..c472c0e5 100644 --- a/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat index b11efb21..9c94c752 100644 --- a/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## 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 dcf9d068..52c5966c 100644 --- a/static/data/abs/ketene_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ketene_CC2_aug-cc-pVTZ.dat b/static/data/abs/ketene_CC2_aug-cc-pVTZ.dat index ff0aaa59..6c20031f 100644 --- a/static/data/abs/ketene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat index f12ce982..8baaa3f5 100644 --- a/static/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat index 983004fa..cc646b2c 100644 --- a/static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat index 5ec10524..5684e7bd 100644 --- a/static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ketene_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CIS(D-infty)_aug-cc-pVTZ.dat index a1191073..9cb5e88e 100644 --- a/static/data/abs/ketene_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CIS(D-infty)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D$_\infty$),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ketene_STEOM_aug-cc-pVTZ.dat b/static/data/abs/ketene_STEOM_aug-cc-pVTZ.dat index f424e9be..e10dc056 100644 --- a/static/data/abs/ketene_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_STEOM_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat index 044e9241..a534fff1 100644 --- a/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat index 9a781046..90264e28 100644 --- a/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## 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 898f3f3d..224015f2 100644 --- a/static/data/abs/methanimine_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat index bfd5d528..2982f236 100644 --- a/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat index 533509e2..23cee830 100644 --- a/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat index 45fdf627..d1bc844d 100644 --- a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDTQ,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat index 9b945579..447670ba 100644 --- a/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat index ee8fbb16..3cd98fb3 100644 --- a/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methanimine_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CIS(D-infty)_aug-cc-pVTZ.dat index f5235cc6..dbc5d1c4 100644 --- a/static/data/abs/methanimine_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CIS(D-infty)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D$_\infty$),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methanimine_STEOM_aug-cc-pVTZ.dat b/static/data/abs/methanimine_STEOM_aug-cc-pVTZ.dat index faf72bd8..3290f714 100644 --- a/static/data/abs/methanimine_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_STEOM_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat index 8a754c07..869b5be4 100644 --- a/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat index c0fc49b4..09c5c6cb 100644 --- a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## 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 b48d8412..6f47dfed 100644 --- a/static/data/abs/nitrosomethane_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat index 9fbe274d..0380bcbf 100644 --- a/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat index 5fec8057..6295a4ac 100644 --- a/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat index 6342f3d2..ed093dfc 100644 --- a/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat index b9ae1027..20d18392 100644 --- a/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat index cfca69a5..e224f57c 100644 --- a/static/data/abs/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D$_\infty$),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitrosomethane_STEOM_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_STEOM_aug-cc-pVTZ.dat index ca3a774d..28343704 100644 --- a/static/data/abs/nitrosomethane_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_STEOM_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine_ADC(2)_aug-cc-pVTZ.dat index 1aadaeda..eace5d64 100644 --- a/static/data/abs/streptocyanine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine_ADC(3)_aug-cc-pVTZ.dat index 7545c570..99a658bf 100644 --- a/static/data/abs/streptocyanine_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## 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 b23561d0..a238170f 100644 --- a/static/data/abs/streptocyanine_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine_CC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine_CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine_CC2_aug-cc-pVTZ.dat index 4c839193..b05a0eb4 100644 --- a/static/data/abs/streptocyanine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine_CC3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine_CC3_aug-cc-pVTZ.dat index 253fdcb0..1a09b35a 100644 --- a/static/data/abs/streptocyanine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine_CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine_CCSDT-3_aug-cc-pVTZ.dat index bec0fc2a..1aa306f6 100644 --- a/static/data/abs/streptocyanine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine_CCSDT_aug-cc-pVTZ.dat index 069e8034..1c51548c 100644 --- a/static/data/abs/streptocyanine_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine_CCSDT_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine_CCSD_aug-cc-pVTZ.dat index f77c2da8..571371c2 100644 --- a/static/data/abs/streptocyanine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine_CIS(D)_aug-cc-pVTZ.dat index fa1baaa4..a4319a1b 100644 --- a/static/data/abs/streptocyanine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine_CIS(D-infty)_aug-cc-pVTZ.dat index f203c647..f41e6507 100644 --- a/static/data/abs/streptocyanine_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine_CIS(D-infty)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D$_\infty$),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine_STEOM_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine_STEOM_aug-cc-pVTZ.dat index 8dae1963..06a447dc 100644 --- a/static/data/abs/streptocyanine_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine_STEOM_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat index 47a3cdfc..19e19a71 100644 --- a/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat index 96dccb2e..ac6f69d1 100644 --- a/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## 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 b783688c..c41de611 100644 --- a/static/data/abs/thioformaldehyde_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat index 3c503f13..fbb06d3c 100644 --- a/static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 0aecd227..0e875579 100644 --- a/static/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat index 07d88bb3..08052d9c 100644 --- a/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDTQ,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat index b3309708..ff04d5a3 100644 --- a/static/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat index 6524acb3..a46dfe62 100644 --- a/static/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioformaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat index 8e9377cb..a5f43eaf 100644 --- a/static/data/abs/thioformaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D$_\infty$),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioformaldehyde_STEOM_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_STEOM_aug-cc-pVTZ.dat index f049aa21..4644b1cd 100644 --- a/static/data/abs/thioformaldehyde_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_STEOM_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat index 4d3594f9..b7a01a25 100644 --- a/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat index 3b380065..a3946dfd 100644 --- a/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## 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 3d2cb4b5..16913de2 100644 --- a/static/data/fluo/acetylene_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat index 666e6caf..169ad9d7 100644 --- a/static/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat index 9859b3a4..3707dc46 100644 --- a/static/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat index 0ec23d6e..c9b48c28 100644 --- a/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDTQ,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat index 9579e5fc..4361d94b 100644 --- a/static/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat index cbbcdf21..7bd8d8ea 100644 --- a/static/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/acetylene_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CIS(D-infty)_aug-cc-pVTZ.dat index 2827dcfc..e0ee6e7b 100644 --- a/static/data/fluo/acetylene_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CIS(D-infty)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D$_\infty$),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/acetylene_STEOM_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_STEOM_aug-cc-pVTZ.dat index 95f56449..11edb5df 100644 --- a/static/data/fluo/acetylene_STEOM_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_STEOM_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat index 14c7f12d..00a70f94 100644 --- a/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat index adaacfe5..98ff3cc9 100644 --- a/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## 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 75dc2def..64d73191 100644 --- a/static/data/fluo/diazomethane_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat index 47f68848..1b882771 100644 --- a/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat index 5aa19e69..ac28ef2c 100644 --- a/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat index ec0f544a..0de0b14b 100644 --- a/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat index dbbab257..87ba53bb 100644 --- a/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/diazomethane_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CIS(D-infty)_aug-cc-pVTZ.dat index c69c7e62..33da1735 100644 --- a/static/data/fluo/diazomethane_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CIS(D-infty)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D$_\infty$),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/diazomethane_STEOM_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_STEOM_aug-cc-pVTZ.dat index 31a688ec..4ebac11d 100644 --- a/static/data/fluo/diazomethane_STEOM_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_STEOM_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat index ab9426ab..49258c4b 100644 --- a/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat index c81f656c..b998c0c5 100644 --- a/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## 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 0d6a4799..ca27e6fc 100644 --- a/static/data/fluo/formaldehyde_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat index 6e82e5fa..1de4fc5a 100644 --- a/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 6578eecd..8e977fea 100644 --- a/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat index 99366689..57f34de5 100644 --- a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDTQ,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat index a2446689..899c393e 100644 --- a/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat index a20bb36c..28ab9b21 100644 --- a/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat index de9343c0..2b61063b 100644 --- a/static/data/fluo/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D$_\infty$),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_STEOM_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_STEOM_aug-cc-pVTZ.dat index cb762e27..2c7e49c1 100644 --- a/static/data/fluo/formaldehyde_STEOM_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_STEOM_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat index b630bbaa..e2ddca9a 100644 --- a/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat index 0954bcd7..304c1765 100644 --- a/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## 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 83163457..692abc29 100644 --- a/static/data/fluo/ketene_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat index 09919cff..09230dcf 100644 --- a/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat index 5883f1ee..d682561a 100644 --- a/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat index 34e135b2..b7fcfc68 100644 --- a/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat index e7619b9d..6dd165bd 100644 --- a/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/ketene_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CIS(D-infty)_aug-cc-pVTZ.dat index f662cbaa..7c1534aa 100644 --- a/static/data/fluo/ketene_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CIS(D-infty)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D$_\infty$),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/ketene_STEOM_aug-cc-pVTZ.dat b/static/data/fluo/ketene_STEOM_aug-cc-pVTZ.dat index bf330ccc..cab9426b 100644 --- a/static/data/fluo/ketene_STEOM_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_STEOM_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat index 0b1bfd48..179a4eb4 100644 --- a/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat index 40d66173..16af5084 100644 --- a/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## 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 34b04f9f..3f2a90be 100644 --- a/static/data/fluo/nitrosomethane_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat index 97e643bc..d89a2efd 100644 --- a/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat index 747dfd2c..cbd51c3f 100644 --- a/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat index 8451cb8a..ce7d0393 100644 --- a/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat index d2cf69b6..9fad0cfc 100644 --- a/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat index db7cee2e..7b0c3d31 100644 --- a/static/data/fluo/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D$_\infty$),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/nitrosomethane_STEOM_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_STEOM_aug-cc-pVTZ.dat index 8cac0aa0..4329ebf7 100644 --- a/static/data/fluo/nitrosomethane_STEOM_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_STEOM_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat index 3a7be425..2da05245 100644 --- a/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat index 4582990a..b36d8120 100644 --- a/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## 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 40311948..0816cf46 100644 --- a/static/data/fluo/thioformaldehyde_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat index 01674e0a..f7157fec 100644 --- a/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 7576174e..577a387a 100644 --- a/static/data/fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat index f2eb1204..fd4637bf 100644 --- a/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDTQ,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat index 80dd2da5..95dfbd7e 100644 --- a/static/data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat index effaf5f9..6a81f292 100644 --- a/static/data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/thioformaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat index 342cca90..5ccba57f 100644 --- a/static/data/fluo/thioformaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D$_\infty$),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/thioformaldehyde_STEOM_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_STEOM_aug-cc-pVTZ.dat index 988f052c..4e20f1ad 100644 --- a/static/data/fluo/thioformaldehyde_STEOM_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_STEOM_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 110.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ##############