From ced02eba068a1707d73a88e970c3d2521a305f84 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 9 Sep 2020 11:32:12 +0200 Subject: [PATCH] Replace CC3(FC) by CC3 and delete doublons --- docs/examples/other/exotic-si1.tex | 2 +- .../abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 12 -------- .../abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 12 -------- ...Z.dat => acetaldehyde_CC3_aug-cc-pVQZ.dat} | 2 +- static/data/abs/acetone_CC3(FC)_6-31+G(d).dat | 17 ----------- .../data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat | 17 ----------- .../data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat | 17 ----------- ...c-pVQZ.dat => acetone_CC3_aug-cc-pVQZ.dat} | 2 +- .../abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat | 15 ---------- .../abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat | 15 ---------- ...pVQZ.dat => acetylene_CC3_aug-cc-pVQZ.dat} | 2 +- ...QZ.dat => acetylene_CC3_d-aug-cc-pVQZ.dat} | 2 +- .../data/abs/acrolein_CC3(FC)_6-31+G(d).dat | 18 ------------ .../data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat | 18 ------------ .../data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat | 18 ------------ ...-pVQZ.dat => acrolein_CC3_aug-cc-pVQZ.dat} | 2 +- .../data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat | 15 ---------- .../data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat | 15 ---------- .../data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat | 15 ---------- ...pVQZ.dat => ammonia_CC3_d-aug-cc-pVQZ.dat} | 2 +- ...pVTZ.dat => ammonia_CC3_d-aug-cc-pVTZ.dat} | 2 +- ...pVQZ.dat => ammonia_CC3_t-aug-cc-pVQZ.dat} | 2 +- static/data/abs/benzene_CC3(FC)_6-31+G(d).dat | 18 ------------ .../data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat | 18 ------------ .../data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat | 18 ------------ ...c-pVQZ.dat => benzene_CC3_aug-cc-pVQZ.dat} | 2 +- .../data/abs/butadiene_CC3(FC)_6-31+G(d).dat | 19 ------------ .../abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat | 19 ------------ .../abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat | 19 ------------ ...pVQZ.dat => butadiene_CC3_aug-cc-pVQZ.dat} | 2 +- ...QZ.dat => butadiene_CC3_d-aug-cc-pVQZ.dat} | 2 +- .../carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat | 21 -------------- .../carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat | 21 -------------- .../carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat | 21 -------------- ... => carbon_monoxide_CC3_d-aug-cc-pVQZ.dat} | 2 +- ... => carbon_monoxide_CC3_t-aug-cc-pVQZ.dat} | 2 +- .../carbonylfluoride_CC3(FC)_6-31+G(d).dat | 12 -------- .../carbonylfluoride_CC3(FC)_aug-cc-pVDZ.dat | 12 -------- .../carbonylfluoride_CC3(FC)_aug-cc-pVQZ.dat | 12 -------- ...t => carbonylfluoride_CC3_aug-cc-pV5Z.dat} | 2 +- ...t => carbonylfluoride_CC3_aug-cc-pVQZ.dat} | 2 +- static/data/abs/ccl2_CC3(FC)_6-31+G(d).dat | 14 --------- static/data/abs/ccl2_CC3(FC)_aug-cc-pVDZ.dat | 14 --------- static/data/abs/ccl2_CC3(FC)_aug-cc-pVTZ.dat | 14 --------- ...g-cc-pV5Z.dat => ccl2_CC3_aug-cc-pV5Z.dat} | 2 +- ...g-cc-pVQZ.dat => ccl2_CC3_aug-cc-pVQZ.dat} | 2 +- static/data/abs/cclf_CC3(FC)_6-31+G(d).dat | 11 ------- static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat | 11 ------- static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat | 11 ------- ...g-cc-pV5Z.dat => cclf_CC3_aug-cc-pV5Z.dat} | 2 +- ...g-cc-pVQZ.dat => cclf_CC3_aug-cc-pVQZ.dat} | 2 +- static/data/abs/cf2_CC3(FC)_6-31+G(d).dat | 12 -------- static/data/abs/cf2_CC3(FC)_aug-cc-pVDZ.dat | 12 -------- static/data/abs/cf2_CC3(FC)_aug-cc-pVTZ.dat | 12 -------- ...ug-cc-pV5Z.dat => cf2_CC3_aug-cc-pV5Z.dat} | 2 +- ...ug-cc-pVQZ.dat => cf2_CC3_aug-cc-pVQZ.dat} | 2 +- .../abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat | 14 --------- .../cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat | 14 --------- .../cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat | 14 --------- .../cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat | 14 --------- .../cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat | 14 --------- ...t => cyanoacetylene_CC3_d-aug-cc-pVQZ.dat} | 2 +- .../cyanoformaldehyde_CC3(FC)_6-31+G(d).dat | 14 --------- .../cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 14 --------- .../cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 14 --------- ... => cyanoformaldehyde_CC3_aug-cc-pVQZ.dat} | 2 +- ...> cyanoformaldehyde_CC3_d-aug-cc-pVQZ.dat} | 2 +- .../data/abs/cyanogen_CC3(FC)_6-31+G(d).dat | 13 --------- .../data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat | 13 --------- .../data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat | 13 --------- .../data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat | 13 --------- .../abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat | 13 --------- ...VQZ.dat => cyanogen_CC3_d-aug-cc-pVQZ.dat} | 2 +- .../abs/cyclopentadiene_CC3(FC)_6-31+G(d).dat | 20 ------------- .../cyclopentadiene_CC3(FC)_aug-cc-pVDZ.dat | 20 ------------- .../cyclopentadiene_CC3(FC)_aug-cc-pVTZ.dat | 20 ------------- ...at => cyclopentadiene_CC3_aug-cc-pVQZ.dat} | 2 +- .../abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat | 14 --------- .../abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat | 14 --------- ...Z.dat => cyclopropene_CC3_aug-cc-pVQZ.dat} | 2 +- .../cyclopropenethione_CC3(FC)_6-31+G(d).dat | 20 ------------- ...cyclopropenethione_CC3(FC)_aug-cc-pVDZ.dat | 20 ------------- ...cyclopropenethione_CC3(FC)_aug-cc-pVTZ.dat | 20 ------------- ...=> cyclopropenethione_CC3_aug-cc-pV5Z.dat} | 2 +- ...=> cyclopropenethione_CC3_aug-cc-pVQZ.dat} | 2 +- ... cyclopropenethione_CC3_d-aug-cc-pVQZ.dat} | 2 +- .../abs/cyclopropenone_CC3(FC)_6-31+G(d).dat | 21 -------------- .../cyclopropenone_CC3(FC)_aug-cc-pVDZ.dat | 21 -------------- .../cyclopropenone_CC3(FC)_aug-cc-pVTZ.dat | 21 -------------- ...dat => cyclopropenone_CC3_aug-cc-pV5Z.dat} | 2 +- ...dat => cyclopropenone_CC3_aug-cc-pVQZ.dat} | 2 +- ...t => cyclopropenone_CC3_d-aug-cc-pVQZ.dat} | 2 +- .../abs/diacetylene_CC3(FC)_6-31+G(d).dat | 14 --------- .../abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat | 14 --------- .../abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat | 14 --------- .../abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat | 14 --------- .../abs/diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat | 14 --------- ....dat => diacetylene_CC3_d-aug-cc-pVQZ.dat} | 2 +- .../abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat | 17 ----------- .../abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat | 17 ----------- ...Z.dat => diazomethane_CC3_aug-cc-pVQZ.dat} | 2 +- .../difluorodiazirine_CC3(FC)_6-31+G(d).dat | 16 ---------- .../difluorodiazirine_CC3(FC)_aug-cc-pVDZ.dat | 16 ---------- .../difluorodiazirine_CC3(FC)_aug-cc-pVTZ.dat | 16 ---------- ... => difluorodiazirine_CC3_aug-cc-pVQZ.dat} | 2 +- .../abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat | 21 -------------- .../abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat | 21 -------------- .../abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat | 21 -------------- ...Z.dat => dinitrogen_CC3_d-aug-cc-pVQZ.dat} | 2 +- ...Z.dat => dinitrogen_CC3_t-aug-cc-pVQZ.dat} | 2 +- .../data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat | 16 ---------- .../data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat | 16 ---------- ...-pVQZ.dat => ethylene_CC3_aug-cc-pVQZ.dat} | 2 +- ...VQZ.dat => ethylene_CC3_d-aug-cc-pVQZ.dat} | 2 +- .../abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 23 --------------- .../abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 23 --------------- ...Z.dat => formaldehyde_CC3_aug-cc-pVQZ.dat} | 2 +- ...dat => formaldehyde_CC3_d-aug-cc-pVQZ.dat} | 2 +- .../abs/formamide_CC3(FC)_aug-cc-pVDZ.dat | 16 ---------- .../abs/formamide_CC3(FC)_aug-cc-pVTZ.dat | 16 ---------- ...pVQZ.dat => formamide_CC3_aug-cc-pVQZ.dat} | 2 +- .../abs/formylfluoride_CC3(FC)_6-31+G(d).dat | 12 -------- .../formylfluoride_CC3(FC)_aug-cc-pVDZ.dat | 12 -------- .../formylfluoride_CC3(FC)_aug-cc-pVTZ.dat | 12 -------- ...dat => formylfluoride_CC3_aug-cc-pV5Z.dat} | 2 +- ...dat => formylfluoride_CC3_aug-cc-pVQZ.dat} | 2 +- static/data/abs/furan_CC3(FC)_6-31+G(d).dat | 20 ------------- static/data/abs/furan_CC3(FC)_aug-cc-pVDZ.dat | 20 ------------- static/data/abs/furan_CC3(FC)_aug-cc-pVTZ.dat | 20 ------------- ...-cc-pVQZ.dat => furan_CC3_aug-cc-pVQZ.dat} | 2 +- static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat | 19 ------------ .../data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat | 19 ------------ .../data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat | 19 ------------ ...c-pV5Z.dat => glyoxal_CC3_aug-cc-pV5Z.dat} | 2 +- ...c-pVQZ.dat => glyoxal_CC3_aug-cc-pVQZ.dat} | 2 +- ...pVQZ.dat => glyoxal_CC3_d-aug-cc-pVQZ.dat} | 2 +- static/data/abs/hccl_CC3(FC)_6-31+G(d).dat | 11 ------- static/data/abs/hccl_CC3(FC)_aug-cc-pVDZ.dat | 11 ------- static/data/abs/hccl_CC3(FC)_aug-cc-pVTZ.dat | 11 ------- ...g-cc-pVQZ.dat => hccl_CC3_aug-cc-pV5Z.dat} | 2 +- ...g-cc-pV5Z.dat => hccl_CC3_aug-cc-pVQZ.dat} | 2 +- static/data/abs/hcf_CC3(FC)_6-31+G(d).dat | 11 ------- static/data/abs/hcf_CC3(FC)_aug-cc-pV5Z.dat | 11 ------- static/data/abs/hcf_CC3(FC)_aug-cc-pVDZ.dat | 11 ------- ...ug-cc-pVTZ.dat => hcf_CC3_aug-cc-pV5Z.dat} | 2 +- ...ug-cc-pVQZ.dat => hcf_CC3_aug-cc-pVQZ.dat} | 2 +- static/data/abs/hcp_CC3(FC)_6-31+G(d).dat | 14 --------- static/data/abs/hcp_CC3(FC)_aug-cc-pVDZ.dat | 14 --------- static/data/abs/hcp_CC3(FC)_aug-cc-pVTZ.dat | 14 --------- ...ug-cc-pV5Z.dat => hcp_CC3_aug-cc-pV5Z.dat} | 2 +- ...ug-cc-pVQZ.dat => hcp_CC3_aug-cc-pVQZ.dat} | 2 +- static/data/abs/hpo_CC3(FC)_6-31+G(d).dat | 11 ------- static/data/abs/hpo_CC3(FC)_aug-cc-pVQZ.dat | 11 ------- static/data/abs/hpo_CC3(FC)_aug-cc-pVTZ.dat | 11 ------- ...ug-cc-pV5Z.dat => hpo_CC3_aug-cc-pV5Z.dat} | 2 +- ...ug-cc-pVDZ.dat => hpo_CC3_aug-cc-pVQZ.dat} | 2 +- static/data/abs/hps_CC3(FC)_6-31+G(d).dat | 11 ------- static/data/abs/hps_CC3(FC)_aug-cc-pVQZ.dat | 11 ------- static/data/abs/hps_CC3(FC)_aug-cc-pVTZ.dat | 11 ------- ...ug-cc-pV5Z.dat => hps_CC3_aug-cc-pV5Z.dat} | 2 +- ...ug-cc-pVDZ.dat => hps_CC3_aug-cc-pVQZ.dat} | 2 +- static/data/abs/hsif_CC3(FC)_6-31+G(d).dat | 11 ------- static/data/abs/hsif_CC3(FC)_aug-cc-pVDZ.dat | 11 ------- static/data/abs/hsif_CC3(FC)_aug-cc-pVQZ.dat | 11 ------- ...g-cc-pV5Z.dat => hsif_CC3_aug-cc-pV5Z.dat} | 2 +- ...g-cc-pVTZ.dat => hsif_CC3_aug-cc-pVQZ.dat} | 2 +- .../hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat | 11 ------- .../hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat | 11 ------- .../hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat | 11 ------- ...> hydrogen_chloride_CC3_d-aug-cc-pVQZ.dat} | 2 +- ...> hydrogen_chloride_CC3_d-aug-cc-pVTZ.dat} | 2 +- ...> hydrogen_chloride_CC3_t-aug-cc-pVQZ.dat} | 2 +- .../hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat | 14 --------- .../hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat | 14 --------- .../hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat | 14 --------- ...=> hydrogen_sulfide_CC3_d-aug-cc-pVQZ.dat} | 2 +- ...=> hydrogen_sulfide_CC3_d-aug-cc-pVTZ.dat} | 2 +- ...=> hydrogen_sulfide_CC3_t-aug-cc-pVQZ.dat} | 2 +- .../data/abs/imidazole_CC3(FC)_6-31+G(d).dat | 18 ------------ .../abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat | 18 ------------ .../abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat | 18 ------------ ...pVQZ.dat => imidazole_CC3_aug-cc-pVQZ.dat} | 2 +- .../data/abs/isobutene_CC3(FC)_6-31+G(d).dat | 13 --------- .../abs/isobutene_CC3(FC)_aug-cc-pVDZ.dat | 13 --------- .../abs/isobutene_CC3(FC)_aug-cc-pVTZ.dat | 13 --------- ...pVQZ.dat => isobutene_CC3_aug-cc-pVQZ.dat} | 2 +- .../data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat | 17 ----------- .../data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat | 17 ----------- ...cc-pVQZ.dat => ketene_CC3_aug-cc-pVQZ.dat} | 2 +- .../abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat | 12 -------- .../abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat | 12 -------- ...QZ.dat => methanimine_CC3_aug-cc-pVQZ.dat} | 2 +- ....dat => methanimine_CC3_d-aug-cc-pVQZ.dat} | 2 +- ...ethylenecyclopropene_CC3(FC)_6-31+G(d).dat | 16 ---------- ...hylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat | 16 ---------- ...hylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat | 16 ---------- ...methylenecyclopropene_CC3_aug-cc-pV5Z.dat} | 2 +- ...methylenecyclopropene_CC3_aug-cc-pVQZ.dat} | 2 +- ...thylenecyclopropene_CC3_d-aug-cc-pVQZ.dat} | 2 +- .../nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat | 15 ---------- .../nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat | 15 ---------- ...dat => nitrosomethane_CC3_aug-cc-pVQZ.dat} | 2 +- .../data/abs/propynal_CC3(FC)_6-31+G(d).dat | 14 --------- .../data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat | 14 --------- .../data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat | 14 --------- ...-pVQZ.dat => propynal_CC3_aug-cc-pVQZ.dat} | 2 +- ...VQZ.dat => propynal_CC3_d-aug-cc-pVQZ.dat} | 2 +- .../data/abs/pyrazine_CC3(FC)_6-31+G(d).dat | 27 ----------------- .../data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat | 27 ----------------- .../data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat | 27 ----------------- ...-pVQZ.dat => pyrazine_CC3_aug-cc-pVQZ.dat} | 2 +- .../data/abs/pyridazine_CC3(FC)_6-31+G(d).dat | 21 -------------- .../abs/pyridazine_CC3(FC)_aug-cc-pVDZ.dat | 21 -------------- .../abs/pyridazine_CC3(FC)_aug-cc-pVTZ.dat | 21 -------------- ...VQZ.dat => pyridazine_CC3_aug-cc-pVQZ.dat} | 2 +- .../data/abs/pyridine_CC3(FC)_6-31+G(d).dat | 25 ---------------- .../data/abs/pyridine_CC3(FC)_aug-cc-pVDZ.dat | 25 ---------------- .../data/abs/pyridine_CC3(FC)_aug-cc-pVTZ.dat | 25 ---------------- ...-pVQZ.dat => pyridine_CC3_aug-cc-pVQZ.dat} | 2 +- .../data/abs/pyrimidine_CC3(FC)_6-31+G(d).dat | 21 -------------- .../abs/pyrimidine_CC3(FC)_aug-cc-pVDZ.dat | 21 -------------- .../abs/pyrimidine_CC3(FC)_aug-cc-pVTZ.dat | 21 -------------- ...VQZ.dat => pyrimidine_CC3_aug-cc-pVQZ.dat} | 2 +- static/data/abs/pyrrole_CC3(FC)_6-31+G(d).dat | 20 ------------- .../data/abs/pyrrole_CC3(FC)_aug-cc-pVDZ.dat | 20 ------------- .../data/abs/pyrrole_CC3(FC)_aug-cc-pVTZ.dat | 20 ------------- ...c-pVQZ.dat => pyrrole_CC3_aug-cc-pVQZ.dat} | 2 +- static/data/abs/sicl2_CC3(FC)_6-31+G(d).dat | 12 -------- static/data/abs/sicl2_CC3(FC)_aug-cc-pVDZ.dat | 12 -------- static/data/abs/sicl2_CC3(FC)_aug-cc-pVTZ.dat | 12 -------- ...-cc-pV5Z.dat => sicl2_CC3_aug-cc-pV5Z.dat} | 2 +- ...-cc-pVQZ.dat => sicl2_CC3_aug-cc-pVQZ.dat} | 2 +- .../data/abs/silylidene_CC3(FC)_6-31+G(d).dat | 12 -------- .../abs/silylidene_CC3(FC)_aug-cc-pVDZ.dat | 12 -------- .../abs/silylidene_CC3(FC)_aug-cc-pVTZ.dat | 12 -------- ...V5Z.dat => silylidene_CC3_aug-cc-pV5Z.dat} | 2 +- ...VQZ.dat => silylidene_CC3_aug-cc-pVQZ.dat} | 2 +- .../streptocyanine-c1_CC3(FC)_aug-cc-pVDZ.dat | 12 -------- .../streptocyanine-c1_CC3(FC)_aug-cc-pVTZ.dat | 12 -------- ... => streptocyanine-c1_CC3_aug-cc-pVQZ.dat} | 2 +- .../data/abs/tetrazine_CC3(FC)_6-31+G(d).dat | 29 ------------------- .../abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat | 29 ------------------- .../abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat | 29 ------------------- ...pVQZ.dat => tetrazine_CC3_aug-cc-pVQZ.dat} | 2 +- .../abs/thioacetone_CC3(FC)_6-31+G(d).dat | 17 ----------- .../abs/thioacetone_CC3(FC)_aug-cc-pVDZ.dat | 17 ----------- .../abs/thioacetone_CC3(FC)_aug-cc-pVTZ.dat | 17 ----------- ...QZ.dat => thioacetone_CC3_aug-cc-pVQZ.dat} | 2 +- .../thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 16 ---------- .../thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 16 ---------- ...t => thioformaldehyde_CC3_aug-cc-pVQZ.dat} | 2 +- ...=> thioformaldehyde_CC3_d-aug-cc-pVQZ.dat} | 2 +- .../data/abs/thiophene_CC3(FC)_6-31+G(d).dat | 22 -------------- .../abs/thiophene_CC3(FC)_aug-cc-pVDZ.dat | 22 -------------- .../abs/thiophene_CC3(FC)_aug-cc-pVTZ.dat | 22 -------------- ...pVQZ.dat => thiophene_CC3_aug-cc-pVQZ.dat} | 2 +- .../abs/thiopropynal_CC3(FC)_6-31+G(d).dat | 12 -------- .../abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat | 12 -------- .../abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat | 12 -------- ...Z.dat => thiopropynal_CC3_aug-cc-pVQZ.dat} | 2 +- .../data/abs/triazine_CC3(FC)_6-31+G(d).dat | 24 --------------- .../data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat | 24 --------------- .../data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat | 24 --------------- ...-pVQZ.dat => triazine_CC3_aug-cc-pVQZ.dat} | 2 +- static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat | 16 ---------- static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat | 16 ---------- static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat | 16 ---------- ...c-pVQZ.dat => water_CC3_d-aug-cc-pVQZ.dat} | 2 +- ...c-pVTZ.dat => water_CC3_d-aug-cc-pVTZ.dat} | 2 +- ...c-pVQZ.dat => water_CC3_t-aug-cc-pVQZ.dat} | 2 +- .../fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat | 12 -------- .../fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat | 12 -------- ...pVQZ.dat => acetylene_CC3_aug-cc-pVQZ.dat} | 2 +- ...QZ.dat => acetylene_CC3_d-aug-cc-pVQZ.dat} | 2 +- .../fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat | 11 ------- .../cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat | 11 ------- .../cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat | 11 ------- .../cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat | 11 ------- .../data/fluo/cyanogen_CC3(FC)_6-31+G(d).dat | 11 ------- .../fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat | 11 ------- .../fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat | 11 ------- .../fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat | 11 ------- .../fluo/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat | 11 ------- ...VQZ.dat => cyanogen_CC3_d-aug-cc-pVQZ.dat} | 2 +- .../fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat | 11 ------- .../fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat | 11 ------- ...Z.dat => diazomethane_CC3_aug-cc-pVQZ.dat} | 2 +- .../fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 11 ------- .../fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 11 ------- ...Z.dat => formaldehyde_CC3_aug-cc-pVQZ.dat} | 2 +- ...dat => formaldehyde_CC3_d-aug-cc-pVQZ.dat} | 2 +- .../data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat | 11 ------- .../data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat | 11 ------- ...cc-pVQZ.dat => ketene_CC3_aug-cc-pVQZ.dat} | 2 +- .../nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat | 11 ------- .../nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat | 11 ------- ...dat => nitrosomethane_CC3_aug-cc-pVQZ.dat} | 2 +- .../thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 11 ------- ...thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat | 11 ------- ...t => thioformaldehyde_CC3_aug-cc-pVQZ.dat} | 2 +- ...=> thioformaldehyde_CC3_d-aug-cc-pVQZ.dat} | 2 +- 301 files changed, 109 insertions(+), 3116 deletions(-) delete mode 100644 static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat => acetaldehyde_CC3_aug-cc-pVQZ.dat} (96%) delete mode 100644 static/data/abs/acetone_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{acetone_CC3(FC)_aug-cc-pVQZ.dat => acetone_CC3_aug-cc-pVQZ.dat} (97%) delete mode 100644 static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{acetylene_CC3(FC)_aug-cc-pVQZ.dat => acetylene_CC3_aug-cc-pVQZ.dat} (97%) rename static/data/abs/{acetylene_CC3(FC)_d-aug-cc-pVQZ.dat => acetylene_CC3_d-aug-cc-pVQZ.dat} (97%) delete mode 100644 static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{acrolein_CC3(FC)_aug-cc-pVQZ.dat => acrolein_CC3_aug-cc-pVQZ.dat} (98%) delete mode 100644 static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat delete mode 100644 static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{ammonia_CC3(FC)_d-aug-cc-pVQZ.dat => ammonia_CC3_d-aug-cc-pVQZ.dat} (97%) rename static/data/abs/{ammonia_CC3(FC)_d-aug-cc-pVTZ.dat => ammonia_CC3_d-aug-cc-pVTZ.dat} (97%) rename static/data/abs/{ammonia_CC3(FC)_t-aug-cc-pVQZ.dat => ammonia_CC3_t-aug-cc-pVQZ.dat} (97%) delete mode 100644 static/data/abs/benzene_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{benzene_CC3(FC)_aug-cc-pVQZ.dat => benzene_CC3_aug-cc-pVQZ.dat} (98%) delete mode 100644 static/data/abs/butadiene_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{butadiene_CC3(FC)_aug-cc-pVQZ.dat => butadiene_CC3_aug-cc-pVQZ.dat} (98%) rename static/data/abs/{butadiene_CC3(FC)_d-aug-cc-pVQZ.dat => butadiene_CC3_d-aug-cc-pVQZ.dat} (95%) delete mode 100644 static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat delete mode 100644 static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat => carbon_monoxide_CC3_d-aug-cc-pVQZ.dat} (98%) rename static/data/abs/{carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat => carbon_monoxide_CC3_t-aug-cc-pVQZ.dat} (98%) delete mode 100644 static/data/abs/carbonylfluoride_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVQZ.dat rename static/data/abs/{carbonylfluoride_CC3(FC)_aug-cc-pV5Z.dat => carbonylfluoride_CC3_aug-cc-pV5Z.dat} (96%) rename static/data/abs/{carbonylfluoride_CC3(FC)_aug-cc-pVTZ.dat => carbonylfluoride_CC3_aug-cc-pVQZ.dat} (96%) delete mode 100644 static/data/abs/ccl2_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/ccl2_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/ccl2_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{ccl2_CC3(FC)_aug-cc-pV5Z.dat => ccl2_CC3_aug-cc-pV5Z.dat} (97%) rename static/data/abs/{ccl2_CC3(FC)_aug-cc-pVQZ.dat => ccl2_CC3_aug-cc-pVQZ.dat} (97%) delete mode 100644 static/data/abs/cclf_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{cclf_CC3(FC)_aug-cc-pV5Z.dat => cclf_CC3_aug-cc-pV5Z.dat} (95%) rename static/data/abs/{cclf_CC3(FC)_aug-cc-pVQZ.dat => cclf_CC3_aug-cc-pVQZ.dat} (95%) delete mode 100644 static/data/abs/cf2_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/cf2_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/cf2_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{cf2_CC3(FC)_aug-cc-pV5Z.dat => cf2_CC3_aug-cc-pV5Z.dat} (96%) rename static/data/abs/{cf2_CC3(FC)_aug-cc-pVQZ.dat => cf2_CC3_aug-cc-pVQZ.dat} (96%) delete mode 100644 static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat delete mode 100644 static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat rename static/data/abs/{cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat => cyanoacetylene_CC3_d-aug-cc-pVQZ.dat} (97%) delete mode 100644 static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat => cyanoformaldehyde_CC3_aug-cc-pVQZ.dat} (97%) rename static/data/abs/{cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat => cyanoformaldehyde_CC3_d-aug-cc-pVQZ.dat} (97%) delete mode 100644 static/data/abs/cyanogen_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat delete mode 100644 static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat rename static/data/abs/{cyanogen_CC3(FC)_aug-cc-pVQZ.dat => cyanogen_CC3_d-aug-cc-pVQZ.dat} (96%) delete mode 100644 static/data/abs/cyclopentadiene_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{cyclopentadiene_CC3(FC)_aug-cc-pVQZ.dat => cyclopentadiene_CC3_aug-cc-pVQZ.dat} (98%) delete mode 100644 static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{cyclopropene_CC3(FC)_aug-cc-pVQZ.dat => cyclopropene_CC3_aug-cc-pVQZ.dat} (97%) delete mode 100644 static/data/abs/cyclopropenethione_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{cyclopropenethione_CC3(FC)_aug-cc-pV5Z.dat => cyclopropenethione_CC3_aug-cc-pV5Z.dat} (98%) rename static/data/abs/{cyclopropenethione_CC3(FC)_aug-cc-pVQZ.dat => cyclopropenethione_CC3_aug-cc-pVQZ.dat} (98%) rename static/data/abs/{cyclopropenethione_CC3(FC)_d-aug-cc-pVQZ.dat => cyclopropenethione_CC3_d-aug-cc-pVQZ.dat} (98%) delete mode 100644 static/data/abs/cyclopropenone_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{cyclopropenone_CC3(FC)_aug-cc-pV5Z.dat => cyclopropenone_CC3_aug-cc-pV5Z.dat} (98%) rename static/data/abs/{cyclopropenone_CC3(FC)_aug-cc-pVQZ.dat => cyclopropenone_CC3_aug-cc-pVQZ.dat} (98%) rename static/data/abs/{cyclopropenone_CC3(FC)_d-aug-cc-pVQZ.dat => cyclopropenone_CC3_d-aug-cc-pVQZ.dat} (98%) delete mode 100644 static/data/abs/diacetylene_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat delete mode 100644 static/data/abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat rename static/data/abs/{diacetylene_CC3(FC)_aug-cc-pVQZ.dat => diacetylene_CC3_d-aug-cc-pVQZ.dat} (97%) delete mode 100644 static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{diazomethane_CC3(FC)_aug-cc-pVQZ.dat => diazomethane_CC3_aug-cc-pVQZ.dat} (97%) delete mode 100644 static/data/abs/difluorodiazirine_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{difluorodiazirine_CC3(FC)_aug-cc-pVQZ.dat => difluorodiazirine_CC3_aug-cc-pVQZ.dat} (97%) delete mode 100644 static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat delete mode 100644 static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat => dinitrogen_CC3_d-aug-cc-pVQZ.dat} (98%) rename static/data/abs/{dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat => dinitrogen_CC3_t-aug-cc-pVQZ.dat} (98%) delete mode 100644 static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{ethylene_CC3(FC)_aug-cc-pVQZ.dat => ethylene_CC3_aug-cc-pVQZ.dat} (97%) rename static/data/abs/{ethylene_CC3(FC)_d-aug-cc-pVQZ.dat => ethylene_CC3_d-aug-cc-pVQZ.dat} (97%) delete mode 100644 static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{formaldehyde_CC3(FC)_aug-cc-pVQZ.dat => formaldehyde_CC3_aug-cc-pVQZ.dat} (98%) rename static/data/abs/{formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat => formaldehyde_CC3_d-aug-cc-pVQZ.dat} (98%) delete mode 100644 static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{formamide_CC3(FC)_aug-cc-pVQZ.dat => formamide_CC3_aug-cc-pVQZ.dat} (97%) delete mode 100644 static/data/abs/formylfluoride_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{formylfluoride_CC3(FC)_aug-cc-pV5Z.dat => formylfluoride_CC3_aug-cc-pV5Z.dat} (96%) rename static/data/abs/{formylfluoride_CC3(FC)_aug-cc-pVQZ.dat => formylfluoride_CC3_aug-cc-pVQZ.dat} (96%) delete mode 100644 static/data/abs/furan_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/furan_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/furan_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{furan_CC3(FC)_aug-cc-pVQZ.dat => furan_CC3_aug-cc-pVQZ.dat} (98%) delete mode 100644 static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{glyoxal_CC3(FC)_aug-cc-pV5Z.dat => glyoxal_CC3_aug-cc-pV5Z.dat} (98%) rename static/data/abs/{glyoxal_CC3(FC)_aug-cc-pVQZ.dat => glyoxal_CC3_aug-cc-pVQZ.dat} (98%) rename static/data/abs/{glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat => glyoxal_CC3_d-aug-cc-pVQZ.dat} (98%) delete mode 100644 static/data/abs/hccl_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/hccl_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/hccl_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{hccl_CC3(FC)_aug-cc-pVQZ.dat => hccl_CC3_aug-cc-pV5Z.dat} (95%) rename static/data/abs/{hccl_CC3(FC)_aug-cc-pV5Z.dat => hccl_CC3_aug-cc-pVQZ.dat} (95%) delete mode 100644 static/data/abs/hcf_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/hcf_CC3(FC)_aug-cc-pV5Z.dat delete mode 100644 static/data/abs/hcf_CC3(FC)_aug-cc-pVDZ.dat rename static/data/abs/{hcf_CC3(FC)_aug-cc-pVTZ.dat => hcf_CC3_aug-cc-pV5Z.dat} (95%) rename static/data/abs/{hcf_CC3(FC)_aug-cc-pVQZ.dat => hcf_CC3_aug-cc-pVQZ.dat} (95%) delete mode 100644 static/data/abs/hcp_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/hcp_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/hcp_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{hcp_CC3(FC)_aug-cc-pV5Z.dat => hcp_CC3_aug-cc-pV5Z.dat} (97%) rename static/data/abs/{hcp_CC3(FC)_aug-cc-pVQZ.dat => hcp_CC3_aug-cc-pVQZ.dat} (97%) delete mode 100644 static/data/abs/hpo_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/hpo_CC3(FC)_aug-cc-pVQZ.dat delete mode 100644 static/data/abs/hpo_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{hpo_CC3(FC)_aug-cc-pV5Z.dat => hpo_CC3_aug-cc-pV5Z.dat} (95%) rename static/data/abs/{hpo_CC3(FC)_aug-cc-pVDZ.dat => hpo_CC3_aug-cc-pVQZ.dat} (95%) delete mode 100644 static/data/abs/hps_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/hps_CC3(FC)_aug-cc-pVQZ.dat delete mode 100644 static/data/abs/hps_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{hps_CC3(FC)_aug-cc-pV5Z.dat => hps_CC3_aug-cc-pV5Z.dat} (95%) rename static/data/abs/{hps_CC3(FC)_aug-cc-pVDZ.dat => hps_CC3_aug-cc-pVQZ.dat} (95%) delete mode 100644 static/data/abs/hsif_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/hsif_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/hsif_CC3(FC)_aug-cc-pVQZ.dat rename static/data/abs/{hsif_CC3(FC)_aug-cc-pV5Z.dat => hsif_CC3_aug-cc-pV5Z.dat} (95%) rename static/data/abs/{hsif_CC3(FC)_aug-cc-pVTZ.dat => hsif_CC3_aug-cc-pVQZ.dat} (95%) delete mode 100644 static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat delete mode 100644 static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat => hydrogen_chloride_CC3_d-aug-cc-pVQZ.dat} (95%) rename static/data/abs/{hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat => hydrogen_chloride_CC3_d-aug-cc-pVTZ.dat} (95%) rename static/data/abs/{hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat => hydrogen_chloride_CC3_t-aug-cc-pVQZ.dat} (95%) delete mode 100644 static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat delete mode 100644 static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat => hydrogen_sulfide_CC3_d-aug-cc-pVQZ.dat} (97%) rename static/data/abs/{hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat => hydrogen_sulfide_CC3_d-aug-cc-pVTZ.dat} (97%) rename static/data/abs/{hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat => hydrogen_sulfide_CC3_t-aug-cc-pVQZ.dat} (97%) delete mode 100644 static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{imidazole_CC3(FC)_aug-cc-pVQZ.dat => imidazole_CC3_aug-cc-pVQZ.dat} (98%) delete mode 100644 static/data/abs/isobutene_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/isobutene_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/isobutene_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{isobutene_CC3(FC)_aug-cc-pVQZ.dat => isobutene_CC3_aug-cc-pVQZ.dat} (96%) delete mode 100644 static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{ketene_CC3(FC)_aug-cc-pVQZ.dat => ketene_CC3_aug-cc-pVQZ.dat} (97%) delete mode 100644 static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{methanimine_CC3(FC)_aug-cc-pVQZ.dat => methanimine_CC3_aug-cc-pVQZ.dat} (96%) rename static/data/abs/{methanimine_CC3(FC)_d-aug-cc-pVQZ.dat => methanimine_CC3_d-aug-cc-pVQZ.dat} (96%) delete mode 100644 static/data/abs/methylenecyclopropene_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{methylenecyclopropene_CC3(FC)_aug-cc-pV5Z.dat => methylenecyclopropene_CC3_aug-cc-pV5Z.dat} (97%) rename static/data/abs/{methylenecyclopropene_CC3(FC)_aug-cc-pVQZ.dat => methylenecyclopropene_CC3_aug-cc-pVQZ.dat} (97%) rename static/data/abs/{methylenecyclopropene_CC3(FC)_d-aug-cc-pVQZ.dat => methylenecyclopropene_CC3_d-aug-cc-pVQZ.dat} (97%) delete mode 100644 static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat => nitrosomethane_CC3_aug-cc-pVQZ.dat} (97%) delete mode 100644 static/data/abs/propynal_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{propynal_CC3(FC)_aug-cc-pVQZ.dat => propynal_CC3_aug-cc-pVQZ.dat} (97%) rename static/data/abs/{propynal_CC3(FC)_d-aug-cc-pVQZ.dat => propynal_CC3_d-aug-cc-pVQZ.dat} (97%) delete mode 100644 static/data/abs/pyrazine_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 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static/data/abs/{pyrimidine_CC3(FC)_aug-cc-pVQZ.dat => pyrimidine_CC3_aug-cc-pVQZ.dat} (98%) delete mode 100644 static/data/abs/pyrrole_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/pyrrole_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/pyrrole_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{pyrrole_CC3(FC)_aug-cc-pVQZ.dat => pyrrole_CC3_aug-cc-pVQZ.dat} (98%) delete mode 100644 static/data/abs/sicl2_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/sicl2_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/sicl2_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{sicl2_CC3(FC)_aug-cc-pV5Z.dat => sicl2_CC3_aug-cc-pV5Z.dat} (96%) rename static/data/abs/{sicl2_CC3(FC)_aug-cc-pVQZ.dat => sicl2_CC3_aug-cc-pVQZ.dat} (96%) delete mode 100644 static/data/abs/silylidene_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/silylidene_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/silylidene_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{silylidene_CC3(FC)_aug-cc-pV5Z.dat => silylidene_CC3_aug-cc-pV5Z.dat} (96%) rename static/data/abs/{silylidene_CC3(FC)_aug-cc-pVQZ.dat => silylidene_CC3_aug-cc-pVQZ.dat} (96%) delete mode 100644 static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{streptocyanine-c1_CC3(FC)_aug-cc-pVQZ.dat => streptocyanine-c1_CC3_aug-cc-pVQZ.dat} (96%) delete mode 100644 static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{tetrazine_CC3(FC)_aug-cc-pVQZ.dat => tetrazine_CC3_aug-cc-pVQZ.dat} (98%) delete mode 100644 static/data/abs/thioacetone_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/thioacetone_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/thioacetone_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{thioacetone_CC3(FC)_aug-cc-pVQZ.dat => thioacetone_CC3_aug-cc-pVQZ.dat} (97%) delete mode 100644 static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat => thioformaldehyde_CC3_aug-cc-pVQZ.dat} (97%) rename static/data/abs/{thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat => thioformaldehyde_CC3_d-aug-cc-pVQZ.dat} (97%) delete mode 100644 static/data/abs/thiophene_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/thiophene_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/thiophene_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{thiophene_CC3(FC)_aug-cc-pVQZ.dat => thiophene_CC3_aug-cc-pVQZ.dat} (98%) delete mode 100644 static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{thiopropynal_CC3(FC)_aug-cc-pVQZ.dat => thiopropynal_CC3_aug-cc-pVQZ.dat} (96%) delete mode 100644 static/data/abs/triazine_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{triazine_CC3(FC)_aug-cc-pVQZ.dat => triazine_CC3_aug-cc-pVQZ.dat} (98%) delete mode 100644 static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat delete mode 100644 static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat rename static/data/abs/{water_CC3(FC)_d-aug-cc-pVQZ.dat => water_CC3_d-aug-cc-pVQZ.dat} (97%) rename static/data/abs/{water_CC3(FC)_d-aug-cc-pVTZ.dat => water_CC3_d-aug-cc-pVTZ.dat} (97%) rename static/data/abs/{water_CC3(FC)_t-aug-cc-pVQZ.dat => water_CC3_t-aug-cc-pVQZ.dat} (97%) delete mode 100644 static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat rename static/data/fluo/{acetylene_CC3(FC)_aug-cc-pVQZ.dat => acetylene_CC3_aug-cc-pVQZ.dat} (96%) rename static/data/fluo/{acetylene_CC3(FC)_d-aug-cc-pVQZ.dat => acetylene_CC3_d-aug-cc-pVQZ.dat} (96%) delete mode 100644 static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat delete mode 100644 static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat delete mode 100644 static/data/fluo/cyanogen_CC3(FC)_6-31+G(d).dat delete mode 100644 static/data/fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat delete mode 100644 static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat delete mode 100644 static/data/fluo/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat rename static/data/fluo/{cyanogen_CC3(FC)_aug-cc-pVQZ.dat => cyanogen_CC3_d-aug-cc-pVQZ.dat} (95%) delete mode 100644 static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat rename static/data/fluo/{diazomethane_CC3(FC)_aug-cc-pVQZ.dat => diazomethane_CC3_aug-cc-pVQZ.dat} (95%) delete mode 100644 static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat rename static/data/fluo/{formaldehyde_CC3(FC)_aug-cc-pVQZ.dat => formaldehyde_CC3_aug-cc-pVQZ.dat} (95%) rename static/data/fluo/{formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat => formaldehyde_CC3_d-aug-cc-pVQZ.dat} (95%) delete mode 100644 static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat rename static/data/fluo/{ketene_CC3(FC)_aug-cc-pVQZ.dat => ketene_CC3_aug-cc-pVQZ.dat} (95%) delete mode 100644 static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat rename static/data/fluo/{nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat => nitrosomethane_CC3_aug-cc-pVQZ.dat} (95%) delete mode 100644 static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat delete mode 100644 static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat rename static/data/fluo/{thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat => thioformaldehyde_CC3_aug-cc-pVQZ.dat} (95%) rename static/data/fluo/{thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat => thioformaldehyde_CC3_d-aug-cc-pVQZ.dat} (95%) diff --git a/docs/examples/other/exotic-si1.tex b/docs/examples/other/exotic-si1.tex index 499b5ddb..4991dda0 100644 --- a/docs/examples/other/exotic-si1.tex +++ b/docs/examples/other/exotic-si1.tex @@ -39,7 +39,7 @@ \begin{tabular} & &{\Pop} & {\AVDZ} & {\AVTZ} & {\AVQZ} & {\AVQZ} & {\AVQZ} & {\ACVQZ}& {\AVPZ}\\ - & &CC3(FC) & CC3(FC) & CC3(FC) & CC3(FC) & CC3(SC) & CC3(Full) & CC3(Full) & CC3(FC) \\ + & &CC3 & CC3 & CC3 & CC3 & CC3(SC) & CC3(Full) & CC3(Full) & CC3 \\ Carbonylfluoride& $^1A_2$ &7.33 &7.34 &7.31 &7.31 & &7.29 &7.28 &7.31\\ & $^3A_2$ &7.03 &7.05 &7.03 &7.03 & &7.01 &7.00 &7.04\\ \ce{CCl2} & $^1B_1$ &2.71 &2.69 &2.61 &2.60 &2.59 &2.57 &2.57 &2.59\\ diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index b95b0724..00000000 --- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Acetaldehyde -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index e26e4b7a..00000000 --- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Acetaldehyde -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acetaldehyde_CC3_aug-cc-pVQZ.dat similarity index 96% rename from static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/acetaldehyde_CC3_aug-cc-pVQZ.dat index aa4abf0a..2296f4b2 100644 --- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetaldehyde_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetaldehyde # Comment : # code : Dalton -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/acetone_CC3(FC)_6-31+G(d).dat b/static/data/abs/acetone_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index b05bea3c..00000000 --- a/static/data/abs/acetone_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Acetone -# Comment : -# code : CFOUR -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.55 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.65 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.83 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.81 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.87 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.21 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false diff --git a/static/data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index f8237e0d..00000000 --- a/static/data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Acetone -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.50 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.31 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.37 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.39 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.56 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.16 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false diff --git a/static/data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 4db59408..00000000 --- a/static/data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Acetone -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.43 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.48 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.59 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.15 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false diff --git a/static/data/abs/acetone_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acetone_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/acetone_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/acetone_CC3_aug-cc-pVQZ.dat index 0ccdd73e..d0514a21 100644 --- a/static/data/abs/acetone_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetone_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetone # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index b1eeff85..00000000 --- a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Acetylene -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.51 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.48 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.13 _ _ false diff --git a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index b0692fe7..00000000 --- a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Acetylene -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false diff --git a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acetylene_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/acetylene_CC3_aug-cc-pVQZ.dat index 3af826f1..4dcbd372 100644 --- a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetylene_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetylene # Comment : # code : Dalton -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/acetylene_CC3_d-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/acetylene_CC3_d-aug-cc-pVQZ.dat index de59edef..d1907969 100644 --- a/static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/acetylene_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetylene # Comment : # code : Dalton -# method : CC3(FC),d-aug-cc-pVQZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat b/static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index a18086d7..00000000 --- a/static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Acrolein -# Comment : -# code : CFOUR -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.83 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.94 _ _ false - 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 7.22 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.55 _ _ false - 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.25 _ _ false - 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.81 _ _ false diff --git a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index a88c7b13..00000000 --- a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Acrolein -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.77 _ _ false - 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 6.99 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.60 _ _ false diff --git a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 3a9a9cf1..00000000 --- a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Acrolein -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false - 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 7.07 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.19 _ _ false - 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.61 _ _ false diff --git a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acrolein_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/acrolein_CC3_aug-cc-pVQZ.dat index d90313b2..ea46fbaa 100644 --- a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/acrolein_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Acrolein # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 620270ce..00000000 --- a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Ammonia -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.46 _ _ false - 1 1 A_1 1 1 E (n \rightarrow 3p) 8.06 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.66 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.40 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.18 _ _ false diff --git a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat deleted file mode 100644 index 82f079bf..00000000 --- a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Ammonia -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVQZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false - 1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.11 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.77 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false diff --git a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 8d392a85..00000000 --- a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Ammonia -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.57 _ _ false - 1 1 A_1 1 1 E (n \rightarrow 3p) 8.15 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.32 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.95 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.29 _ _ false diff --git a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3_d-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/ammonia_CC3_d-aug-cc-pVQZ.dat index ea7d0b6b..4c615527 100644 --- a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Ammonia # Comment : # code : Dalton -# method : CC3(FC),d-aug-cc-pVQZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC3_d-aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat rename to static/data/abs/ammonia_CC3_d-aug-cc-pVTZ.dat index a93813d8..a623fffb 100644 --- a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CC3_d-aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ammonia # Comment : # code : Dalton -# method : CC3(FC),d-aug-cc-pVTZ +# method : CC3,d-aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3_t-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat rename to static/data/abs/ammonia_CC3_t-aug-cc-pVQZ.dat index 065a18e8..ae81efdf 100644 --- a/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3_t-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Ammonia # Comment : # code : Dalton -# method : CC3(FC),t-aug-cc-pVQZ +# method : CC3,t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/benzene_CC3(FC)_6-31+G(d).dat b/static/data/abs/benzene_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index d7a158d3..00000000 --- a/static/data/abs/benzene_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Benzene -# Comment : -# code : CFOUR -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.13 _ _ false - 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false - 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.24 _ _ false - 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.34 _ _ false - 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false - 1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.95 _ _ false - 1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false diff --git a/static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 2ec864d4..00000000 --- a/static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Benzene -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false - 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false - 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false - 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false diff --git a/static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index b40c40de..00000000 --- a/static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Benzene -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.44 _ _ false - 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.08 _ _ false - 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.15 _ _ false - 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false - 1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/benzene_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/benzene_CC3_aug-cc-pVQZ.dat index 753c4a89..f35c1405 100644 --- a/static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/benzene_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Benzene # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/butadiene_CC3(FC)_6-31+G(d).dat b/static/data/abs/butadiene_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 31231fd9..00000000 --- a/static/data/abs/butadiene_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,19 +0,0 @@ -# Molecule : Butadiene -# Comment : -# code : CFOUR -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.53 _ _ false - 1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false - 1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.93 _ _ false - 1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false - 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.35 _ _ false - 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false - 1 1 A_g 1 3 B_g (\pi \rightarrow 3s) 6.46 _ _ false diff --git a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index ecc90d6f..00000000 --- a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,19 +0,0 @@ -# Molecule : Butadiene -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.25 _ _ false - 1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.26 _ _ false - 1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.57 _ _ false - 1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.73 _ _ false - 1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 7.86 _ _ false - 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false - 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false - 1 1 A_g 1 3 B_g (\pi \rightarrow 3s) 6.20 _ _ false diff --git a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index e1f1cc4b..00000000 --- a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,19 +0,0 @@ -# Molecule : Butadiene -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.33 _ _ false - 1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.64 _ _ false - 1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.80 _ _ false - 1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 7.68 _ _ false - 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false - 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_g 1 3 B_g (\pi \rightarrow 3s) 6.28 _ _ false diff --git a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/butadiene_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat index 3ddaf0f7..68b72baf 100644 --- a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Butadiene # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/butadiene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/butadiene_CC3_d-aug-cc-pVQZ.dat similarity index 95% rename from static/data/abs/butadiene_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/butadiene_CC3_d-aug-cc-pVQZ.dat index bbbac962..ed76dcfa 100644 --- a/static/data/abs/butadiene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Butadiene # Comment : # code : CFOUR -# method : CC3(FC),d-aug-cc-pVQZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index d98942fa..00000000 --- a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxide -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.57 _ _ false - 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.23 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.74 _ _ false - 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.31 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.45 _ _ false - 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.37 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.89 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^- (\mathrm{R}) 10.39 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat deleted file mode 100644 index 824e9765..00000000 --- a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxide -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVQZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.47 _ _ false - 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false - 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.90 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.46 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.63 _ _ false - 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false - 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^- (\mathrm{R}) 10.44 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index f0358e06..00000000 --- a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxide -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.49 _ _ false - 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false - 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.69 _ _ false - 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.45 _ _ false - 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^- (\mathrm{R}) 10.45 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3_d-aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/carbon_monoxide_CC3_d-aug-cc-pVQZ.dat index b69027e6..b1617450 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Carbon monoxide # Comment : # code : Dalton -# method : CC3(FC),d-aug-cc-pVQZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3_t-aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat rename to static/data/abs/carbon_monoxide_CC3_t-aug-cc-pVQZ.dat index 2927e781..d54505b1 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_t-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Carbon monoxide # Comment : # code : Dalton -# method : CC3(FC),t-aug-cc-pVQZ +# method : CC3,t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/carbonylfluoride_CC3(FC)_6-31+G(d).dat b/static/data/abs/carbonylfluoride_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index ff7e1f9a..00000000 --- a/static/data/abs/carbonylfluoride_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Carbonylfluoride -# Comment : -# code : -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 7.33 _ _ false - 1 1 A_1 1 3 A_2 _ 7.03 _ _ false diff --git a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index a864a251..00000000 --- a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Carbonylfluoride -# Comment : -# code : -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 7.34 _ _ false - 1 1 A_1 1 3 A_2 _ 7.05 _ _ false diff --git a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVQZ.dat deleted file mode 100644 index 87a93848..00000000 --- a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVQZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Carbonylfluoride -# Comment : -# code : -# method : CC3(FC),aug-cc-pVQZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 7.31 _ _ false - 1 1 A_1 1 3 A_2 _ 7.03 _ _ false diff --git a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/carbonylfluoride_CC3_aug-cc-pV5Z.dat similarity index 96% rename from static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/carbonylfluoride_CC3_aug-cc-pV5Z.dat index aeb07b35..6bcd66b3 100644 --- a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/carbonylfluoride_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : Carbonylfluoride # Comment : # code : -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CC3_aug-cc-pVQZ.dat similarity index 96% rename from static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVTZ.dat rename to static/data/abs/carbonylfluoride_CC3_aug-cc-pVQZ.dat index 24e8f350..4c7142f4 100644 --- a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Carbonylfluoride # Comment : # code : -# method : CC3(FC),aug-cc-pVTZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/ccl2_CC3(FC)_6-31+G(d).dat b/static/data/abs/ccl2_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index e6766295..00000000 --- a/static/data/abs/ccl2_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : \ce{CCl2} -# Comment : -# code : -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.71 _ _ false - 1 1 A_1 1 1 A_2 _ 4.46 _ _ false - 1 1 A_1 1 3 B_1 _ 1.10 _ _ false - 1 1 A_1 1 3 A_2 _ 4.41 _ _ false diff --git a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ccl2_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 72365f20..00000000 --- a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : \ce{CCl2} -# Comment : -# code : -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.69 _ _ false - 1 1 A_1 1 1 A_2 _ 4.40 _ _ false - 1 1 A_1 1 3 B_1 _ 1.20 _ _ false - 1 1 A_1 1 3 A_2 _ 4.34 _ _ false diff --git a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 7b51230d..00000000 --- a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : \ce{CCl2} -# Comment : -# code : -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.61 _ _ false - 1 1 A_1 1 1 A_2 _ 4.35 _ _ false - 1 1 A_1 1 3 B_1 _ 1.20 _ _ false - 1 1 A_1 1 3 A_2 _ 4.28 _ _ false diff --git a/static/data/abs/ccl2_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/ccl2_CC3_aug-cc-pV5Z.dat similarity index 97% rename from static/data/abs/ccl2_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/ccl2_CC3_aug-cc-pV5Z.dat index 6b7ae0cc..96e9c90e 100644 --- a/static/data/abs/ccl2_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/ccl2_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : \ce{CCl2} # Comment : # code : -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ccl2_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/ccl2_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/ccl2_CC3_aug-cc-pVQZ.dat index db44ed55..f0f1f879 100644 --- a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ccl2_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{CCl2} # Comment : # code : -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/cclf_CC3(FC)_6-31+G(d).dat b/static/data/abs/cclf_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 1435542f..00000000 --- a/static/data/abs/cclf_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{CClF} -# Comment : -# code : -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.66 _ _ false diff --git a/static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 9b4e77a8..00000000 --- a/static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{CClF} -# Comment : -# code : -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.63 _ _ false diff --git a/static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 9e3d01dd..00000000 --- a/static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{CClF} -# Comment : -# code : -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.56 _ _ false diff --git a/static/data/abs/cclf_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cclf_CC3_aug-cc-pV5Z.dat similarity index 95% rename from static/data/abs/cclf_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/cclf_CC3_aug-cc-pV5Z.dat index 7865de6b..45df5fd5 100644 --- a/static/data/abs/cclf_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cclf_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : \ce{CClF} # Comment : # code : -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/cclf_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cclf_CC3_aug-cc-pVQZ.dat similarity index 95% rename from static/data/abs/cclf_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/cclf_CC3_aug-cc-pVQZ.dat index 68dc71a6..481060a6 100644 --- a/static/data/abs/cclf_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cclf_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{CClF} # Comment : # code : -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/cf2_CC3(FC)_6-31+G(d).dat b/static/data/abs/cf2_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 2f55e45c..00000000 --- a/static/data/abs/cf2_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : \ce{CF2} -# Comment : -# code : -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 5.18 _ _ false - 1 1 A_1 1 3 B_1 _ 2.71 _ _ false diff --git a/static/data/abs/cf2_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cf2_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index c554219a..00000000 --- a/static/data/abs/cf2_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : \ce{CF2} -# Comment : -# code : -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 5.12 _ _ false - 1 1 A_1 1 3 B_1 _ 2.71 _ _ false diff --git a/static/data/abs/cf2_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cf2_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 17170b8d..00000000 --- a/static/data/abs/cf2_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : \ce{CF2} -# Comment : -# code : -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 5.07 _ _ false - 1 1 A_1 1 3 B_1 _ 2.76 _ _ false diff --git a/static/data/abs/cf2_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cf2_CC3_aug-cc-pV5Z.dat similarity index 96% rename from static/data/abs/cf2_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/cf2_CC3_aug-cc-pV5Z.dat index 11f9b773..3a4ed134 100644 --- a/static/data/abs/cf2_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cf2_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : \ce{CF2} # Comment : # code : -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/cf2_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cf2_CC3_aug-cc-pVQZ.dat similarity index 96% rename from static/data/abs/cf2_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/cf2_CC3_aug-cc-pVQZ.dat index 56113b10..cf017244 100644 --- a/static/data/abs/cf2_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cf2_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{CF2} # Comment : # code : -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 04dae56f..00000000 --- a/static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyanoacetylene -# Comment : -# code : CFOUR -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 6.02 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 6.29 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.44 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 5.35 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat deleted file mode 100644 index b632e3b4..00000000 --- a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyanoacetylene -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pV5Z -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.79 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 6.06 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.47 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 5.22 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 4f2be35a..00000000 --- a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyanoacetylene -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.92 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 6.17 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.43 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 5.28 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 32715d97..00000000 --- a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyanoacetylene -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.80 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 6.08 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.45 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 5.22 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat deleted file mode 100644 index 134dfae8..00000000 --- a/static/data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyanoacetylene -# Comment : -# code : CFOUR -# method : CC3(FC),d-aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.79 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 6.06 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.46 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 5.22 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3_d-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/cyanoacetylene_CC3_d-aug-cc-pVQZ.dat index e9bc7091..6237e95f 100644 --- a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoacetylene_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyanoacetylene # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 0b82e2bd..00000000 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyanoformaldehyde -# Comment : -# code : CFOUR -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.64 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index db64b3da..00000000 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyanoformaldehyde -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.86 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.03 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index a073029d..00000000 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyanoformaldehyde -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVQZ.dat index c9e21ca8..6a63ba8b 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyanoformaldehyde # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanoformaldehyde_CC3_d-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/cyanoformaldehyde_CC3_d-aug-cc-pVQZ.dat index a838010b..56b041b3 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyanoformaldehyde # Comment : # code : CFOUR -# method : CC3(FC),d-aug-cc-pVQZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/cyanogen_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyanogen_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index c2ef2bc0..00000000 --- a/static/data/abs/cyanogen_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : CFOUR -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.62 _ _ false - 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.88 _ _ false - 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.92 _ _ false diff --git a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat deleted file mode 100644 index 93f6f1c6..00000000 --- a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pV5Z -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.38 _ _ false - 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.64 _ _ false - 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.92 _ _ false diff --git a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 4a52ed23..00000000 --- a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.52 _ _ false - 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.77 _ _ false - 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.89 _ _ false diff --git a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 37f48d13..00000000 --- a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.39 _ _ false - 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.66 _ _ false - 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.90 _ _ false diff --git a/static/data/abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat deleted file mode 100644 index da065481..00000000 --- a/static/data/abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : CFOUR -# method : CC3(FC),d-aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.38 _ _ false - 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.64 _ _ false - 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.91 _ _ false diff --git a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3_d-aug-cc-pVQZ.dat similarity index 96% rename from static/data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/cyanogen_CC3_d-aug-cc-pVQZ.dat index 5bde30a7..95981ac2 100644 --- a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyanogen # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/cyclopentadiene_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyclopentadiene_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 8521530f..00000000 --- a/static/data/abs/cyclopentadiene_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Cyclopentadiene -# Comment : -# code : CFOUR -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.79 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.08 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.57 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.67 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.06 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.33 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.16 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.01 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index afec9d5f..00000000 --- a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Cyclopentadiene -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.70 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.34 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.39 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.14 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.65 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.30 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 5ef5b93b..00000000 --- a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Cyclopentadiene -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.54 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.77 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.40 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.45 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.56 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.57 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.12 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.73 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.36 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/cyclopentadiene_CC3_aug-cc-pVQZ.dat index 91937c38..6e829e5e 100644 --- a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopentadiene # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 25ce5ba0..00000000 --- a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyclopropene -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.72 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.77 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.43 _ _ false diff --git a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index e4e83965..00000000 --- a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyclopropene -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.40 _ _ false diff --git a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropene_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/cyclopropene_CC3_aug-cc-pVQZ.dat index 2cb21a86..827cc0b9 100644 --- a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropene_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropene # Comment : # code : Dalton -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyclopropenethione_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 0e658a15..00000000 --- a/static/data/abs/cyclopropenethione_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Cyclopropenethione -# Comment : -# code : CFOUR -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.67 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.26 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.83 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.33 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.34 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.01 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.06 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index f4bdc63d..00000000 --- a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Cyclopropenethione -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.42 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.23 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.86 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.34 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.30 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.03 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.09 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index bef0811f..00000000 --- a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Cyclopropenethione -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.64 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.34 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.93 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.31 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.31 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.02 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cyclopropenethione_CC3_aug-cc-pV5Z.dat similarity index 98% rename from static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/cyclopropenethione_CC3_aug-cc-pV5Z.dat index 083015f4..20751083 100644 --- a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cyclopropenethione_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropenethione # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropenethione_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/cyclopropenethione_CC3_aug-cc-pVQZ.dat index 91b08821..d2b15dcb 100644 --- a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenethione_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropenethione # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyclopropenethione_CC3_d-aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/cyclopropenethione_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/cyclopropenethione_CC3_d-aug-cc-pVQZ.dat index 678ff739..72ebc593 100644 --- a/static/data/abs/cyclopropenethione_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenethione_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropenethione # Comment : # code : CFOUR -# method : CC3(FC),d-aug-cc-pVQZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/cyclopropenone_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyclopropenone_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 349b1e24..00000000 --- a/static/data/abs/cyclopropenone_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Cyclopropenone -# Comment : -# code : CFOUR -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.68 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.39 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.70 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.92 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.51 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.02 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.48 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.89 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index ee3d91e8..00000000 --- a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Cyclopropenone -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.22 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.21 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.88 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 6.88 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.32 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.90 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.38 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.79 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 1ecf3862..00000000 --- a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Cyclopropenone -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.21 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.57 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.32 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.54 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.96 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.28 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.83 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cyclopropenone_CC3_aug-cc-pV5Z.dat similarity index 98% rename from static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/cyclopropenone_CC3_aug-cc-pV5Z.dat index c442fd69..cfebe8e5 100644 --- a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cyclopropenone_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropenone # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropenone_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/cyclopropenone_CC3_aug-cc-pVQZ.dat index a70fe9e4..9c5fcad2 100644 --- a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenone_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropenone # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/cyclopropenone_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyclopropenone_CC3_d-aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/cyclopropenone_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/cyclopropenone_CC3_d-aug-cc-pVQZ.dat index 041a79a1..c6174b47 100644 --- a/static/data/abs/cyclopropenone_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenone_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropenone # Comment : # code : CFOUR -# method : CC3(FC),d-aug-cc-pVQZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/diacetylene_CC3(FC)_6-31+G(d).dat b/static/data/abs/diacetylene_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 764cb51e..00000000 --- a/static/data/abs/diacetylene_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Diacetylene -# Comment : -# code : CFOUR -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.57 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u _ 5.83 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.07 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u _ 4.93 _ _ false diff --git a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat deleted file mode 100644 index 5cbcc1b8..00000000 --- a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Diacetylene -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pV5Z -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.33 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u _ 5.60 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.11 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u _ 4.80 _ _ false diff --git a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 82a5844f..00000000 --- a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Diacetylene -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.44 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u _ 5.69 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.06 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u _ 4.86 _ _ false diff --git a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 1a1e1650..00000000 --- a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Diacetylene -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.34 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u _ 5.61 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.08 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u _ 4.80 _ _ false diff --git a/static/data/abs/diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat deleted file mode 100644 index d09d7e13..00000000 --- a/static/data/abs/diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Diacetylene -# Comment : -# code : CFOUR -# method : CC3(FC),d-aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.33 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u _ 5.60 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.10 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u _ 4.80 _ _ false diff --git a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3_d-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/diacetylene_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/diacetylene_CC3_d-aug-cc-pVQZ.dat index ab0569ac..ede4fd0a 100644 --- a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/diacetylene_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Diacetylene # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index a5928d2f..00000000 --- a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Diazomethane -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.10 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.32 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.80 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.84 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.05 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.17 _ _ false - 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.83 _ _ false diff --git a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index f8bf0201..00000000 --- a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Diazomethane -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.07 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.45 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.84 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.83 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.31 _ _ false - 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.80 _ _ false diff --git a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/diazomethane_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/diazomethane_CC3_aug-cc-pVQZ.dat index a7b87a71..3df3865f 100644 --- a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/diazomethane_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Diazomethane # Comment : # code : Dalton -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/difluorodiazirine_CC3(FC)_6-31+G(d).dat b/static/data/abs/difluorodiazirine_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 18f1b5d0..00000000 --- a/static/data/abs/difluorodiazirine_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Difluorodiazirine -# Comment : -# code : -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.83 _ _ false - 1 1 A_1 1 1 A_2 _ 7.13 _ _ false - 1 1 A_1 1 1 B_2 _ 8.51 _ _ false - 1 1 A_1 1 3 B_1 _ 3.09 _ _ false - 1 1 A_1 1 3 B_2 _ 5.48 _ _ false - 1 1 A_1 2 3 B_1 _ 5.86 _ _ false diff --git a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 4a54205d..00000000 --- a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Difluorodiazirine -# Comment : -# code : -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.80 _ _ false - 1 1 A_1 1 1 A_2 _ 7.11 _ _ false - 1 1 A_1 1 1 B_2 _ 8.45 _ _ false - 1 1 A_1 1 3 B_1 _ 3.06 _ _ false - 1 1 A_1 1 3 B_2 _ 5.47 _ _ false - 1 1 A_1 2 3 B_1 _ 5.83 _ _ false diff --git a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 6c3f8a13..00000000 --- a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Difluorodiazirine -# Comment : -# code : -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.74 _ _ false - 1 1 A_1 1 1 A_2 _ 7.02 _ _ false - 1 1 A_1 1 1 B_2 _ 8.50 _ _ false - 1 1 A_1 1 3 B_1 _ 3.03 _ _ false - 1 1 A_1 1 3 B_2 _ 5.45 _ _ false - 1 1 A_1 2 3 B_1 _ 5.81 _ _ false diff --git a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/difluorodiazirine_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/difluorodiazirine_CC3_aug-cc-pVQZ.dat index 5ca4f49c..c921e49e 100644 --- a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/difluorodiazirine_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Difluorodiazirine # Comment : # code : -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index ce4870a9..00000000 --- a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Dinitrogen -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.44 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 10.06 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.43 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.23 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.14 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.64 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.67 _ _ false - 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.07 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.97 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.78 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat deleted file mode 100644 index 92c7bcc2..00000000 --- a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Dinitrogen -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVQZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.33 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.90 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.09 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false - 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.68 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 17c91ae5..00000000 --- a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Dinitrogen -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.34 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.88 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.29 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.01 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.22 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.12 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.49 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.68 _ _ false - 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.68 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3_d-aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/dinitrogen_CC3_d-aug-cc-pVQZ.dat index 95d421e0..46779f9b 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Dinitrogen # Comment : # code : Dalton -# method : CC3(FC),d-aug-cc-pVQZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3_t-aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat rename to static/data/abs/dinitrogen_CC3_t-aug-cc-pVQZ.dat index 791d8806..a2f5b0d2 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3_t-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Dinitrogen # Comment : # code : Dalton -# method : CC3(FC),t-aug-cc-pVQZ +# method : CC3,t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 373cc092..00000000 --- a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Ethylene -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false - 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false - 1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 7.97 _ _ false - 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.17 _ _ false - 1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 7.93 _ _ false diff --git a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 16584e77..00000000 --- a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Ethylene -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.35 _ _ false - 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false - 1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.03 _ _ false - 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.24 _ _ false - 1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 7.98 _ _ false diff --git a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/ethylene_CC3_aug-cc-pVQZ.dat index fdd05fce..744ceb7b 100644 --- a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Ethylene # Comment : # code : Dalton -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3_d-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/ethylene_CC3_d-aug-cc-pVQZ.dat index c92234ba..474df772 100644 --- a/static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Ethylene # Comment : # code : Dalton -# method : CC3(FC),d-aug-cc-pVQZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 10ff6abe..00000000 --- a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,23 +0,0 @@ -# Molecule : Formaldehyde -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.00 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.05 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.02 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.08 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.65 _ _ false - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.31 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.59 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.91 _ _ false - 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.84 _ _ false - 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 7.97 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.48 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index e5eae089..00000000 --- a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,23 +0,0 @@ -# Molecule : Formaldehyde -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.97 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.18 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.07 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.18 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.64 _ _ false - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.48 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.05 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.03 _ _ false - 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.92 _ _ false - 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.08 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.41 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat index 39578c0b..9e5ac164 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : Dalton -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3_d-aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/formaldehyde_CC3_d-aug-cc-pVQZ.dat index 9adbced6..ee583c5b 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : Dalton -# method : CC3(FC),d-aug-cc-pVQZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 7feddec7..00000000 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Formamide -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.65 _ _ true - 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true - 1 1 A^\prime 4 1 A^\prime (n \rightarrow 3p) 7.31 _ _ true - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 973d03fc..00000000 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Formamide -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.74 _ _ true - 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true - 1 1 A^\prime 4 1 A^\prime (n \rightarrow 3p) 7.40 _ _ true - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.38 _ _ false - 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/formamide_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/formamide_CC3_aug-cc-pVQZ.dat index 4f2a32c4..1218429a 100644 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/formamide_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Formamide # Comment : # code : Dalton -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/formylfluoride_CC3(FC)_6-31+G(d).dat b/static/data/abs/formylfluoride_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 51191e2e..00000000 --- a/static/data/abs/formylfluoride_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Formylfluoride -# Comment : -# code : -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.09 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.72 _ _ false diff --git a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index f70178a0..00000000 --- a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Formylfluoride -# Comment : -# code : -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.03 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.65 _ _ false diff --git a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 97acddf8..00000000 --- a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Formylfluoride -# Comment : -# code : -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.99 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.62 _ _ false diff --git a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/formylfluoride_CC3_aug-cc-pV5Z.dat similarity index 96% rename from static/data/abs/formylfluoride_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/formylfluoride_CC3_aug-cc-pV5Z.dat index d62cd91c..1f6bce54 100644 --- a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/formylfluoride_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : Formylfluoride # Comment : # code : -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/formylfluoride_CC3_aug-cc-pVQZ.dat similarity index 96% rename from static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/formylfluoride_CC3_aug-cc-pVQZ.dat index 42394f42..2f20c814 100644 --- a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/formylfluoride_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Formylfluoride # Comment : # code : -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/furan_CC3(FC)_6-31+G(d).dat b/static/data/abs/furan_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index e59426ac..00000000 --- a/static/data/abs/furan_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Furan -# Comment : -# code : CFOUR -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.26 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.71 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.76 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.97 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.53 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.56 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.18 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.69 _ _ false diff --git a/static/data/abs/furan_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/furan_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index f850aac2..00000000 --- a/static/data/abs/furan_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Furan -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.00 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.55 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.73 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.39 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.25 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.94 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false diff --git a/static/data/abs/furan_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/furan_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 8d4beec8..00000000 --- a/static/data/abs/furan_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Furan -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.08 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.34 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.63 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.80 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.23 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.22 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.48 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.02 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.59 _ _ false diff --git a/static/data/abs/furan_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/furan_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/furan_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/furan_CC3_aug-cc-pVQZ.dat index 893cbdca..b3d2c0a1 100644 --- a/static/data/abs/furan_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/furan_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Furan # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat b/static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 14e60c17..00000000 --- a/static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,19 +0,0 @@ -# Molecule : Glyoxal -# Comment : -# code : CFOUR -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false - 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ true - 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.81 _ _ false - 1 1 A_g 1 1 B_u (n \rightarrow3p) 7.72 _ _ false - 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.55 _ _ false - 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.97 _ _ false - 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.22 _ _ false - 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.35 _ _ false diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 91601c4c..00000000 --- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,19 +0,0 @@ -# Molecule : Glyoxal -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.90 _ _ false - 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.30 _ _ false - 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 _ _ true - 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_g 1 1 B_u (n \rightarrow3p) 7.55 _ _ false - 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.34 _ _ false diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 203fbe2b..00000000 --- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,19 +0,0 @@ -# Molecule : Glyoxal -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false - 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true - 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_g 1 1 B_u (n \rightarrow3p) 7.67 _ _ false - 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/glyoxal_CC3_aug-cc-pV5Z.dat similarity index 98% rename from static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/glyoxal_CC3_aug-cc-pV5Z.dat index 48be4c5b..d4ce4a7b 100644 --- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : Glyoxal # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat index 0aa63f61..7cb3afb0 100644 --- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Glyoxal # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3_d-aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/glyoxal_CC3_d-aug-cc-pVQZ.dat index 4847b4e5..b79a3249 100644 --- a/static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Glyoxal # Comment : # code : CFOUR -# method : CC3(FC),d-aug-cc-pVQZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/hccl_CC3(FC)_6-31+G(d).dat b/static/data/abs/hccl_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 18335d91..00000000 --- a/static/data/abs/hccl_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HCCl} -# Comment : -# code : -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.05 _ _ false diff --git a/static/data/abs/hccl_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hccl_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index ad0b9a77..00000000 --- a/static/data/abs/hccl_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HCCl} -# Comment : -# code : -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.02 _ _ false diff --git a/static/data/abs/hccl_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hccl_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 57a527f1..00000000 --- a/static/data/abs/hccl_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HCCl} -# Comment : -# code : -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.97 _ _ false diff --git a/static/data/abs/hccl_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hccl_CC3_aug-cc-pV5Z.dat similarity index 95% rename from static/data/abs/hccl_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/hccl_CC3_aug-cc-pV5Z.dat index 8819892e..90c13239 100644 --- a/static/data/abs/hccl_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hccl_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HCCl} # Comment : # code : -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hccl_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hccl_CC3_aug-cc-pVQZ.dat similarity index 95% rename from static/data/abs/hccl_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/hccl_CC3_aug-cc-pVQZ.dat index f73a17bf..b6dbb1c0 100644 --- a/static/data/abs/hccl_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hccl_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HCCl} # Comment : # code : -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hcf_CC3(FC)_6-31+G(d).dat b/static/data/abs/hcf_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index b8f1bdc0..00000000 --- a/static/data/abs/hcf_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HCF} -# Comment : -# code : -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.58 _ _ false diff --git a/static/data/abs/hcf_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hcf_CC3(FC)_aug-cc-pV5Z.dat deleted file mode 100644 index 1c37334f..00000000 --- a/static/data/abs/hcf_CC3(FC)_aug-cc-pV5Z.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HCF} -# Comment : -# code : -# method : CC3(FC),aug-cc-pV5Z -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.49 _ _ false diff --git a/static/data/abs/hcf_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hcf_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index a310c01f..00000000 --- a/static/data/abs/hcf_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HCF} -# Comment : -# code : -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.53 _ _ false diff --git a/static/data/abs/hcf_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hcf_CC3_aug-cc-pV5Z.dat similarity index 95% rename from static/data/abs/hcf_CC3(FC)_aug-cc-pVTZ.dat rename to static/data/abs/hcf_CC3_aug-cc-pV5Z.dat index 8ee64cc6..cd9636d3 100644 --- a/static/data/abs/hcf_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HCF} # Comment : # code : -# method : CC3(FC),aug-cc-pVTZ +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hcf_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hcf_CC3_aug-cc-pVQZ.dat similarity index 95% rename from static/data/abs/hcf_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/hcf_CC3_aug-cc-pVQZ.dat index 457897c5..ec650a59 100644 --- a/static/data/abs/hcf_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hcf_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HCF} # Comment : # code : -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hcp_CC3(FC)_6-31+G(d).dat b/static/data/abs/hcp_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index b55acf21..00000000 --- a/static/data/abs/hcp_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : \ce{HCP} -# Comment : -# code : -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.19 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.48 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.44 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.40 _ _ false diff --git a/static/data/abs/hcp_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hcp_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 137257e1..00000000 --- a/static/data/abs/hcp_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : \ce{HCP} -# Comment : -# code : -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.06 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.33 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.47 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.35 _ _ false diff --git a/static/data/abs/hcp_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hcp_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 3f911a0e..00000000 --- a/static/data/abs/hcp_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : \ce{HCP} -# Comment : -# code : -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.85 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.15 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.45 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.22 _ _ false diff --git a/static/data/abs/hcp_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hcp_CC3_aug-cc-pV5Z.dat similarity index 97% rename from static/data/abs/hcp_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/hcp_CC3_aug-cc-pV5Z.dat index 93d59601..6ba81a56 100644 --- a/static/data/abs/hcp_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hcp_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HCP} # Comment : # code : -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hcp_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hcp_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/hcp_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/hcp_CC3_aug-cc-pVQZ.dat index 0731e96f..62aee896 100644 --- a/static/data/abs/hcp_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hcp_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HCP} # Comment : # code : -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hpo_CC3(FC)_6-31+G(d).dat b/static/data/abs/hpo_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index b6ce6f09..00000000 --- a/static/data/abs/hpo_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HPO} -# Comment : -# code : -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.49 _ _ false diff --git a/static/data/abs/hpo_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hpo_CC3(FC)_aug-cc-pVQZ.dat deleted file mode 100644 index 9d931708..00000000 --- a/static/data/abs/hpo_CC3(FC)_aug-cc-pVQZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HPO} -# Comment : -# code : -# method : CC3(FC),aug-cc-pVQZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 _ _ false diff --git a/static/data/abs/hpo_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hpo_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 820d24cb..00000000 --- a/static/data/abs/hpo_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HPO} -# Comment : -# code : -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.46 _ _ false diff --git a/static/data/abs/hpo_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hpo_CC3_aug-cc-pV5Z.dat similarity index 95% rename from static/data/abs/hpo_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/hpo_CC3_aug-cc-pV5Z.dat index 471b8f3a..aa67428e 100644 --- a/static/data/abs/hpo_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hpo_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HPO} # Comment : # code : -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hpo_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hpo_CC3_aug-cc-pVQZ.dat similarity index 95% rename from static/data/abs/hpo_CC3(FC)_aug-cc-pVDZ.dat rename to static/data/abs/hpo_CC3_aug-cc-pVQZ.dat index 0e454dd3..7a6b1fab 100644 --- a/static/data/abs/hpo_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hpo_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HPO} # Comment : # code : -# method : CC3(FC),aug-cc-pVDZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hps_CC3(FC)_6-31+G(d).dat b/static/data/abs/hps_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index ab817530..00000000 --- a/static/data/abs/hps_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HPS} -# Comment : -# code : -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.57 _ _ false diff --git a/static/data/abs/hps_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hps_CC3(FC)_aug-cc-pVQZ.dat deleted file mode 100644 index c172eab4..00000000 --- a/static/data/abs/hps_CC3(FC)_aug-cc-pVQZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HPS} -# Comment : -# code : -# method : CC3(FC),aug-cc-pVQZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.60 _ _ false diff --git a/static/data/abs/hps_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hps_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 76ebda03..00000000 --- a/static/data/abs/hps_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HPS} -# Comment : -# code : -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.59 _ _ false diff --git a/static/data/abs/hps_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hps_CC3_aug-cc-pV5Z.dat similarity index 95% rename from static/data/abs/hps_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/hps_CC3_aug-cc-pV5Z.dat index add4e584..957cf07b 100644 --- a/static/data/abs/hps_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hps_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HPS} # Comment : # code : -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hps_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hps_CC3_aug-cc-pVQZ.dat similarity index 95% rename from static/data/abs/hps_CC3(FC)_aug-cc-pVDZ.dat rename to static/data/abs/hps_CC3_aug-cc-pVQZ.dat index e7f7d99f..712c58c2 100644 --- a/static/data/abs/hps_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hps_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HPS} # Comment : # code : -# method : CC3(FC),aug-cc-pVDZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hsif_CC3(FC)_6-31+G(d).dat b/static/data/abs/hsif_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index b070a901..00000000 --- a/static/data/abs/hsif_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HSiF} -# Comment : -# code : -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.09 _ _ false diff --git a/static/data/abs/hsif_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hsif_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index dba7ca8d..00000000 --- a/static/data/abs/hsif_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HSiF} -# Comment : -# code : -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.08 _ _ false diff --git a/static/data/abs/hsif_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hsif_CC3(FC)_aug-cc-pVQZ.dat deleted file mode 100644 index 8c14400e..00000000 --- a/static/data/abs/hsif_CC3(FC)_aug-cc-pVQZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HSiF} -# Comment : -# code : -# method : CC3(FC),aug-cc-pVQZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.07 _ _ false diff --git a/static/data/abs/hsif_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hsif_CC3_aug-cc-pV5Z.dat similarity index 95% rename from static/data/abs/hsif_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/hsif_CC3_aug-cc-pV5Z.dat index a2399516..621cdc1d 100644 --- a/static/data/abs/hsif_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hsif_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HSiF} # Comment : # code : -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hsif_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hsif_CC3_aug-cc-pVQZ.dat similarity index 95% rename from static/data/abs/hsif_CC3(FC)_aug-cc-pVTZ.dat rename to static/data/abs/hsif_CC3_aug-cc-pVQZ.dat index d9e60ffa..3456c24c 100644 --- a/static/data/abs/hsif_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HSiF} # Comment : # code : -# method : CC3(FC),aug-cc-pVTZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 0c82778a..00000000 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hydrogen chloride -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat deleted file mode 100644 index 4725484a..00000000 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hydrogen chloride -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVQZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.89 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 49bfe474..00000000 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hydrogen chloride -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ.dat similarity index 95% rename from static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat rename to static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ.dat index 99c75c97..49e746d2 100644 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # Comment : # code : Dalton -# method : CC3(FC),t-aug-cc-pVQZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVTZ.dat similarity index 95% rename from static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat rename to static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVTZ.dat index 92d9037f..c57db970 100644 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # Comment : # code : Dalton -# method : CC3(FC),d-aug-cc-pVTZ +# method : CC3,d-aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ.dat similarity index 95% rename from static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ.dat index d4038f08..2498c014 100644 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # Comment : # code : Dalton -# method : CC3(FC),d-aug-cc-pVQZ +# method : CC3,t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 25228143..00000000 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Hydrogen sulfide -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.91 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat deleted file mode 100644 index 5fd29d7b..00000000 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Hydrogen sulfide -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVQZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.16 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.80 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.93 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index a7766267..00000000 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Hydrogen sulfide -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.19 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.24 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.82 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.88 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat rename to static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ.dat index ff36a8f0..7912028e 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : Dalton -# method : CC3(FC),t-aug-cc-pVQZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat rename to static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVTZ.dat index 21c093f0..200e6625 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : Dalton -# method : CC3(FC),d-aug-cc-pVTZ +# method : CC3,d-aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ.dat index fc944622..2477855c 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : Dalton -# method : CC3(FC),d-aug-cc-pVQZ +# method : CC3,t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat b/static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index e67f92ef..00000000 --- a/static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Imidazole -# Comment : -# code : CFOUR -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.77 _ _ false - 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.66 _ _ false - 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow 3p) 7.04 _ _ false - 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.83 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.72 _ _ false - 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.48 _ _ false diff --git a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index a51c7125..00000000 --- a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Imidazole -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.60 _ _ false - 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.43 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow 3p) 6.93 _ _ false - 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.57 _ _ false - 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.37 _ _ false diff --git a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index c27221bc..00000000 --- a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Imidazole -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.71 _ _ false - 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow 3p) 6.87 _ _ false - 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.67 _ _ false - 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.74 _ _ false - 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.33 _ _ false diff --git a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/imidazole_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/imidazole_CC3_aug-cc-pVQZ.dat index 24a29ddc..4b3ee6af 100644 --- a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/imidazole_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Imidazole # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/isobutene_CC3(FC)_6-31+G(d).dat b/static/data/abs/isobutene_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index e422312b..00000000 --- a/static/data/abs/isobutene_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Isobutene -# Comment : -# code : CFOUR -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.77 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.16 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.52 _ _ false diff --git a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/isobutene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index e789ea15..00000000 --- a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Isobutene -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.39 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.54 _ _ false diff --git a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index cb27a337..00000000 --- a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Isobutene -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.45 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.53 _ _ false diff --git a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/isobutene_CC3_aug-cc-pVQZ.dat similarity index 96% rename from static/data/abs/isobutene_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/isobutene_CC3_aug-cc-pVQZ.dat index 29f7c3fc..bc7d6622 100644 --- a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/isobutene_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Isobutene # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 7d34d757..00000000 --- a/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Ketene -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.89 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.83 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.05 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.79 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.62 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.63 _ _ false - 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.01 _ _ false diff --git a/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index b4f11f31..00000000 --- a/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Ketene -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.96 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.16 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.76 _ _ false - 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.12 _ _ false diff --git a/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ketene_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/ketene_CC3_aug-cc-pVQZ.dat index a613f72f..0efcf83d 100644 --- a/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ketene_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Ketene # Comment : # code : Dalton -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index d8b06967..00000000 --- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Methanimine -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 5357734e..00000000 --- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Methanimine -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3_aug-cc-pVQZ.dat similarity index 96% rename from static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/methanimine_CC3_aug-cc-pVQZ.dat index 53a76558..7293ed28 100644 --- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Methanimine # Comment : # code : Dalton -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3_d-aug-cc-pVQZ.dat similarity index 96% rename from static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/methanimine_CC3_d-aug-cc-pVQZ.dat index 0a2117ea..e98a2560 100644 --- a/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Methanimine # Comment : # code : Dalton -# method : CC3(FC),d-aug-cc-pVQZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_6-31+G(d).dat b/static/data/abs/methylenecyclopropene_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 566e69b9..00000000 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Methylenecyclopropene -# Comment : -# code : CFOUR -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.38 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.65 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.97 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.17 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 574f257b..00000000 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Methylenecyclopropene -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.35 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.86 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.15 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index b026f435..00000000 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Methylenecyclopropene -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.44 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.95 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.13 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pV5Z.dat similarity index 97% rename from static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/methylenecyclopropene_CC3_aug-cc-pV5Z.dat index 147a3c08..1b6f2319 100644 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : Methylenecyclopropene # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/methylenecyclopropene_CC3_aug-cc-pVQZ.dat index 86a36c94..6dceb081 100644 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Methylenecyclopropene # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/methylenecyclopropene_CC3_d-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/methylenecyclopropene_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/methylenecyclopropene_CC3_d-aug-cc-pVQZ.dat index 141772ac..c5ce5edc 100644 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Methylenecyclopropene # Comment : # code : CFOUR -# method : CC3(FC),d-aug-cc-pVQZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 1a60696f..00000000 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Nitrosomethane -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.00 _ _ false - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ true - 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s/3p) 6.20 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false - 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 767c158d..00000000 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Nitrosomethane -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ true - 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s/3p) 6.31 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false - 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat index a586a6d7..f9bff9cc 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # Comment : # code : Dalton -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/propynal_CC3(FC)_6-31+G(d).dat b/static/data/abs/propynal_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 9602d241..00000000 --- a/static/data/abs/propynal_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Propynal -# Comment : -# code : CFOUR -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.56 _ _ false - 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index cc4905f4..00000000 --- a/static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Propynal -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.40 _ _ false diff --git a/static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 1be5ff41..00000000 --- a/static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Propynal -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/propynal_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/propynal_CC3_aug-cc-pVQZ.dat index cfd13b0a..f1055ea3 100644 --- a/static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/propynal_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Propynal # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/propynal_CC3_d-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/propynal_CC3_d-aug-cc-pVQZ.dat index 8a3feac6..1331f773 100644 --- a/static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/propynal_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Propynal # Comment : # code : CFOUR -# method : CC3(FC),d-aug-cc-pVQZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/pyrazine_CC3(FC)_6-31+G(d).dat b/static/data/abs/pyrazine_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 79a62b64..00000000 --- a/static/data/abs/pyrazine_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,27 +0,0 @@ -# Molecule : Pyrazine -# Comment : -# code : CFOUR -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false - 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.86 _ _ false - 1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.74 _ _ false - 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false - 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.10 _ _ false - 1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.36 _ _ false - 1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false - 1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.56 _ _ false - 1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.19 _ _ false - 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.68 _ _ false - 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.56 _ _ false - 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.18 _ _ false - 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.38 _ _ false diff --git a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index ad501cf6..00000000 --- a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,27 +0,0 @@ -# Molecule : Pyrazine -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.07 _ _ false - 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.54 _ _ false - 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.92 _ _ false - 1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.13 _ _ false - 1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.14 _ _ false - 1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.38 _ _ false - 1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.99 _ _ false - 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.60 _ _ false - 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.32 _ _ false diff --git a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index efae0884..00000000 --- a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,27 +0,0 @@ -# Molecule : Pyrazine -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.14 _ _ false - 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.97 _ _ false - 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.03 _ _ false - 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.66 _ _ false - 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.20 _ _ false - 1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.25 _ _ false - 1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.45 _ _ false - 1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false - 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false - 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.29 _ _ false diff --git a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/pyrazine_CC3_aug-cc-pVQZ.dat index ad97423f..f7b1c95c 100644 --- a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Pyrazine # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/pyridazine_CC3(FC)_6-31+G(d).dat b/static/data/abs/pyridazine_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 3dd98b43..00000000 --- a/static/data/abs/pyridazine_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Pyridazine -# Comment : -# code : CFOUR -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.49 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.26 _ _ false - 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.96 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.27 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.93 _ _ false diff --git a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 37fa5b16..00000000 --- a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Pyridazine -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.86 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.33 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.80 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.06 _ _ false - 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.79 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.20 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.11 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.87 _ _ false diff --git a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 08a8b270..00000000 --- a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Pyridazine -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.74 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.17 _ _ false - 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.74 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.19 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.11 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.38 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.83 _ _ false diff --git a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/pyridazine_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/pyridazine_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/pyridazine_CC3_aug-cc-pVQZ.dat index 171cf5d4..4ef89c15 100644 --- a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyridazine_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Pyridazine # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/pyridine_CC3(FC)_6-31+G(d).dat b/static/data/abs/pyridine_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index d84330ab..00000000 --- a/static/data/abs/pyridine_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,25 +0,0 @@ -# Molecule : Pyridine -# Comment : -# code : CFOUR -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.12 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.55 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.92 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.98 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.50 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.54 _ _ false - 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.56 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.33 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.57 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false - 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.14 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.46 _ _ false diff --git a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/pyridine_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 6ad62db2..00000000 --- a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,25 +0,0 @@ -# Molecule : Pyridine -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.01 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.21 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.41 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.64 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.71 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.74 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.40 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.32 _ _ false - 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.34 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.47 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.83 _ _ false - 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false - 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 74bdee40..00000000 --- a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,25 +0,0 @@ -# Molecule : Pyridine -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.96 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.40 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.63 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.76 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.81 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.38 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.39 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.33 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.79 _ _ false - 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.35 _ _ false - 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.25 _ _ false diff --git a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/pyridine_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/pyridine_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/pyridine_CC3_aug-cc-pVQZ.dat index 09686dc8..e008faaa 100644 --- a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyridine_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Pyridine # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/pyrimidine_CC3(FC)_6-31+G(d).dat b/static/data/abs/pyrimidine_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index a2e860a8..00000000 --- a/static/data/abs/pyrimidine_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Pyrimidine -# Comment : -# code : CFOUR -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.58 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.99 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.47 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 6.07 _ _ false - 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.39 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.81 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.08 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.20 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.55 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.77 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.08 _ _ false diff --git a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index e5b994df..00000000 --- a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Pyrimidine -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.44 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.98 _ _ false - 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.29 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.61 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.93 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.12 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.56 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.67 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.00 _ _ false diff --git a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 6a1b5687..00000000 --- a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Pyrimidine -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.44 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.41 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.93 _ _ false - 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.26 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.72 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.87 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.10 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.55 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.96 _ _ false diff --git a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/pyrimidine_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/pyrimidine_CC3_aug-cc-pVQZ.dat index 02f7ac4c..e4ca2629 100644 --- a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrimidine_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Pyrimidine # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/pyrrole_CC3(FC)_6-31+G(d).dat b/static/data/abs/pyrrole_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index b746e601..00000000 --- a/static/data/abs/pyrrole_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Pyrrole -# Comment : -# code : CFOUR -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.25 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.99 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.27 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.33 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.43 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.20 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.22 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.91 _ _ false diff --git a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index b537982a..00000000 --- a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Pyrrole -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.15 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.89 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 5.94 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.28 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.35 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.56 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.12 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.82 _ _ false diff --git a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 86f6440d..00000000 --- a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Pyrrole -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.24 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.98 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.01 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.25 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.83 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.21 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.46 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.92 _ _ false diff --git a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/pyrrole_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/pyrrole_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/pyrrole_CC3_aug-cc-pVQZ.dat index 9e98fd80..bf8fadea 100644 --- a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrrole_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Pyrrole # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/sicl2_CC3(FC)_6-31+G(d).dat b/static/data/abs/sicl2_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index e55334c1..00000000 --- a/static/data/abs/sicl2_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : \ce{SiCl2} -# Comment : -# code : -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.94 _ _ false - 1 1 A_1 1 3 B_1 _ 2.39 _ _ false diff --git a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/sicl2_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 41899529..00000000 --- a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : \ce{SiCl2} -# Comment : -# code : -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.93 _ _ false - 1 1 A_1 1 3 B_1 _ 2.45 _ _ false diff --git a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 4f230e66..00000000 --- a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : \ce{SiCl2} -# Comment : -# code : -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.90 _ _ false - 1 1 A_1 1 3 B_1 _ 2.48 _ _ false diff --git a/static/data/abs/sicl2_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/sicl2_CC3_aug-cc-pV5Z.dat similarity index 96% rename from static/data/abs/sicl2_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/sicl2_CC3_aug-cc-pV5Z.dat index cb45cae9..b5368525 100644 --- a/static/data/abs/sicl2_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/sicl2_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : \ce{SiCl2} # Comment : # code : -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/sicl2_CC3_aug-cc-pVQZ.dat similarity index 96% rename from static/data/abs/sicl2_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/sicl2_CC3_aug-cc-pVQZ.dat index 54073fb8..5cd35f20 100644 --- a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/sicl2_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{SiCl2} # Comment : # code : -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/silylidene_CC3(FC)_6-31+G(d).dat b/static/data/abs/silylidene_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 75b54e46..00000000 --- a/static/data/abs/silylidene_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Silylidene -# Comment : -# code : -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.14 _ _ false - 1 1 A_1 1 1 B_2 _ 3.88 _ _ false diff --git a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/silylidene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 89c1ea06..00000000 --- a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Silylidene -# Comment : -# code : -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.18 _ _ false - 1 1 A_1 1 1 B_2 _ 3.81 _ _ false diff --git a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 36e3de75..00000000 --- a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Silylidene -# Comment : -# code : -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.15 _ _ false - 1 1 A_1 1 1 B_2 _ 3.78 _ _ false diff --git a/static/data/abs/silylidene_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/silylidene_CC3_aug-cc-pV5Z.dat similarity index 96% rename from static/data/abs/silylidene_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/silylidene_CC3_aug-cc-pV5Z.dat index 06bcdca7..11533eb4 100644 --- a/static/data/abs/silylidene_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/silylidene_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : Silylidene # Comment : # code : -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/silylidene_CC3_aug-cc-pVQZ.dat similarity index 96% rename from static/data/abs/silylidene_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/silylidene_CC3_aug-cc-pVQZ.dat index cc9f6967..056c2c6a 100644 --- a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/silylidene_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Silylidene # Comment : # code : -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 11321cf2..00000000 --- a/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Streptocyanine-C1 -# Comment : -# code : -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.14 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 5425315a..00000000 --- a/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Streptocyanine-C1 -# Comment : -# code : -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.13 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVQZ.dat similarity index 96% rename from static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/streptocyanine-c1_CC3_aug-cc-pVQZ.dat index e4a949c1..0026dab7 100644 --- a/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Streptocyanine-C1 # Comment : # code : -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat b/static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 3bda8275..00000000 --- a/static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,29 +0,0 @@ -# Molecule : Tetrazine -# Comment : -# code : CFOUR -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.53 _ _ false - 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.75 _ _ false - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true - 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 5.01 _ _ false - 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.56 _ _ false - 1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.64 _ _ true - 1 1 A_g 2 1 B_{2g} (n \rightarrow \pi^\star) 6.24 _ _ false - 1 1 A_g 2 1 B_{1g} (n \rightarrow \pi^\star) 7.04 _ _ false - 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 1.87 _ _ false - 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 3.48 _ _ false - 1 1 A_g 1 3 B_{1g} (n \rightarrow \pi^\star) 4.25 _ _ false - 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.65 _ _ false - 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_g 2 3 A_u (n \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true - 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 198f6ab8..00000000 --- a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,29 +0,0 @@ -# Molecule : Tetrazine -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.69 _ _ false - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true - 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 4.97 _ _ false - 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.27 _ _ false - 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true - 1 1 A_g 2 1 B_{2g} (n \rightarrow \pi^\star) 6.17 _ _ false - 1 1 A_g 2 1 B_{1g} (n \rightarrow \pi^\star) 6.98 _ _ false - 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false - 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_g 1 3 B_{1g} (n \rightarrow \pi^\star) 4.23 _ _ false - 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false - 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_g 2 3 A_u (n \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.33 _ _ true - 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.46 _ _ false diff --git a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 029c3dea..00000000 --- a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,29 +0,0 @@ -# Molecule : Tetrazine -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.46 _ _ false - 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.67 _ _ false - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.21 _ _ true - 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.46 _ _ false - 1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true - 1 1 A_g 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false - 1 1 A_g 2 1 B_{1g} (n \rightarrow \pi^\star) 6.92 _ _ false - 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 1.85 _ _ false - 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 3.44 _ _ false - 1 1 A_g 1 3 B_{1g} (n \rightarrow \pi^\star) 4.20 _ _ false - 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_g 2 3 A_u (n \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true - 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.42 _ _ false diff --git a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat index 76fa88e0..7ff20395 100644 --- a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Tetrazine # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/thioacetone_CC3(FC)_6-31+G(d).dat b/static/data/abs/thioacetone_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index f4c040d3..00000000 --- a/static/data/abs/thioacetone_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Thioacetone -# Comment : -# code : CFOUR -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.58 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.65 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.59 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.95 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.36 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.45 _ _ false diff --git a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 8f67f0e4..00000000 --- a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Thioacetone -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.59 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.44 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.97 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.45 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.54 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.36 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.51 _ _ false diff --git a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 33ca766b..00000000 --- a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Thioacetone -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.55 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.55 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.90 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.51 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.61 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.34 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.46 _ _ false diff --git a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/thioacetone_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/thioacetone_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/thioacetone_CC3_aug-cc-pVQZ.dat index 8e631ba4..aee402a3 100644 --- a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/thioacetone_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioacetone # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index cb923deb..00000000 --- a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Thioformaldehyde -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.27 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.80 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.64 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index e0c458cd..00000000 --- a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Thioformaldehyde -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.23 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.91 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.48 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.38 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.72 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/thioformaldehyde_CC3_aug-cc-pVQZ.dat index b727b9c0..31980f3a 100644 --- a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : Dalton -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat index 48e9f7c6..1e927b21 100644 --- a/static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : Dalton -# method : CC3(FC),d-aug-cc-pVQZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/thiophene_CC3(FC)_6-31+G(d).dat b/static/data/abs/thiophene_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 8de2cf22..00000000 --- a/static/data/abs/thiophene_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,22 +0,0 @@ -# Molecule : Thiophene -# Comment : -# code : CFOUR -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.79 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.23 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.26 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.18 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.32 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.62 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.50 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.90 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.00 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.20 _ _ false diff --git a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/thiophene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 86444e14..00000000 --- a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,22 +0,0 @@ -# Molecule : Thiophene -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.70 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.05 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.07 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.19 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.33 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.42 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.41 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.96 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.82 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.01 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.01 _ _ false diff --git a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index cf284d2c..00000000 --- a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,22 +0,0 @@ -# Molecule : Thiophene -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.65 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.96 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.14 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.14 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.25 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.50 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.29 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.35 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.77 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.95 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.09 _ _ false diff --git a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/thiophene_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/thiophene_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/thiophene_CC3_aug-cc-pVQZ.dat index 8183cc0b..a0d18777 100644 --- a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/thiophene_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Thiophene # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat b/static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 7c98663e..00000000 --- a/static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Thiopropynal -# Comment : -# code : CFOUR -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.09 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.84 _ _ false diff --git a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index a369ea16..00000000 --- a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Thiopropynal -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.09 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 37abee4a..00000000 --- a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Thiopropynal -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.05 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.81 _ _ false diff --git a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/thiopropynal_CC3_aug-cc-pVQZ.dat similarity index 96% rename from static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/thiopropynal_CC3_aug-cc-pVQZ.dat index 6675a81a..7ffa3e22 100644 --- a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/thiopropynal_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Thiopropynal # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/triazine_CC3(FC)_6-31+G(d).dat b/static/data/abs/triazine_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index e57cd952..00000000 --- a/static/data/abs/triazine_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,24 +0,0 @@ -# Molecule : Triazine -# Comment : -# code : CFOUR -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.85 _ _ false - 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false - 1 1 A_1^\prime 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1^\prime 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.84 _ _ false - 1 1 A_1^\prime 2 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.45 _ _ false - 1 1 A_1^\prime 1 1 E^\prime (n \rightarrow 3s) 7.44 _ _ false - 1 1 A_1^\prime 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.89 _ _ false - 1 1 A_1^\prime 2 1 E^\prime (\pi \rightarrow \pi^\star) 8.12 _ _ false - 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1^\prime 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.87 _ _ false - 1 1 A_1^\prime 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1^\prime 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.70 _ _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.85 _ _ false diff --git a/static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 49f13d45..00000000 --- a/static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,24 +0,0 @@ -# Molecule : Triazine -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1^\prime 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.82 _ _ false - 1 1 A_1^\prime 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.81 _ _ false - 1 1 A_1^\prime 2 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.31 _ _ false - 1 1 A_1^\prime 1 1 E^\prime (n \rightarrow 3s) 7.24 _ _ false - 1 1 A_1^\prime 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.82 _ _ false - 1 1 A_1^\prime 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.97 _ _ false - 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.35 _ _ false - 1 1 A_1^\prime 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1^\prime 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1^\prime 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.69 _ _ false diff --git a/static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 02fedb1c..00000000 --- a/static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,24 +0,0 @@ -# Molecule : Triazine -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.73 _ _ false - 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_1^\prime 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1^\prime 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1^\prime 2 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.24 _ _ false - 1 1 A_1^\prime 1 1 E^\prime (n \rightarrow 3s) 7.35 _ _ false - 1 1 A_1^\prime 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.79 _ _ false - 1 1 A_1^\prime 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.92 _ _ false - 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.33 _ _ false - 1 1 A_1^\prime 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1^\prime 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1^\prime 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.63 _ _ false diff --git a/static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/triazine_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/triazine_CC3_aug-cc-pVQZ.dat index 294ce3f7..ea8505a2 100644 --- a/static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/triazine_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Triazine # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 2d86a630..00000000 --- a/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Water -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.51 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.29 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.92 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.13 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.12 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.47 _ _ false diff --git a/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat deleted file mode 100644 index d395ca9b..00000000 --- a/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Water -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVQZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.65 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.43 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 10.00 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.28 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false diff --git a/static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 1eedb770..00000000 --- a/static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Water -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.60 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.38 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.97 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.23 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.22 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.52 _ _ false diff --git a/static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/water_CC3_d-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/water_CC3_d-aug-cc-pVQZ.dat index c10ffd2f..53934a94 100644 --- a/static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Water # Comment : # code : Dalton -# method : CC3(FC),d-aug-cc-pVQZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat b/static/data/abs/water_CC3_d-aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat rename to static/data/abs/water_CC3_d-aug-cc-pVTZ.dat index 49c5655f..85e730b8 100644 --- a/static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat +++ b/static/data/abs/water_CC3_d-aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Water # Comment : # code : Dalton -# method : CC3(FC),d-aug-cc-pVTZ +# method : CC3,d-aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/water_CC3_t-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat rename to static/data/abs/water_CC3_t-aug-cc-pVQZ.dat index 4d2a9ef7..d3c5734e 100644 --- a/static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3_t-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Water # Comment : # code : Dalton -# method : CC3(FC),t-aug-cc-pVQZ +# method : CC3,t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 43e3a420..00000000 --- a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Acetylene -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.70 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.92 _ _ false diff --git a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 1c0cd163..00000000 --- a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Acetylene -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.64 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/acetylene_CC3_aug-cc-pVQZ.dat similarity index 96% rename from static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/fluo/acetylene_CC3_aug-cc-pVQZ.dat index 4ddf2b42..147f31ac 100644 --- a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/acetylene_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetylene # Comment : # code : Dalton -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/acetylene_CC3_d-aug-cc-pVQZ.dat similarity index 96% rename from static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/fluo/acetylene_CC3_d-aug-cc-pVQZ.dat index 549c2d0a..448c84c0 100644 --- a/static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/acetylene_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetylene # Comment : # code : Dalton -# method : CC3(FC),d-aug-cc-pVQZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 658a0e1f..00000000 --- a/static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanoacetylene -# Comment : -# code : CFOUR -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.70 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 38300dd4..00000000 --- a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanoacetylene -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.60 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat deleted file mode 100644 index 90d43a30..00000000 --- a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanoacetylene -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 96ca1d34..00000000 --- a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanoacetylene -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.54 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_6-31+G(d).dat b/static/data/fluo/cyanogen_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 469d89b6..00000000 --- a/static/data/fluo/cyanogen_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : CFOUR -# method : CC3(FC),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.27 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat deleted file mode 100644 index 7e2ba28b..00000000 --- a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pV5Z -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.04 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index d60e934c..00000000 --- a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.19 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 6d1d5b6d..00000000 --- a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.06 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat deleted file mode 100644 index 6c5999bf..00000000 --- a/static/data/fluo/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : CFOUR -# method : CC3(FC),d-aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3_d-aug-cc-pVQZ.dat similarity index 95% rename from static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/fluo/cyanogen_CC3_d-aug-cc-pVQZ.dat index 14ce932c..458cc339 100644 --- a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanogen_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyanogen # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index ac731648..00000000 --- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Diazomethane -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 517eba91..00000000 --- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Diazomethane -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/diazomethane_CC3_aug-cc-pVQZ.dat similarity index 95% rename from static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/fluo/diazomethane_CC3_aug-cc-pVQZ.dat index 90a61dff..5f8ced34 100644 --- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/diazomethane_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Diazomethane # Comment : # code : Dalton -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index ce682d96..00000000 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Formaldehyde -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.87 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index f601e472..00000000 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Formaldehyde -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVQZ.dat similarity index 95% rename from static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/fluo/formaldehyde_CC3_aug-cc-pVQZ.dat index 124f3a7a..94cfea2f 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : Dalton -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3_d-aug-cc-pVQZ.dat similarity index 95% rename from static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/fluo/formaldehyde_CC3_d-aug-cc-pVQZ.dat index 44f847d1..1ad37daa 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : Dalton -# method : CC3(FC),d-aug-cc-pVQZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index c50ea8bb..00000000 --- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Ketene -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index c6590a32..00000000 --- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Ketene -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/ketene_CC3_aug-cc-pVQZ.dat similarity index 95% rename from static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/fluo/ketene_CC3_aug-cc-pVQZ.dat index 144df6c5..4f63aafc 100644 --- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/ketene_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Ketene # Comment : # code : Dalton -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 6489a247..00000000 --- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Nitrosomethane -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.70 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index cbb50094..00000000 --- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Nitrosomethane -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.69 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVQZ.dat similarity index 95% rename from static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/fluo/nitrosomethane_CC3_aug-cc-pVQZ.dat index 3a391a32..6c9045be 100644 --- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # Comment : # code : Dalton -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 1b99f434..00000000 --- a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Thioformaldehyde -# Comment : -# code : Dalton -# method : CC3(FC),aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 2.00 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat deleted file mode 100644 index 38b3bad2..00000000 --- a/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Thioformaldehyde -# Comment : -# code : Dalton -# method : CC3(FC),d-aug-cc-pVQZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVQZ.dat similarity index 95% rename from static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/fluo/thioformaldehyde_CC3_aug-cc-pVQZ.dat index 0addcc9b..a94613f0 100644 --- a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : Dalton -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat similarity index 95% rename from static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat rename to static/data/fluo/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat index 2a3bf408..ca471a0a 100644 --- a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : Dalton -# method : CC3(FC),aug-cc-pVTZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406