Add geometry

static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDT,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDT,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/acetaldehyde_TBE(FC).dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : TBE(FC)
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/acetaldehyde_TBE.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : TBE
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : exFCI,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : exFCI,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/acetylene_CC3_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDTQ,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/acetylene_CCSDT_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDT,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDT,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/acetylene_TBE(FC).dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : TBE(FC)
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/acetylene_TBE.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : TBE
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : exFCI,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : exFCI,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDTQP,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDTQ,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDTQ,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDT,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDT,aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDT,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ammonia_TBE(FC).dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : TBE(FC)
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ammonia_TBE.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : TBE
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : exFCI,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : exFCI,aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : exFCI,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDTQP,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDTQ,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDTQ,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDT,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDT,aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDT,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : exFCI,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : exFCI,aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : exFCI,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/carbon_monoxyde_TBE(FC).dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : TBE(FC)
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/carbon_monoxyde_TBE.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : TBE
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/cyclopropene_CCSDT_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDT,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDT,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/cyclopropene_TBE(FC).dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : TBE(FC)
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/cyclopropene_TBE.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : TBE
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/cyclopropene_exFCI_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : exFCI,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/cyclopropene_exFCI_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : exFCI,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDT,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDT,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/diazomethane_TBE(FC).dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : TBE(FC)
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/diazomethane_TBE.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : TBE
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/diazomethane_exFCI_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : exFCI,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : exFCI,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDTQP,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDTQ,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDTQ,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDT,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDT,aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDT,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/dinitrogen_TBE(FC).dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : TBE(FC)
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/dinitrogen_TBE.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : TBE
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : exFCI,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : exFCI,aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : exFCI,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ethylene_CC3_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDTQ,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ethylene_CCSDT_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDT,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDT,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ethylene_TBE(FC).dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : TBE(FC)
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ethylene_TBE.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : TBE
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : exFCI,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : exFCI,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDTQ,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDT,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDT,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/formaldehyde_TBE(FC).dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : TBE(FC)
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/formaldehyde_TBE.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : TBE
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : exFCI,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : exFCI,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/formamide_CC3_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/formamide_CC3_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDT,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CCSDT,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/formamide_TBE(FC).dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : TBE(FC)
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/formamide_TBE.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : TBE
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : exFCI,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe