From f8295b8adb192d7281978b7af0c16daf9e0426c0 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Fri, 28 Aug 2020 14:14:41 +0200 Subject: [PATCH] Add geometrie data for QUEST#2 --- static/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/acrolein_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/acrolein_TBE_CBS_double.dat | 2 +- static/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat | 2 +- static/data/abs/benzene_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/benzene_CASPT2_double.dat | 2 +- static/data/abs/benzene_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/benzene_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/benzene_TBE_CBS_double.dat | 2 +- static/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/benzene_exFCI_6-31+G(d)_double.dat | 2 +- static/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/butadiene_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/butadiene_TBE_CBS_double.dat | 2 +- static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat | 2 +- static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat | 2 +- static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat | 2 +- static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/carbon_dimer_TBE_CBS_double.dat | 2 +- static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat | 2 +- static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/carbon_trimer_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/carbon_trimer_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d)_double.dat | 2 +- static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_trimer_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/carbon_trimer_TBE_CBS_double.dat | 2 +- static/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat | 2 +- static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/ethylene_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat | 2 +- static/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat | 2 +- static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/ethylene_TBE_CBS_double.dat | 2 +- static/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat | 2 +- static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat | 2 +- static/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat | 2 +- static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/formaldehyde_TBE_CBS_double.dat | 2 +- static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat | 2 +- static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/glyoxal_TBE_CBS_double.dat | 2 +- static/data/abs/glyoxal_exFCI_6-31+G(d)_double.dat | 2 +- static/data/abs/glyoxal_exFCI_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/hexatriene_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/hexatriene_TBE_CBS_double.dat | 2 +- static/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/nitrosomethane_TBE_CBS_double.dat | 2 +- static/data/abs/nitrosomethane_exFCI_6-31+G(d)_double.dat | 2 +- static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat | 2 +- static/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat | 2 +- static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/nitroxyl_TBE_CBS_double.dat | 2 +- static/data/abs/nitroxyl_exFCI_6-31+G(d)_double.dat | 2 +- static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/pyrazine_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/pyrazine_TBE_CBS_double.dat | 2 +- static/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/tetrazine_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/tetrazine_TBE_CBS_double.dat | 2 +- 323 files changed, 323 insertions(+), 323 deletions(-) diff --git a/static/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat b/static/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat index acecf83d..786d2d5f 100644 --- a/static/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat index f58ad3f3..03f47b35 100644 --- a/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat index 9d7419a6..4561bef4 100644 --- a/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat index 98e995f6..5e84b02b 100644 --- a/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_CC3_6-31+G(d)_double.dat b/static/data/abs/acrolein_CC3_6-31+G(d)_double.dat index 4f9f5016..ba006f7c 100644 --- a/static/data/abs/acrolein_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_CC3_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat index bb3c8c40..78993c20 100644 --- a/static/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat index b203edc8..1918e577 100644 --- a/static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat index 5f586343..44346abd 100644 --- a/static/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat index 4732812b..e3c73eb8 100644 --- a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat index 6b62832d..77d5e434 100644 --- a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat index e693aece..2ff493d4 100644 --- a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat index 58d63803..5d6a264a 100644 --- a/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat index de883c51..d9e94ec8 100644 --- a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat index faf37f91..1770e4c8 100644 --- a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat index e1e9855f..0ac818d5 100644 --- a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat index fedc0d83..d93a0feb 100644 --- a/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat index 9ff4095f..77b08052 100644 --- a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat index f0edd6b8..c29e218c 100644 --- a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat index bb1620bf..f61da8c8 100644 --- a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_TBE_CBS_double.dat b/static/data/abs/acrolein_TBE_CBS_double.dat index 7c387ac3..da9c8cce 100644 --- a/static/data/abs/acrolein_TBE_CBS_double.dat +++ b/static/data/abs/acrolein_TBE_CBS_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat index acf55103..de916dbd 100644 --- a/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat index 8af04a32..d7fc33a1 100644 --- a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat index f013bf2d..729f58b1 100644 --- a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat index 92f09ed4..b9582854 100644 --- a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat b/static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat index 43e9d8a4..547bbf08 100644 --- a/static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CASPT2_6-31+G(d)_double.dat b/static/data/abs/benzene_CASPT2_6-31+G(d)_double.dat index 81832a2a..77ee4a8e 100644 --- a/static/data/abs/benzene_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat index 5253136f..d4346e2f 100644 --- a/static/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat index 9f5e8d79..1fbf561a 100644 --- a/static/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat index f39b74d8..8fa8dbdc 100644 --- a/static/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CASPT2_double.dat b/static/data/abs/benzene_CASPT2_double.dat index 574c1e3f..5edda718 100644 --- a/static/data/abs/benzene_CASPT2_double.dat +++ b/static/data/abs/benzene_CASPT2_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2 -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CC3_6-31+G(d)_double.dat b/static/data/abs/benzene_CC3_6-31+G(d)_double.dat index 3a1ba369..78dca547 100644 --- a/static/data/abs/benzene_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_CC3_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat index 4039f2eb..90fc5525 100644 --- a/static/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat index 25f74bc9..1c439ca3 100644 --- a/static/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CCSDT_6-31+G(d)_double.dat b/static/data/abs/benzene_CCSDT_6-31+G(d)_double.dat index 9c616919..6cf7a248 100644 --- a/static/data/abs/benzene_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_CCSDT_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat index c6503ae7..fd38ceb6 100644 --- a/static/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat index 84663696..6c6f1a52 100644 --- a/static/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat index 2e368237..d6c63bdb 100644 --- a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat index e2226f55..bcd70fcf 100644 --- a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat index 576bc9bc..dfbf43b0 100644 --- a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat index 08a51c8f..7ea1d66b 100644 --- a/static/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat index 59f510f6..78c94863 100644 --- a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat index 625b850d..8a1209e8 100644 --- a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat index a0779318..46ed1636 100644 --- a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat index 7a529dc3..f81b05b9 100644 --- a/static/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat index 2e21b455..3ac9f7c7 100644 --- a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat index 110c15a9..1e846428 100644 --- a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat index 4e279869..e615280f 100644 --- a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_TBE_CBS_double.dat b/static/data/abs/benzene_TBE_CBS_double.dat index f774a14e..451a3ff1 100644 --- a/static/data/abs/benzene_TBE_CBS_double.dat +++ b/static/data/abs/benzene_TBE_CBS_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat index 5596b98f..3b14030c 100644 --- a/static/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat index 3f6bcc04..cefc8bff 100644 --- a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat index 185de367..46cbb1df 100644 --- a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat index 1364659d..489891ae 100644 --- a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_exFCI_6-31+G(d)_double.dat b/static/data/abs/benzene_exFCI_6-31+G(d)_double.dat index 4044b1de..eb50792e 100644 --- a/static/data/abs/benzene_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_exFCI_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat b/static/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat index 1409c2cf..d12db426 100644 --- a/static/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat index 104a68ef..cc99c8d8 100644 --- a/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat index f8b727ee..e14aec26 100644 --- a/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat index 64d89a00..38284bda 100644 --- a/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CC3_6-31+G(d)_double.dat b/static/data/abs/butadiene_CC3_6-31+G(d)_double.dat index 2d970c6b..3471477b 100644 --- a/static/data/abs/butadiene_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/butadiene_CC3_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat index 6873e530..14a14b6a 100644 --- a/static/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat index 960a5f51..20a00b91 100644 --- a/static/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat index 9f01300c..b6f3883d 100644 --- a/static/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat b/static/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat index f37d3f58..d9480dbe 100644 --- a/static/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat index d62b7925..752f2a66 100644 --- a/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat index fa27a422..106ad8c6 100644 --- a/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat index ae384729..78c6dcd4 100644 --- a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat index da9a2881..0fee2d2e 100644 --- a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat index e458f94b..e2eda06c 100644 --- a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat index 78b6b600..93f0a470 100644 --- a/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat index 229ddf8a..56a1d083 100644 --- a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat index 95c05307..7e7ca838 100644 --- a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat index c6eafd53..d924377a 100644 --- a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_TBE_CBS_double.dat b/static/data/abs/butadiene_TBE_CBS_double.dat index 035ba990..fab0fda4 100644 --- a/static/data/abs/butadiene_TBE_CBS_double.dat +++ b/static/data/abs/butadiene_TBE_CBS_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat b/static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat index debc4ac8..dec87cf3 100644 --- a/static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat index d852a198..5fc974a2 100644 --- a/static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat index 38ef7d27..2c026f04 100644 --- a/static/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat index 6a7e4dc7..8f4407d7 100644 --- a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat index 5b6f3a12..9b66b8aa 100644 --- a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat index 8a12519a..6fa0d73f 100644 --- a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat index 8ae98937..4dcf827f 100644 --- a/static/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat index f339105a..35918e96 100644 --- a/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat index c07ed88f..4c86b234 100644 --- a/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat index 18b0d7c4..4e37b3c3 100644 --- a/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat index 4fd27b1e..20cdb343 100644 --- a/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQP,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat index 8ec5e30d..2e85ad4a 100644 --- a/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQP,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat index e68038a6..e04a3730 100644 --- a/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat index c9311e96..81451e3d 100644 --- a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat index a8534d52..66ba8935 100644 --- a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat index b7ac5cca..bf8f2287 100644 --- a/static/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat index f2b43246..35353476 100644 --- a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat index 7bc9fd3c..448b1ffd 100644 --- a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat index fbf043c0..e3316828 100644 --- a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat index b06a1a25..5cb26dd3 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat index 92b61291..912cc61b 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat index bec32044..781dff03 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat index a295a59f..51dd35f6 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat index 13da92be..53e0285b 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat index b74cba66..24527467 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat index 16e13a3d..aeb841cc 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat index 17503110..df74a442 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_TBE_CBS_double.dat b/static/data/abs/carbon_dimer_TBE_CBS_double.dat index a3d2849d..d3a4eeff 100644 --- a/static/data/abs/carbon_dimer_TBE_CBS_double.dat +++ b/static/data/abs/carbon_dimer_TBE_CBS_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat index f6822ed7..22bde2ae 100644 --- a/static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat index a80a636e..2944b253 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat index 8b146394..9b9ddfce 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat index f126da25..414dfc1f 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_CASPT2_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_CASPT2_6-31+G(d)_double.dat index 5aba92da..fbd1b79b 100644 --- a/static/data/abs/carbon_trimer_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_trimer_CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat index 84d2af16..751c50b4 100644 --- a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat index e6d60cdd..3540d5d4 100644 --- a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat index ffdff3ec..bac79b85 100644 --- a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_CC3_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_CC3_6-31+G(d)_double.dat index 482eb504..715db1cc 100644 --- a/static/data/abs/carbon_trimer_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_trimer_CC3_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ_double.dat index 2f9e4534..d22c3c1b 100644 --- a/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ_double.dat index 49fe3a1b..762f9199 100644 --- a/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ_double.dat index e408c624..114ecd54 100644 --- a/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d)_double.dat index fbfd1332..734cde2c 100644 --- a/static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat index 2d109a56..1f206b2d 100644 --- a/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_CCSDT_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_CCSDT_6-31+G(d)_double.dat index f3c67aa8..b1cbc54b 100644 --- a/static/data/abs/carbon_trimer_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_trimer_CCSDT_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat index 8130e7ab..b6f485dc 100644 --- a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat index 9b9f62a2..5ad146ae 100644 --- a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat index ff537027..e90419cd 100644 --- a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat index ca64a715..cf50927e 100644 --- a/static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat index 90a2676c..53134f44 100644 --- a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat index 9601068b..0ce3e430 100644 --- a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat index b83b66f3..23ba8311 100644 --- a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat index 84c03d4c..291bfdb4 100644 --- a/static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat index d54e0f84..a31a1631 100644 --- a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat index 845b8d70..68429e66 100644 --- a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat index 1698d0e5..8733aab6 100644 --- a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_TBE_CBS_double.dat b/static/data/abs/carbon_trimer_TBE_CBS_double.dat index 6b4a1757..6bf8d40e 100644 --- a/static/data/abs/carbon_trimer_TBE_CBS_double.dat +++ b/static/data/abs/carbon_trimer_TBE_CBS_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat index 75c4dbba..9d48eef0 100644 --- a/static/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat index 821b1150..265291dd 100644 --- a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ_double.dat index b500a4e0..0cf253fc 100644 --- a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat index c2604cae..6aeee669 100644 --- a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat b/static/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat index 218ccde4..e86f36be 100644 --- a/static/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat index 0d573cef..867e7272 100644 --- a/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat index 0fe81fc8..df75d9ba 100644 --- a/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat index 2c4e8e02..f81b81b4 100644 --- a/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CC3_6-31+G(d)_double.dat b/static/data/abs/ethylene_CC3_6-31+G(d)_double.dat index c642954d..7c86339f 100644 --- a/static/data/abs/ethylene_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_CC3_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat index bd8de2f2..cf2893a2 100644 --- a/static/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat index 27862737..48288fb5 100644 --- a/static/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat index 371c799f..0fd03fd4 100644 --- a/static/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat b/static/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat index 41a04381..b0003725 100644 --- a/static/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQP,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat b/static/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat index 665135e5..cd7e0c5a 100644 --- a/static/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat index cd76dec4..49de88c3 100644 --- a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat b/static/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat index 7ec38c55..5b3be180 100644 --- a/static/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat index af54f568..5e9047c7 100644 --- a/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat index 05110437..71f3f449 100644 --- a/static/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat index 34bcbf5c..0d077646 100644 --- a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat index b2581023..97e583b7 100644 --- a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat index ed146916..25f76192 100644 --- a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat index 53e3fbe6..fc1d1de8 100644 --- a/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat index 083ff747..ed985803 100644 --- a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat index 4cb4ff9c..2e65f2ac 100644 --- a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat index ef663911..2f0415bc 100644 --- a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat index 724039e1..2a1f55c5 100644 --- a/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat index bc63622f..bb1db728 100644 --- a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat index 5c141427..badf42b0 100644 --- a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat index 499fc4cf..41dba022 100644 --- a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_TBE_CBS_double.dat b/static/data/abs/ethylene_TBE_CBS_double.dat index 802d5023..90eac0c0 100644 --- a/static/data/abs/ethylene_TBE_CBS_double.dat +++ b/static/data/abs/ethylene_TBE_CBS_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat index 4b576dbe..ca53dd37 100644 --- a/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat index 33ac6558..976cf4d8 100644 --- a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat index be8f7af6..441c2775 100644 --- a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat index 9e9b18fe..014e7a67 100644 --- a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat b/static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat index 0a127af2..104658e9 100644 --- a/static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat index a04ded15..23cf81c0 100644 --- a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat index 252fc647..7bb1a8ca 100644 --- a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat index bb57d5ef..1a70caa5 100644 --- a/static/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat index b78cdab2..2f4810cc 100644 --- a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat index d020939f..5f9c7f15 100644 --- a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat index ed2cbab0..2fd27b8a 100644 --- a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat index 3a2e0869..f5993607 100644 --- a/static/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat index 070c7ad2..b729ea93 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat index 8200acd8..5158e607 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat index 976b1c84..5d5af9db 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat index 215b2432..7ea991d8 100644 --- a/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQP,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat index 268cd9db..18d3913a 100644 --- a/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat index 354996d5..6164ded7 100644 --- a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat index 6af98de9..2078cc0b 100644 --- a/static/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat index 2e01a306..3907c7bd 100644 --- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat index 2f035b66..2c9476b6 100644 --- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat index fc0410c2..583ab2b8 100644 --- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat index bf6182ab..f50641c6 100644 --- a/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat index 95ed1441..de7994d4 100644 --- a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat index e6cff9e7..9a728957 100644 --- a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat index 57fd33f1..1091dcb1 100644 --- a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat index 3e9b65ee..96bb18ca 100644 --- a/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat index 5493fc74..0fda5bf5 100644 --- a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat index 473d4c48..8983c7a4 100644 --- a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat index 2313164b..39a657e7 100644 --- a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat index 7367a833..bd6ff56a 100644 --- a/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat index b64e732a..47373d47 100644 --- a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat index 352a2957..a3d0915b 100644 --- a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat index 5fd8111a..8939d485 100644 --- a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_TBE_CBS_double.dat b/static/data/abs/formaldehyde_TBE_CBS_double.dat index d6d1a02a..01584f3c 100644 --- a/static/data/abs/formaldehyde_TBE_CBS_double.dat +++ b/static/data/abs/formaldehyde_TBE_CBS_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat index 6a57ce9a..ba2eea23 100644 --- a/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat index 0cffb6b7..9b82a5cf 100644 --- a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat index 3eb7c0b1..828a1d04 100644 --- a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat index c1e71628..a8c369be 100644 --- a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat index 84320375..9429788d 100644 --- a/static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat index 60b318c1..dcde73fc 100644 --- a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ_double.dat index 33a65280..5ff63eab 100644 --- a/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat b/static/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat index 1616f39a..af8e7df9 100644 --- a/static/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat index 984ff611..f0586d32 100644 --- a/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat index 9c1962b5..82f4e29f 100644 --- a/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat index b6e4955c..3a32f908 100644 --- a/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat b/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat index 5656db9b..14620fa6 100644 --- a/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat index 5421ed1a..aa190489 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat index 3f297b9f..4e06ffae 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat index bf19a36e..97695a4f 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat b/static/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat index 793e4e13..e5b79be1 100644 --- a/static/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat index f5e8da0c..0889f173 100644 --- a/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat index d02d2b0b..93ba39d0 100644 --- a/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat +++ b/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat index ce625dd7..fd2a4484 100644 --- a/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat index 1529a2af..07d82fbd 100644 --- a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat index e16507f8..9d4a24b3 100644 --- a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat index 2fc6719e..459677d8 100644 --- a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat index 117e4510..e03f55b1 100644 --- a/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat index 4b158d69..d558586b 100644 --- a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat index 59e031f9..3444972f 100644 --- a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat index 74850f94..ce41ae27 100644 --- a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_TBE_CBS_double.dat b/static/data/abs/glyoxal_TBE_CBS_double.dat index ad79731c..82c54dc5 100644 --- a/static/data/abs/glyoxal_TBE_CBS_double.dat +++ b/static/data/abs/glyoxal_TBE_CBS_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_exFCI_6-31+G(d)_double.dat b/static/data/abs/glyoxal_exFCI_6-31+G(d)_double.dat index 051cd470..c3b5551b 100644 --- a/static/data/abs/glyoxal_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/glyoxal_exFCI_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_exFCI_aug-cc-pVDZ_double.dat index 88690f31..98236199 100644 --- a/static/data/abs/glyoxal_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/glyoxal_exFCI_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat b/static/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat index 64816343..c73b0d14 100644 --- a/static/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,6-31+G(d) -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat index 8a74998b..9d9e6d6d 100644 --- a/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVDZ -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat index 8f8e4d2f..3fa0e233 100644 --- a/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVQZ -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat index aedb8963..8a130dfd 100644 --- a/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVTZ -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_CC3_6-31+G(d)_double.dat b/static/data/abs/hexatriene_CC3_6-31+G(d)_double.dat index 8cb1160c..d3f62e92 100644 --- a/static/data/abs/hexatriene_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/hexatriene_CC3_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat index 686705f4..565bc8da 100644 --- a/static/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat b/static/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat index a56e7b37..815a866a 100644 --- a/static/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat index 214cb67f..54f51939 100644 --- a/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,6-31+G(d) -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat index ff077a42..959bb4d7 100644 --- a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat index a770ec6a..836415c7 100644 --- a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat index 4065b6f9..d9d4aeaf 100644 --- a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat index f30bb5e0..f80a875b 100644 --- a/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,6-31+G(d) -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat index ee2be88a..0204ebe9 100644 --- a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat index 1325f501..97258002 100644 --- a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat index 760573fc..a01415aa 100644 --- a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_TBE_CBS_double.dat b/static/data/abs/hexatriene_TBE_CBS_double.dat index 4fc53d63..6eb900b4 100644 --- a/static/data/abs/hexatriene_TBE_CBS_double.dat +++ b/static/data/abs/hexatriene_TBE_CBS_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat index 81cc7367..b2a1e766 100644 --- a/static/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat index cc99e34b..664b00d6 100644 --- a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat index dfe9e1f2..b77c3e9a 100644 --- a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat index 93af4464..597fd7b7 100644 --- a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat index 286e527a..67f01e3c 100644 --- a/static/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat index b8423f91..c2381756 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat index 1ae21867..f90e03a6 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat index 741aa0eb..2cd11fd4 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat index 8fd9591e..5535b523 100644 --- a/static/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat index 4b281848..fa0f1c2c 100644 --- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat index 8d34d5ce..18c90245 100644 --- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat index d2c29c81..a7546fd4 100644 --- a/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat index cde11a66..6c3580bc 100644 --- a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat index a799ebf0..dbf8618d 100644 --- a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat index d7a7ac12..e813554c 100644 --- a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat index 69652f0a..65f2b66e 100644 --- a/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat index 4423d84c..5a673bbf 100644 --- a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat index 37975b56..04e9f26c 100644 --- a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat index 939e0794..6db9faf1 100644 --- a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_TBE_CBS_double.dat b/static/data/abs/nitrosomethane_TBE_CBS_double.dat index d2577d19..243ed48e 100644 --- a/static/data/abs/nitrosomethane_TBE_CBS_double.dat +++ b/static/data/abs/nitrosomethane_TBE_CBS_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_exFCI_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_exFCI_6-31+G(d)_double.dat index 7684d509..c5c97b96 100644 --- a/static/data/abs/nitrosomethane_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/nitrosomethane_exFCI_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat index e6c8afdf..4cfb34a9 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat index b1da6907..375dc737 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat index 86b09c18..fb189fd3 100644 --- a/static/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat index 02c63f22..d01e8b00 100644 --- a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat index f140f84b..9a859122 100644 --- a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat index a1bccf89..1e597718 100644 --- a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat index cde1f952..9c427d69 100644 --- a/static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat index 326f9542..3c97e50a 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat index 0ec62159..23ab03a5 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat index 54de99d8..bb446eaa 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat index 80e1057e..84d99c78 100644 --- a/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQP,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat index c7eb5d23..1f4cfc7d 100644 --- a/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat index aa725191..c09a6630 100644 --- a/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat index 03d5c99b..d53bf528 100644 --- a/static/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat index 6914340a..f04cfa91 100644 --- a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat index 0342f8de..bb2ef7cc 100644 --- a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat index ed9da23e..9e795161 100644 --- a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat index c1e7ee78..b2341882 100644 --- a/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat index 23b643d4..95d637c0 100644 --- a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat index 56c1b5c2..6a1d2b01 100644 --- a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat index 67345fbf..d51f9af9 100644 --- a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat index f33b7d75..10379d12 100644 --- a/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat index 705aa44f..fd9667aa 100644 --- a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat index 2158bc45..b4d89bed 100644 --- a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat index 63edfea0..6be06022 100644 --- a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_TBE_CBS_double.dat b/static/data/abs/nitroxyl_TBE_CBS_double.dat index ffa3e684..cd8f94fd 100644 --- a/static/data/abs/nitroxyl_TBE_CBS_double.dat +++ b/static/data/abs/nitroxyl_TBE_CBS_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_exFCI_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_exFCI_6-31+G(d)_double.dat index d2268cd7..1b8eafd8 100644 --- a/static/data/abs/nitroxyl_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_exFCI_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ_double.dat index 17f83bfa..e2aae64a 100644 --- a/static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ_double.dat index ac8df896..c8503d86 100644 --- a/static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ_double.dat index 84a22b8e..0d09275a 100644 --- a/static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat b/static/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat index 4549a161..9989697d 100644 --- a/static/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat index 9edb4df0..a9e32934 100644 --- a/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat index 7cc6d2e4..4dea6176 100644 --- a/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat index 457b11c1..759c70e6 100644 --- a/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_CC3_6-31+G(d)_double.dat b/static/data/abs/pyrazine_CC3_6-31+G(d)_double.dat index f566d503..8c7172ab 100644 --- a/static/data/abs/pyrazine_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/pyrazine_CC3_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat index a2760769..1a843300 100644 --- a/static/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat index 782161ce..6d8e1d2b 100644 --- a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat index 82f8b15b..45ccb490 100644 --- a/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat index 1b2186a5..0124a6eb 100644 --- a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat index 3c0f82bf..354176e3 100644 --- a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat index c7832ba3..9d203873 100644 --- a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat index 5fdba3a4..8f4d5aea 100644 --- a/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat index 01afd49e..fdb4f0c2 100644 --- a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat index b71e3322..9829a337 100644 --- a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat index 09756fda..68e57a34 100644 --- a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_TBE_CBS_double.dat b/static/data/abs/pyrazine_TBE_CBS_double.dat index e3ff3829..7c6f4bc6 100644 --- a/static/data/abs/pyrazine_TBE_CBS_double.dat +++ b/static/data/abs/pyrazine_TBE_CBS_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat b/static/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat index d47edebc..ae8d5c6f 100644 --- a/static/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat index 732d266c..0150f380 100644 --- a/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat index c7a44498..f9a70e17 100644 --- a/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat index 0a3cf050..074eaefd 100644 --- a/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CC3_6-31+G(d)_double.dat b/static/data/abs/tetrazine_CC3_6-31+G(d)_double.dat index 74fb60a5..f3756bc8 100644 --- a/static/data/abs/tetrazine_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/tetrazine_CC3_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat index e004f069..acfc4490 100644 --- a/static/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat index ef69624d..de3bc7ad 100644 --- a/static/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat index 58dace0d..cfe1d050 100644 --- a/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat b/static/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat index c8046118..ccab2b96 100644 --- a/static/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat index 1c7a643a..914792ce 100644 --- a/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat index 3f0b9058..4e179bc7 100644 --- a/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat index afbe1bc3..4b23b270 100644 --- a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat index 1346eceb..20cba36d 100644 --- a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat index 8d93340d..a4045052 100644 --- a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat index 32c196a8..ee33a034 100644 --- a/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat index bb910223..3109849d 100644 --- a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat index 6a4902d8..8559d0ab 100644 --- a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat index 41d14c38..7d3001a9 100644 --- a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_TBE_CBS_double.dat b/static/data/abs/tetrazine_TBE_CBS_double.dat index 454e9a37..b11af73f 100644 --- a/static/data/abs/tetrazine_TBE_CBS_double.dat +++ b/static/data/abs/tetrazine_TBE_CBS_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe