From 802e839829aaa7e2fbb687262b93aae5c093cd55 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 9 Sep 2020 10:00:19 +0200 Subject: [PATCH] Change exFCI to FCI --- docs/datafileBuilder.md | 2 +- docs/examples/double-tbe.tex | 24 ++++++++--------- docs/examples/double.tex | 26 +++++++++---------- docs/examples/line.tex | 2 +- docs/examples/line2.tex | 2 +- docs/examples/other/FCI2-Si.tex | 2 +- docs/examples/other/FCI2-TBE.tex | 2 +- docs/examples/tbe.tex | 2 +- ...Z.dat => acetaldehyde_FCI_aug-cc-pVDZ.dat} | 2 +- ...Z.dat => acetaldehyde_FCI_aug-cc-pVTZ.dat} | 2 +- ...pVDZ.dat => acetylene_FCI_aug-cc-pVDZ.dat} | 2 +- ...pVTZ.dat => acetylene_FCI_aug-cc-pVTZ.dat} | 2 +- ....dat => acrolein_FCI_6-31+G(d)_double.dat} | 2 +- ...c-pVDZ.dat => ammonia_FCI_aug-cc-pVDZ.dat} | 2 +- ...c-pVQZ.dat => ammonia_FCI_aug-cc-pVQZ.dat} | 2 +- ...c-pVTZ.dat => ammonia_FCI_aug-cc-pVTZ.dat} | 2 +- ...e.dat => benzene_FCI_6-31+G(d)_double.dat} | 2 +- ...dat => beryllium_FCI_6-31+G(d)_double.dat} | 2 +- ...t => beryllium_FCI_aug-cc-pVDZ_double.dat} | 2 +- ...t => beryllium_FCI_aug-cc-pVQZ_double.dat} | 2 +- ...t => beryllium_FCI_aug-cc-pVTZ_double.dat} | 2 +- ...dat => butadiene_FCI_6-31+G(d)_double.dat} | 2 +- ...t => butadiene_FCI_aug-cc-pVDZ_double.dat} | 2 +- ... => carbon_dimer_FCI_6-31+G(d)_double.dat} | 2 +- ...> carbon_dimer_FCI_aug-cc-pVDZ_double.dat} | 2 +- ...> carbon_dimer_FCI_aug-cc-pVQZ_double.dat} | 2 +- ...> carbon_dimer_FCI_aug-cc-pVTZ_double.dat} | 2 +- ...at => carbon_monoxide_FCI_aug-cc-pVDZ.dat} | 2 +- ...at => carbon_monoxide_FCI_aug-cc-pVQZ.dat} | 2 +- ...at => carbon_monoxide_FCI_aug-cc-pVTZ.dat} | 2 +- ...=> carbon_trimer_FCI_6-31+G(d)_double.dat} | 2 +- ... carbon_trimer_FCI_aug-cc-pVDZ_double.dat} | 2 +- ... carbon_trimer_FCI_aug-cc-pVQZ_double.dat} | 2 +- ... carbon_trimer_FCI_aug-cc-pVTZ_double.dat} | 2 +- ...Z.dat => cyclopropene_FCI_aug-cc-pVDZ.dat} | 2 +- ...Z.dat => cyclopropene_FCI_aug-cc-pVTZ.dat} | 2 +- ...Z.dat => diazomethane_FCI_aug-cc-pVDZ.dat} | 2 +- ...Z.dat => diazomethane_FCI_aug-cc-pVTZ.dat} | 2 +- ...VDZ.dat => dinitrogen_FCI_aug-cc-pVDZ.dat} | 2 +- ...VQZ.dat => dinitrogen_FCI_aug-cc-pVQZ.dat} | 2 +- ...VTZ.dat => dinitrogen_FCI_aug-cc-pVTZ.dat} | 2 +- ....dat => ethylene_FCI_6-31+G(d)_double.dat} | 2 +- ...-pVDZ.dat => ethylene_FCI_aug-cc-pVDZ.dat} | 2 +- ...at => ethylene_FCI_aug-cc-pVDZ_double.dat} | 2 +- ...-pVTZ.dat => ethylene_FCI_aug-cc-pVTZ.dat} | 2 +- ...at => ethylene_FCI_aug-cc-pVTZ_double.dat} | 2 +- ... => formaldehyde_FCI_6-31+G(d)_double.dat} | 2 +- ...Z.dat => formaldehyde_FCI_aug-cc-pVDZ.dat} | 2 +- ...> formaldehyde_FCI_aug-cc-pVDZ_double.dat} | 2 +- ...Z.dat => formaldehyde_FCI_aug-cc-pVTZ.dat} | 2 +- ...> formaldehyde_FCI_aug-cc-pVTZ_double.dat} | 2 +- ...pVDZ.dat => formamide_FCI_aug-cc-pVDZ.dat} | 2 +- ...pVTZ.dat => formamide_FCI_aug-cc-pVTZ.dat} | 2 +- ...e.dat => glyoxal_FCI_6-31+G(d)_double.dat} | 2 +- ...dat => glyoxal_FCI_aug-cc-pVDZ_double.dat} | 2 +- ... => hydrogen_chloride_FCI_aug-cc-pVDZ.dat} | 2 +- ... => hydrogen_chloride_FCI_aug-cc-pVQZ.dat} | 2 +- ... => hydrogen_chloride_FCI_aug-cc-pVTZ.dat} | 2 +- ...t => hydrogen_sulfide_FCI_aug-cc-pVDZ.dat} | 2 +- ...t => hydrogen_sulfide_FCI_aug-cc-pVQZ.dat} | 2 +- ...t => hydrogen_sulfide_FCI_aug-cc-pVTZ.dat} | 2 +- ...cc-pVDZ.dat => ketene_FCI_aug-cc-pVDZ.dat} | 2 +- ...cc-pVTZ.dat => ketene_FCI_aug-cc-pVTZ.dat} | 2 +- ...DZ.dat => methanimine_FCI_aug-cc-pVDZ.dat} | 2 +- ...TZ.dat => methanimine_FCI_aug-cc-pVTZ.dat} | 2 +- ...> nitrosomethane_FCI_6-31+G(d)_double.dat} | 2 +- ...dat => nitrosomethane_FCI_aug-cc-pVDZ.dat} | 2 +- ...nitrosomethane_FCI_aug-cc-pVDZ_double.dat} | 2 +- ...dat => nitrosomethane_FCI_aug-cc-pVTZ.dat} | 2 +- ...nitrosomethane_FCI_aug-cc-pVTZ_double.dat} | 2 +- ....dat => nitroxyl_FCI_6-31+G(d)_double.dat} | 2 +- ...at => nitroxyl_FCI_aug-cc-pVDZ_double.dat} | 2 +- ...at => nitroxyl_FCI_aug-cc-pVQZ_double.dat} | 2 +- ...at => nitroxyl_FCI_aug-cc-pVTZ_double.dat} | 2 +- ... => streptocyanine-c1_FCI_aug-cc-pVDZ.dat} | 2 +- ... => streptocyanine-c1_FCI_aug-cc-pVTZ.dat} | 2 +- ...t => thioformaldehyde_FCI_aug-cc-pVDZ.dat} | 2 +- ...t => thioformaldehyde_FCI_aug-cc-pVTZ.dat} | 2 +- ...-cc-pVDZ.dat => water_FCI_aug-cc-pVDZ.dat} | 2 +- ...-cc-pVQZ.dat => water_FCI_aug-cc-pVQZ.dat} | 2 +- ...-cc-pVTZ.dat => water_FCI_aug-cc-pVTZ.dat} | 2 +- ...pVDZ.dat => acetylene_FCI_aug-cc-pVDZ.dat} | 2 +- ...pVTZ.dat => acetylene_FCI_aug-cc-pVTZ.dat} | 2 +- ...Z.dat => diazomethane_FCI_aug-cc-pVDZ.dat} | 2 +- ...Z.dat => diazomethane_FCI_aug-cc-pVTZ.dat} | 2 +- ...Z.dat => formaldehyde_FCI_aug-cc-pVDZ.dat} | 2 +- ...Z.dat => formaldehyde_FCI_aug-cc-pVTZ.dat} | 2 +- ...cc-pVDZ.dat => ketene_FCI_aug-cc-pVDZ.dat} | 2 +- ...cc-pVTZ.dat => ketene_FCI_aug-cc-pVTZ.dat} | 2 +- ...dat => nitrosomethane_FCI_aug-cc-pVDZ.dat} | 2 +- ...dat => nitrosomethane_FCI_aug-cc-pVTZ.dat} | 2 +- ...t => thioformaldehyde_FCI_aug-cc-pVDZ.dat} | 2 +- ...t => thioformaldehyde_FCI_aug-cc-pVTZ.dat} | 2 +- 93 files changed, 116 insertions(+), 116 deletions(-) rename static/data/abs/{acetaldehyde_exFCI_aug-cc-pVDZ.dat => acetaldehyde_FCI_aug-cc-pVDZ.dat} (96%) rename static/data/abs/{acetaldehyde_exFCI_aug-cc-pVTZ.dat => acetaldehyde_FCI_aug-cc-pVTZ.dat} (96%) rename static/data/abs/{acetylene_exFCI_aug-cc-pVDZ.dat => acetylene_FCI_aug-cc-pVDZ.dat} (97%) rename static/data/abs/{acetylene_exFCI_aug-cc-pVTZ.dat => acetylene_FCI_aug-cc-pVTZ.dat} (97%) rename static/data/abs/{acrolein_exFCI_6-31+G(d)_double.dat => acrolein_FCI_6-31+G(d)_double.dat} (96%) rename static/data/abs/{ammonia_exFCI_aug-cc-pVDZ.dat => ammonia_FCI_aug-cc-pVDZ.dat} (97%) rename static/data/abs/{ammonia_exFCI_aug-cc-pVQZ.dat => ammonia_FCI_aug-cc-pVQZ.dat} (97%) rename static/data/abs/{ammonia_exFCI_aug-cc-pVTZ.dat => ammonia_FCI_aug-cc-pVTZ.dat} (97%) rename static/data/abs/{benzene_exFCI_6-31+G(d)_double.dat => benzene_FCI_6-31+G(d)_double.dat} (96%) rename static/data/abs/{beryllium_exFCI_6-31+G(d)_double.dat => beryllium_FCI_6-31+G(d)_double.dat} (95%) rename static/data/abs/{beryllium_exFCI_aug-cc-pVDZ_double.dat => beryllium_FCI_aug-cc-pVDZ_double.dat} (95%) rename static/data/abs/{beryllium_exFCI_aug-cc-pVQZ_double.dat => beryllium_FCI_aug-cc-pVQZ_double.dat} (95%) rename static/data/abs/{beryllium_exFCI_aug-cc-pVTZ_double.dat => beryllium_FCI_aug-cc-pVTZ_double.dat} (95%) rename static/data/abs/{butadiene_exFCI_6-31+G(d)_double.dat => butadiene_FCI_6-31+G(d)_double.dat} (96%) rename static/data/abs/{butadiene_exFCI_aug-cc-pVDZ_double.dat => butadiene_FCI_aug-cc-pVDZ_double.dat} (95%) rename static/data/abs/{carbon_dimer_exFCI_6-31+G(d)_double.dat => carbon_dimer_FCI_6-31+G(d)_double.dat} (96%) rename static/data/abs/{carbon_dimer_exFCI_aug-cc-pVDZ_double.dat => carbon_dimer_FCI_aug-cc-pVDZ_double.dat} (96%) rename static/data/abs/{carbon_dimer_exFCI_aug-cc-pVQZ_double.dat => carbon_dimer_FCI_aug-cc-pVQZ_double.dat} (96%) rename static/data/abs/{carbon_dimer_exFCI_aug-cc-pVTZ_double.dat => carbon_dimer_FCI_aug-cc-pVTZ_double.dat} (96%) rename static/data/abs/{carbon_monoxide_exFCI_aug-cc-pVDZ.dat => carbon_monoxide_FCI_aug-cc-pVDZ.dat} (98%) rename static/data/abs/{carbon_monoxide_exFCI_aug-cc-pVQZ.dat => carbon_monoxide_FCI_aug-cc-pVQZ.dat} (98%) rename static/data/abs/{carbon_monoxide_exFCI_aug-cc-pVTZ.dat => carbon_monoxide_FCI_aug-cc-pVTZ.dat} (98%) rename static/data/abs/{carbon_trimer_exFCI_6-31+G(d)_double.dat => carbon_trimer_FCI_6-31+G(d)_double.dat} (96%) rename static/data/abs/{carbon_trimer_exFCI_aug-cc-pVDZ_double.dat => carbon_trimer_FCI_aug-cc-pVDZ_double.dat} (96%) rename static/data/abs/{carbon_trimer_exFCI_aug-cc-pVQZ_double.dat => carbon_trimer_FCI_aug-cc-pVQZ_double.dat} (96%) rename static/data/abs/{carbon_trimer_exFCI_aug-cc-pVTZ_double.dat => carbon_trimer_FCI_aug-cc-pVTZ_double.dat} (96%) rename static/data/abs/{cyclopropene_exFCI_aug-cc-pVDZ.dat => cyclopropene_FCI_aug-cc-pVDZ.dat} (97%) rename static/data/abs/{cyclopropene_exFCI_aug-cc-pVTZ.dat => cyclopropene_FCI_aug-cc-pVTZ.dat} (97%) rename static/data/abs/{diazomethane_exFCI_aug-cc-pVDZ.dat => diazomethane_FCI_aug-cc-pVDZ.dat} (98%) rename static/data/abs/{diazomethane_exFCI_aug-cc-pVTZ.dat => diazomethane_FCI_aug-cc-pVTZ.dat} (98%) rename static/data/abs/{dinitrogen_exFCI_aug-cc-pVDZ.dat => dinitrogen_FCI_aug-cc-pVDZ.dat} (98%) rename static/data/abs/{dinitrogen_exFCI_aug-cc-pVQZ.dat => dinitrogen_FCI_aug-cc-pVQZ.dat} (98%) rename static/data/abs/{dinitrogen_exFCI_aug-cc-pVTZ.dat => dinitrogen_FCI_aug-cc-pVTZ.dat} (98%) rename static/data/abs/{ethylene_exFCI_6-31+G(d)_double.dat => ethylene_FCI_6-31+G(d)_double.dat} (96%) rename static/data/abs/{ethylene_exFCI_aug-cc-pVDZ.dat => ethylene_FCI_aug-cc-pVDZ.dat} (97%) rename static/data/abs/{ethylene_exFCI_aug-cc-pVDZ_double.dat => ethylene_FCI_aug-cc-pVDZ_double.dat} (95%) rename static/data/abs/{ethylene_exFCI_aug-cc-pVTZ.dat => ethylene_FCI_aug-cc-pVTZ.dat} (97%) rename static/data/abs/{ethylene_exFCI_aug-cc-pVTZ_double.dat => ethylene_FCI_aug-cc-pVTZ_double.dat} (95%) rename static/data/abs/{formaldehyde_exFCI_6-31+G(d)_double.dat => formaldehyde_FCI_6-31+G(d)_double.dat} (96%) rename static/data/abs/{formaldehyde_exFCI_aug-cc-pVDZ.dat => formaldehyde_FCI_aug-cc-pVDZ.dat} (98%) rename static/data/abs/{formaldehyde_exFCI_aug-cc-pVDZ_double.dat => formaldehyde_FCI_aug-cc-pVDZ_double.dat} (95%) rename static/data/abs/{formaldehyde_exFCI_aug-cc-pVTZ.dat => formaldehyde_FCI_aug-cc-pVTZ.dat} (98%) rename static/data/abs/{formaldehyde_exFCI_aug-cc-pVTZ_double.dat => formaldehyde_FCI_aug-cc-pVTZ_double.dat} (95%) rename static/data/abs/{formamide_exFCI_aug-cc-pVDZ.dat => formamide_FCI_aug-cc-pVDZ.dat} (97%) rename static/data/abs/{formamide_exFCI_aug-cc-pVTZ.dat => formamide_FCI_aug-cc-pVTZ.dat} (97%) rename static/data/abs/{glyoxal_exFCI_6-31+G(d)_double.dat => glyoxal_FCI_6-31+G(d)_double.dat} (96%) rename static/data/abs/{glyoxal_exFCI_aug-cc-pVDZ_double.dat => glyoxal_FCI_aug-cc-pVDZ_double.dat} (95%) rename static/data/abs/{hydrogen_chloride_exFCI_aug-cc-pVDZ.dat => hydrogen_chloride_FCI_aug-cc-pVDZ.dat} (95%) rename static/data/abs/{hydrogen_chloride_exFCI_aug-cc-pVQZ.dat => hydrogen_chloride_FCI_aug-cc-pVQZ.dat} (95%) rename static/data/abs/{hydrogen_chloride_exFCI_aug-cc-pVTZ.dat => hydrogen_chloride_FCI_aug-cc-pVTZ.dat} (95%) rename static/data/abs/{hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat => hydrogen_sulfide_FCI_aug-cc-pVDZ.dat} (97%) rename static/data/abs/{hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat => hydrogen_sulfide_FCI_aug-cc-pVQZ.dat} (97%) rename static/data/abs/{hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat => hydrogen_sulfide_FCI_aug-cc-pVTZ.dat} (97%) rename static/data/abs/{ketene_exFCI_aug-cc-pVDZ.dat => ketene_FCI_aug-cc-pVDZ.dat} (98%) rename static/data/abs/{ketene_exFCI_aug-cc-pVTZ.dat => ketene_FCI_aug-cc-pVTZ.dat} (98%) rename static/data/abs/{methanimine_exFCI_aug-cc-pVDZ.dat => methanimine_FCI_aug-cc-pVDZ.dat} (96%) rename static/data/abs/{methanimine_exFCI_aug-cc-pVTZ.dat => methanimine_FCI_aug-cc-pVTZ.dat} (96%) rename static/data/abs/{nitrosomethane_exFCI_6-31+G(d)_double.dat => nitrosomethane_FCI_6-31+G(d)_double.dat} (96%) rename static/data/abs/{nitrosomethane_exFCI_aug-cc-pVDZ.dat => nitrosomethane_FCI_aug-cc-pVDZ.dat} (97%) rename static/data/abs/{nitrosomethane_exFCI_aug-cc-pVDZ_double.dat => nitrosomethane_FCI_aug-cc-pVDZ_double.dat} (95%) rename static/data/abs/{nitrosomethane_exFCI_aug-cc-pVTZ.dat => nitrosomethane_FCI_aug-cc-pVTZ.dat} (97%) rename static/data/abs/{nitrosomethane_exFCI_aug-cc-pVTZ_double.dat => nitrosomethane_FCI_aug-cc-pVTZ_double.dat} (95%) rename static/data/abs/{nitroxyl_exFCI_6-31+G(d)_double.dat => nitroxyl_FCI_6-31+G(d)_double.dat} (96%) rename static/data/abs/{nitroxyl_exFCI_aug-cc-pVDZ_double.dat => nitroxyl_FCI_aug-cc-pVDZ_double.dat} (95%) rename static/data/abs/{nitroxyl_exFCI_aug-cc-pVQZ_double.dat => nitroxyl_FCI_aug-cc-pVQZ_double.dat} (95%) rename static/data/abs/{nitroxyl_exFCI_aug-cc-pVTZ_double.dat => nitroxyl_FCI_aug-cc-pVTZ_double.dat} (95%) rename static/data/abs/{streptocyanine-c1_exFCI_aug-cc-pVDZ.dat => streptocyanine-c1_FCI_aug-cc-pVDZ.dat} (96%) rename static/data/abs/{streptocyanine-c1_exFCI_aug-cc-pVTZ.dat => streptocyanine-c1_FCI_aug-cc-pVTZ.dat} (96%) rename static/data/abs/{thioformaldehyde_exFCI_aug-cc-pVDZ.dat => thioformaldehyde_FCI_aug-cc-pVDZ.dat} (97%) rename static/data/abs/{thioformaldehyde_exFCI_aug-cc-pVTZ.dat => thioformaldehyde_FCI_aug-cc-pVTZ.dat} (97%) rename static/data/abs/{water_exFCI_aug-cc-pVDZ.dat => water_FCI_aug-cc-pVDZ.dat} (97%) rename static/data/abs/{water_exFCI_aug-cc-pVQZ.dat => water_FCI_aug-cc-pVQZ.dat} (97%) rename static/data/abs/{water_exFCI_aug-cc-pVTZ.dat => water_FCI_aug-cc-pVTZ.dat} (97%) rename static/data/fluo/{acetylene_exFCI_aug-cc-pVDZ.dat => acetylene_FCI_aug-cc-pVDZ.dat} (96%) rename static/data/fluo/{acetylene_exFCI_aug-cc-pVTZ.dat => acetylene_FCI_aug-cc-pVTZ.dat} (96%) rename static/data/fluo/{diazomethane_exFCI_aug-cc-pVDZ.dat => diazomethane_FCI_aug-cc-pVDZ.dat} (95%) rename static/data/fluo/{diazomethane_exFCI_aug-cc-pVTZ.dat => diazomethane_FCI_aug-cc-pVTZ.dat} (95%) rename static/data/fluo/{formaldehyde_exFCI_aug-cc-pVDZ.dat => formaldehyde_FCI_aug-cc-pVDZ.dat} (95%) rename static/data/fluo/{formaldehyde_exFCI_aug-cc-pVTZ.dat => formaldehyde_FCI_aug-cc-pVTZ.dat} (95%) rename static/data/fluo/{ketene_exFCI_aug-cc-pVDZ.dat => ketene_FCI_aug-cc-pVDZ.dat} (95%) rename static/data/fluo/{ketene_exFCI_aug-cc-pVTZ.dat => ketene_FCI_aug-cc-pVTZ.dat} (95%) rename static/data/fluo/{nitrosomethane_exFCI_aug-cc-pVDZ.dat => nitrosomethane_FCI_aug-cc-pVDZ.dat} (95%) rename static/data/fluo/{nitrosomethane_exFCI_aug-cc-pVTZ.dat => nitrosomethane_FCI_aug-cc-pVTZ.dat} (95%) rename static/data/fluo/{thioformaldehyde_exFCI_aug-cc-pVDZ.dat => thioformaldehyde_FCI_aug-cc-pVDZ.dat} (95%) rename static/data/fluo/{thioformaldehyde_exFCI_aug-cc-pVTZ.dat => thioformaldehyde_FCI_aug-cc-pVTZ.dat} (95%) diff --git a/docs/datafileBuilder.md b/docs/datafileBuilder.md index 6dd96650..c29d818f 100644 --- a/docs/datafileBuilder.md +++ b/docs/datafileBuilder.md @@ -66,7 +66,7 @@ If the program crach of if the result is not correct please: \newcommand{\CCSDTQP}{CCSDTQP} \newcommand{\CI}{CI} \newcommand{\sCI}{sCI} -\newcommand{\exCI}{exFCI} +\newcommand{\exCI}{FCI} \newcommand{\FCI}{FCI} diff --git a/docs/examples/double-tbe.tex b/docs/examples/double-tbe.tex index 2a7a13fb..692ff98e 100644 --- a/docs/examples/double-tbe.tex +++ b/docs/examples/double-tbe.tex @@ -23,21 +23,21 @@ Molecule & Transition & \multicolumn{2}{c}{Reference} & \multicolumn{2}{c}{Correction} & \multicolumnc{TBE} \\ & & Level R/SB & $\Delta E_\text{R/SB}$ & Level C/LB & $\Delta E_\text{C/LB} - \Delta E_\text{C/SB}$ &\\ - Acrolein & $1\,^1A^\prime \ra 3\,^1A^\prime$ & exFCI/6-31+G(d) & 8.00 & CC3/AVTZ & -0.13 & 7.87 \\ - Benzene & $1\,^1A_{1g} \ra 1\,^1E_{2g}$ & exFCI/6-31+G(d) & 8.40 & CC3/AVTZ & -0.12 & 8.28 \\ + Acrolein & $1\,^1A^\prime \ra 3\,^1A^\prime$ & FCI/6-31+G(d) & 8.00 & CC3/AVTZ & -0.13 & 7.87 \\ + Benzene & $1\,^1A_{1g} \ra 1\,^1E_{2g}$ & FCI/6-31+G(d) & 8.40 & CC3/AVTZ & -0.12 & 8.28 \\ & $1\,^1A_{1g} \ra 2\,^1A_{1g}$ & XMS-CASPT2/AVQZ & 10.54 & \cdash & \cdash & 10.54 \\ Beryllium & $1\,^1S \ra 1\,^1D$ & Ref.~\onlinecite{Galvez_2002} & 7.06 & \cdash & \cdash & 7.06 \\ - Butadiene & $1\,^1A_g \ra 2\,^1A_g$ & exFCI/AVDZ & 6.51 & CC3/AVQZ & -0.01 & 6.50 \\ - Carbon dimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$ & exFCI/AVQZ & 2.06 & \cdash & \cdash & 2.06 \\ - & $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$ & exFCI/AVQZ & 2.40 & \cdash & \cdash & 2.40 \\ - Carbon trimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$ & exFCI/AVQZ & 5.23 & \cdash & \cdash & 5.23 \\ - & $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$ & exFCI/AVQZ & 5.86 & \cdash & \cdash & 5.86 \\ - Ethylene & $1\,^1A_g \ra 2\,^1A_g$ & exFCI/AVTZ & 12.92 & CC3/AVQZ & -0.36 & 12.56 \\ - Formaldehyde & $1\,^1A_1 \ra 3\,^1A_1$ & exFCI/AVTZ & 10.35 & CC3/AVQZ & -0.01 & 10.34 \\ - Glyoxal & $1\,^1A_g \ra 2\,^1A_g$ & exFCI/AVDZ & 5.48 & CC3/AVQZ & +0.06 & 5.54 \\ + Butadiene & $1\,^1A_g \ra 2\,^1A_g$ & FCI/AVDZ & 6.51 & CC3/AVQZ & -0.01 & 6.50 \\ + Carbon dimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$ & FCI/AVQZ & 2.06 & \cdash & \cdash & 2.06 \\ + & $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$ & FCI/AVQZ & 2.40 & \cdash & \cdash & 2.40 \\ + Carbon trimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$ & FCI/AVQZ & 5.23 & \cdash & \cdash & 5.23 \\ + & $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$ & FCI/AVQZ & 5.86 & \cdash & \cdash & 5.86 \\ + Ethylene & $1\,^1A_g \ra 2\,^1A_g$ & FCI/AVTZ & 12.92 & CC3/AVQZ & -0.36 & 12.56 \\ + Formaldehyde & $1\,^1A_1 \ra 3\,^1A_1$ & FCI/AVTZ & 10.35 & CC3/AVQZ & -0.01 & 10.34 \\ + Glyoxal & $1\,^1A_g \ra 2\,^1A_g$ & FCI/AVDZ & 5.48 & CC3/AVQZ & +0.06 & 5.54 \\ Hexatriene & $1\,^1A_g \ra 2\,^1A_g$ & CC3/AVDZ & 5.77 & PC-NEVPT2/AVQZ & -0.02 & 5.75 \\ - Nitrosomethane & $1\,^1A^\prime \ra 2\,^1A^\prime$ & exFCI/AVTZ & 4.76 & CC3/AVQZ & -0.02 & 4.74 \\ - Nitroxyl & $1\,^1A^\prime \ra 2\,^1A^\prime$ & exFCI/AVQZ & 4.32 & \cdash & \cdash & 4.32 \\ + Nitrosomethane & $1\,^1A^\prime \ra 2\,^1A^\prime$ & FCI/AVTZ & 4.76 & CC3/AVQZ & -0.02 & 4.74 \\ + Nitroxyl & $1\,^1A^\prime \ra 2\,^1A^\prime$ & FCI/AVQZ & 4.32 & \cdash & \cdash & 4.32 \\ Pyrazine & $1\,^1A_g \ra 2\,^1A_g$ & PC-NEVPT2/AVQZ & 8.04 & \cdash & \cdash & 8.04 \\ & $1\,^1A_g \ra 3\,^1A_g$ & CC3/AVTZ & 8.69 & PC-NEVPT2/AVQZ & +0.00 & 8.69 \\ Tetrazine & $1\,^1A_g \ra 2\,^1A_g$ & PC-NEVPT2/AVQZ & 4.60 & \cdash & \cdash & 4.60 \\ diff --git a/docs/examples/double.tex b/docs/examples/double.tex index f89dba0c..64dd60c1 100644 --- a/docs/examples/double.tex +++ b/docs/examples/double.tex @@ -29,7 +29,7 @@ Molecule & Transition & Method & \multicolumn{4}{c}{Basis set} & \multicolumn{1}{c}{Lit.} \\ & & &\multicolumn{1}{c}{6-31+G(d)}& \multicolumn{1}{c}{\AVDZ}& \multicolumn{1}{c}{\AVTZ}& \multicolumn{1}{c}{\AVQZ} &\\ Acrolein & $1\,^1A^\prime \ra 3\,^1A^\prime$ - & exFCI & 8.00(3) & & & & 8.16$^a$ \\ + & FCI & 8.00(3) & & & & 8.16$^a$ \\ & $\pi,\pi \ra \pis,\pis$ & CC3($\%T_1$)& 8.21(73\%) & 8.11(75\%) & 8.08(75\%) & & \\ & & CASPT2 & 7.93 & 7.93 & 7.85 & 7.84 & \\ @@ -39,7 +39,7 @@ & & SC-NEVPT2 & 8.08 & 8.09 & 8.01 & 8.00 & \\ \\ Benzene & $1\,^1A_{1g} \ra 1\,^1E_{2g}$ - & exFCI & 8.40(3) & & & & 8.41$^b$ \\ + & FCI & 8.40(3) & & & & 8.41$^b$ \\ & $\pi,\pi \ra \pis,\pis$ & CCSDT & 8.42 & 8.38 & & & \\ & & CC3($\%T_1$)& 8.50(72\%) & 8.44(72\%) & 8.38(73\%) & & \\ @@ -56,7 +56,7 @@ & & SC-NEVPT2 & 10.63 & 10.48 & 10.38 & 10.36 & \\ \\ Beryllium & $1\,^1S \ra 1\,^1D$ - & exFCI & 8.04(0) & 7.22(0) & 7.15(0) & 7.11(0) & 7.06$^d$ \\ + & FCI & 8.04(0) & 7.22(0) & 7.15(0) & 7.11(0) & 7.06$^d$ \\ & $2s,2s \ra 2p,2p$ & CCSDTQ & 8.04 & 7.23 & 7.15 & 7.11 & \\ & & CCSDT & 8.04 & 7.22 & 7.15 & 7.11 & \\ @@ -65,7 +65,7 @@ & & NEVPT2 & 8.01 & 7.20 & 7.11 & 7.10 & \\ \\ Butadiene & $1\,^1A_g \ra 2\,^1A_g$ - & exFCI & 6.55(3) & 6.51(12) & & & 6.55$^e$, 6.39$^f$, 6.58$^g$ \\ + & FCI & 6.55(3) & 6.51(12) & & & 6.55$^e$, 6.39$^f$, 6.58$^g$ \\ & $\pi,\pi \ra \pi,\pi$ & CCSDT & 6.63 & 6.59 & & & \\ & & CC3($\%T_1$)& 6.73(74\%) & 6.68(76\%) & 6.67(75\%) & 6.67(75\%) & \\ @@ -74,7 +74,7 @@ & & SC-NEVPT2 & 6.83 & 6.82 & 6.78 & 6.78 & \\ \\ Carbon dimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$ - & exFCI & 2.29(0) & 2.21(0) & 2.09(0) & 2.06(0) & 2.11$^h$ \\ + & FCI & 2.29(0) & 2.21(0) & 2.09(0) & 2.06(0) & 2.11$^h$ \\ & $\pi,\pi \ra \si,\si$ & CCSDTQP & 2.29 & 2.21 & & & \\ & & CCSDTQ & 2.32 & 2.24 & 2.13 & & \\ @@ -85,7 +85,7 @@ & & SC-NEVPT2 & 2.35 & 2.28 & 2.14 & 2.11 & \\ \\ & $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$ - & exFCI & 2.51(0) & 2.50(0) & 2.42(0) & 2.40(0) & 2.43$^h$, 2.46$^i$ \\ + & FCI & 2.51(0) & 2.50(0) & 2.42(0) & 2.40(0) & 2.43$^h$, 2.46$^i$ \\ & $\pi,\pi \ra \si,\si$ & CCSDTQP & 2.51 & 2.50 & & & \\ & & CCSDTQ & 2.52 & 2.52 & 2.45 & & \\ @@ -96,7 +96,7 @@ & & SC-NEVPT2 & 2.58 & 2.60 & 2.48 & 2.44 & \\ \\ Carbon trimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$ - & exFCI & 5.27(1) & 5.21(0) & 5.22(4) & 5.23(5) & \\ + & FCI & 5.27(1) & 5.21(0) & 5.22(4) & 5.23(5) & \\ & $\pi,\pi \ra \si,\si$ & CCSDTQ & 5.35 & 5.31 & & & \\ & & CCSDT & 5.85 & 5.82 & 5.90 & 5.92 & \\ @@ -106,7 +106,7 @@ & & SC-NEVPT2 & 5.21 & 5.19 & 5.21 & 5.22 & \\ \\ & $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$ - & exFCI & 5.93(1) & 5.88(0) & 5.91(2) & 5.86(1) & \\ + & FCI & 5.93(1) & 5.88(0) & 5.91(2) & 5.86(1) & \\ & $\pi,\pi \ra \si,\si$ & CCSDTQ & 6.02 & 6.00 & & & \\ & & CCSDT & 6.52 & 6.49 & 6.57 & 6.58 & \\ @@ -116,7 +116,7 @@ & & SC-NEVPT2 & 5.98 & 5.97 & 5.99 & 6.00 & \\ \\ Ethylene & $1\,^1A_g \ra 2\,^1A_g$ - & exFCI & 13.38(6) & 13.07(1) & 12.92(6) & & 12.15$^j$ \\ + & FCI & 13.38(6) & 13.07(1) & 12.92(6) & & 12.15$^j$ \\ & $\pi,\pi \ra \pis,\pis$ & CCSDTQP & 13.39 & & & & \\ & & CCSDTQ & 13.39 & 13.07 & & & \\ @@ -129,7 +129,7 @@ & & SC-NEVPT2 & 13.57 & 13.33 & 13.26 & 13.26 & \\ \\ Formaldehyde & $1\,^1A_1 \ra 3\,^1A_1$ - & exFCI & 10.86(1) & 10.45(1) & 10.35(3) & & 9.82$^c$ \\ + & FCI & 10.86(1) & 10.45(1) & 10.35(3) & & 9.82$^c$ \\ & $n,n \ra \pis,\pis$ & CCSDTQP & 10.86 & & & & \\ & & CCSDTQ & 10.87 & 10.44 & & & \\ @@ -142,7 +142,7 @@ & & SC-NEVPT2 & 10.87 & 10.40 & 10.30 & 10.29 & \\ \\ Glyoxal & $1\,^1A_g \ra 2\,^1A_g$ - & exFCI & 5.60(1) & 5.48(0) & & & 5.66$^k$ \\ + & FCI & 5.60(1) & 5.48(0) & & & 5.66$^k$ \\ & $n,n \ra \pis,\pis$ & CCSDT & 6.24 & 6.22 & 6.35 & & \\ & & CC3($\%T_1$)& 6.74(0\%) & 6.70(1\%) & 6.76(1\%) & 6.76(1\%) & \\ @@ -159,7 +159,7 @@ & & SC-NEVPT2 & 5.70 & 5.69 & 5.67 & 5.67 & \\ \\ Nitrosomethane & $1\,^1A^\prime \ra 2\,^1A^\prime$ - & exFCI & 4.86(1) & 4.84(2) & 4.76(4) & & 4.72$^l$ \\ + & FCI & 4.86(1) & 4.84(2) & 4.76(4) & & 4.72$^l$ \\ & $n,n \ra \pis,\pis$ & CCSDT & 5.26 & 5.26 & 5.29 & & \\ & & CC3($\%T_1$)& 5.73(2\%) & 5.75(4\%) & 5.76(3\%) & 5.74(2\%) & \\ @@ -168,7 +168,7 @@ & & SC-NEVPT2 & 4.94 & 4.90 & 4.81 & 4.80 & \\ \\ Nitroxyl & $1\,^1A^\prime \ra 2\,^1A^\prime$ - & exFCI & 4.51(0) & 4.40(1) & 4.33(0) & 4.32(0) & \\ + & FCI & 4.51(0) & 4.40(1) & 4.33(0) & 4.32(0) & \\ & $n,n \ra \pis,\pis$ & CCSDTQP & 4.51 & & & & \\ & & CCSDTQ & 4.54 & 4.42 & & & \\ diff --git a/docs/examples/line.tex b/docs/examples/line.tex index 0d5f0eff..15e5d378 100644 --- a/docs/examples/line.tex +++ b/docs/examples/line.tex @@ -10,7 +10,7 @@ \newcommand{\CCSDTQP}{CCSDTQP} \newcommand{\CI}{CI} \newcommand{\sCI}{sCI} -\newcommand{\exCI}{exFCI} +\newcommand{\exCI}{FCI} \newcommand{\FCI}{FCI} % basis diff --git a/docs/examples/line2.tex b/docs/examples/line2.tex index a3d5a7c7..45b62be7 100644 --- a/docs/examples/line2.tex +++ b/docs/examples/line2.tex @@ -10,7 +10,7 @@ \newcommand{\CCSDTQP}{CCSDTQP} \newcommand{\CI}{CI} \newcommand{\sCI}{sCI} -\newcommand{\exCI}{exFCI} +\newcommand{\exCI}{FCI} \newcommand{\FCI}{FCI} % basis diff --git a/docs/examples/other/FCI2-Si.tex b/docs/examples/other/FCI2-Si.tex index 597485a9..155fa253 100644 --- a/docs/examples/other/FCI2-Si.tex +++ b/docs/examples/other/FCI2-Si.tex @@ -14,7 +14,7 @@ \newcommand{\CCSDTQ}{CCSDTQ} \newcommand{\CI}{CI} \newcommand{\sCI}{sCI} -\newcommand{\exCI}{exFCI} +\newcommand{\exCI}{FCI} \newcommand{\FCI}{FCI} \newcommand{\Pop}{6-31+G(d)} diff --git a/docs/examples/other/FCI2-TBE.tex b/docs/examples/other/FCI2-TBE.tex index bf846421..c7cc2b3c 100644 --- a/docs/examples/other/FCI2-TBE.tex +++ b/docs/examples/other/FCI2-TBE.tex @@ -15,7 +15,7 @@ \newcommand{\CCSDTQ}{CCSDTQ} \newcommand{\CI}{CI} \newcommand{\sCI}{sCI} -\newcommand{\exCI}{exFCI} +\newcommand{\exCI}{FCI} \newcommand{\FCI}{FCI} \newcommand{\Pop}{6-31+G(d)} diff --git a/docs/examples/tbe.tex b/docs/examples/tbe.tex index 9015e4f3..caffd589 100644 --- a/docs/examples/tbe.tex +++ b/docs/examples/tbe.tex @@ -10,7 +10,7 @@ \newcommand{\CCSDTQP}{CCSDTQP} \newcommand{\CI}{CI} \newcommand{\sCI}{sCI} -\newcommand{\exCI}{exFCI} +\newcommand{\exCI}{FCI} \newcommand{\FCI}{FCI} % basis diff --git a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_FCI_aug-cc-pVDZ.dat similarity index 96% rename from static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/acetaldehyde_FCI_aug-cc-pVDZ.dat index a086f7e2..f1d33446 100644 --- a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/acetaldehyde_FCI_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetaldehyde # Comment : # code : MRCC -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_FCI_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/acetaldehyde_FCI_aug-cc-pVTZ.dat index 898e4c49..1d86c527 100644 --- a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_FCI_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetaldehyde # Comment : # code : MRCC -# method : exFCI,aug-cc-pVTZ +# method : FCI,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/acetylene_FCI_aug-cc-pVDZ.dat similarity index 97% rename from static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/acetylene_FCI_aug-cc-pVDZ.dat index 885c71c8..8f1a51bd 100644 --- a/static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/acetylene_FCI_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetylene # Comment : # code : MRCC -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/acetylene_FCI_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/acetylene_FCI_aug-cc-pVTZ.dat index faa3d427..f27cb378 100644 --- a/static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_FCI_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetylene # Comment : # code : MRCC -# method : exFCI,aug-cc-pVTZ +# method : FCI,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat b/static/data/abs/acrolein_FCI_6-31+G(d)_double.dat similarity index 96% rename from static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat rename to static/data/abs/acrolein_FCI_6-31+G(d)_double.dat index 547bbf08..88112bb5 100644 --- a/static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_FCI_6-31+G(d)_double.dat @@ -1,7 +1,7 @@ # Molecule : Acrolein # Comment : # code : -# method : exFCI,6-31+G(d) +# method : FCI,6-31+G(d) # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 diff --git a/static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat b/static/data/abs/ammonia_FCI_aug-cc-pVDZ.dat similarity index 97% rename from static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/ammonia_FCI_aug-cc-pVDZ.dat index e2eff287..4c5cb30c 100644 --- a/static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_FCI_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Ammonia # Comment : # code : MRCC -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat b/static/data/abs/ammonia_FCI_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat rename to static/data/abs/ammonia_FCI_aug-cc-pVQZ.dat index 2593ba8a..cb5137a1 100644 --- a/static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_FCI_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Ammonia # Comment : # code : MRCC -# method : exFCI,aug-cc-pVQZ +# method : FCI,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat b/static/data/abs/ammonia_FCI_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/ammonia_FCI_aug-cc-pVTZ.dat index a27ccf4c..74629754 100644 --- a/static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_FCI_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ammonia # Comment : # code : MRCC -# method : exFCI,aug-cc-pVTZ +# method : FCI,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/benzene_exFCI_6-31+G(d)_double.dat b/static/data/abs/benzene_FCI_6-31+G(d)_double.dat similarity index 96% rename from static/data/abs/benzene_exFCI_6-31+G(d)_double.dat rename to static/data/abs/benzene_FCI_6-31+G(d)_double.dat index eb50792e..5ed6b31e 100644 --- a/static/data/abs/benzene_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_FCI_6-31+G(d)_double.dat @@ -1,7 +1,7 @@ # Molecule : Benzene # Comment : # code : -# method : exFCI,6-31+G(d) +# method : FCI,6-31+G(d) # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 diff --git a/static/data/abs/beryllium_exFCI_6-31+G(d)_double.dat b/static/data/abs/beryllium_FCI_6-31+G(d)_double.dat similarity index 95% rename from static/data/abs/beryllium_exFCI_6-31+G(d)_double.dat rename to static/data/abs/beryllium_FCI_6-31+G(d)_double.dat index fde2ae62..716f2b9b 100644 --- a/static/data/abs/beryllium_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/beryllium_FCI_6-31+G(d)_double.dat @@ -1,7 +1,7 @@ # Molecule : Beryllium # Comment : # code : -# method : exFCI,6-31+G(d) +# method : FCI,6-31+G(d) # geom : # DOI : 10.1021/acs.jctc.8b01205 diff --git a/static/data/abs/beryllium_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/beryllium_FCI_aug-cc-pVDZ_double.dat similarity index 95% rename from static/data/abs/beryllium_exFCI_aug-cc-pVDZ_double.dat rename to static/data/abs/beryllium_FCI_aug-cc-pVDZ_double.dat index 3fbe874c..79c3606e 100644 --- a/static/data/abs/beryllium_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/beryllium_FCI_aug-cc-pVDZ_double.dat @@ -1,7 +1,7 @@ # Molecule : Beryllium # Comment : # code : -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : # DOI : 10.1021/acs.jctc.8b01205 diff --git a/static/data/abs/beryllium_exFCI_aug-cc-pVQZ_double.dat b/static/data/abs/beryllium_FCI_aug-cc-pVQZ_double.dat similarity index 95% rename from static/data/abs/beryllium_exFCI_aug-cc-pVQZ_double.dat rename to static/data/abs/beryllium_FCI_aug-cc-pVQZ_double.dat index ee25221a..121ace2d 100644 --- a/static/data/abs/beryllium_exFCI_aug-cc-pVQZ_double.dat +++ b/static/data/abs/beryllium_FCI_aug-cc-pVQZ_double.dat @@ -1,7 +1,7 @@ # Molecule : Beryllium # Comment : # code : -# method : exFCI,aug-cc-pVQZ +# method : FCI,aug-cc-pVQZ # geom : # DOI : 10.1021/acs.jctc.8b01205 diff --git a/static/data/abs/beryllium_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/beryllium_FCI_aug-cc-pVTZ_double.dat similarity index 95% rename from static/data/abs/beryllium_exFCI_aug-cc-pVTZ_double.dat rename to static/data/abs/beryllium_FCI_aug-cc-pVTZ_double.dat index 9f3171f6..333eeb9e 100644 --- a/static/data/abs/beryllium_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/beryllium_FCI_aug-cc-pVTZ_double.dat @@ -1,7 +1,7 @@ # Molecule : Beryllium # Comment : # code : -# method : exFCI,aug-cc-pVTZ +# method : FCI,aug-cc-pVTZ # geom : # DOI : 10.1021/acs.jctc.8b01205 diff --git a/static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat b/static/data/abs/butadiene_FCI_6-31+G(d)_double.dat similarity index 96% rename from static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat rename to static/data/abs/butadiene_FCI_6-31+G(d)_double.dat index dec87cf3..b7f538b0 100644 --- a/static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/butadiene_FCI_6-31+G(d)_double.dat @@ -1,7 +1,7 @@ # Molecule : Butadiene # Comment : # code : -# method : exFCI,6-31+G(d) +# method : FCI,6-31+G(d) # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 diff --git a/static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_FCI_aug-cc-pVDZ_double.dat similarity index 95% rename from static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat rename to static/data/abs/butadiene_FCI_aug-cc-pVDZ_double.dat index 5fc974a2..58bdde9a 100644 --- a/static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/butadiene_FCI_aug-cc-pVDZ_double.dat @@ -1,7 +1,7 @@ # Molecule : Butadiene # Comment : # code : -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 diff --git a/static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_FCI_6-31+G(d)_double.dat similarity index 96% rename from static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat rename to static/data/abs/carbon_dimer_FCI_6-31+G(d)_double.dat index 22bde2ae..cf3350f7 100644 --- a/static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_FCI_6-31+G(d)_double.dat @@ -1,7 +1,7 @@ # Molecule : Carbon dimer # Comment : # code : -# method : exFCI,6-31+G(d) +# method : FCI,6-31+G(d) # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_FCI_aug-cc-pVDZ_double.dat similarity index 96% rename from static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat rename to static/data/abs/carbon_dimer_FCI_aug-cc-pVDZ_double.dat index 2944b253..64403770 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_FCI_aug-cc-pVDZ_double.dat @@ -1,7 +1,7 @@ # Molecule : Carbon dimer # Comment : # code : -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_FCI_aug-cc-pVQZ_double.dat similarity index 96% rename from static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat rename to static/data/abs/carbon_dimer_FCI_aug-cc-pVQZ_double.dat index 9b9ddfce..11b84d56 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_dimer_FCI_aug-cc-pVQZ_double.dat @@ -1,7 +1,7 @@ # Molecule : Carbon dimer # Comment : # code : -# method : exFCI,aug-cc-pVQZ +# method : FCI,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_FCI_aug-cc-pVTZ_double.dat similarity index 96% rename from static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat rename to static/data/abs/carbon_dimer_FCI_aug-cc-pVTZ_double.dat index 414dfc1f..bf414f4a 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_FCI_aug-cc-pVTZ_double.dat @@ -1,7 +1,7 @@ # Molecule : Carbon dimer # Comment : # code : -# method : exFCI,aug-cc-pVTZ +# method : FCI,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 diff --git a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_FCI_aug-cc-pVDZ.dat similarity index 98% rename from static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/carbon_monoxide_FCI_aug-cc-pVDZ.dat index 8a56f142..4711e3a1 100644 --- a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_FCI_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Carbon monoxide # Comment : # code : MRCC -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_FCI_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat rename to static/data/abs/carbon_monoxide_FCI_aug-cc-pVQZ.dat index 639a9c94..8c4fca86 100644 --- a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_FCI_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Carbon monoxide # Comment : # code : MRCC -# method : exFCI,aug-cc-pVQZ +# method : FCI,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_FCI_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/carbon_monoxide_FCI_aug-cc-pVTZ.dat index 8ca12a60..5dd7a7b5 100644 --- a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_FCI_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Carbon monoxide # Comment : # code : MRCC -# method : exFCI,aug-cc-pVTZ +# method : FCI,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_FCI_6-31+G(d)_double.dat similarity index 96% rename from static/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat rename to static/data/abs/carbon_trimer_FCI_6-31+G(d)_double.dat index 9d48eef0..3ee0b7b7 100644 --- a/static/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_trimer_FCI_6-31+G(d)_double.dat @@ -1,7 +1,7 @@ # Molecule : Carbon trimer # Comment : # code : -# method : exFCI,6-31+G(d) +# method : FCI,6-31+G(d) # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_FCI_aug-cc-pVDZ_double.dat similarity index 96% rename from static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat rename to static/data/abs/carbon_trimer_FCI_aug-cc-pVDZ_double.dat index 265291dd..f7c60b87 100644 --- a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_trimer_FCI_aug-cc-pVDZ_double.dat @@ -1,7 +1,7 @@ # Molecule : Carbon trimer # Comment : # code : -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_trimer_FCI_aug-cc-pVQZ_double.dat similarity index 96% rename from static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ_double.dat rename to static/data/abs/carbon_trimer_FCI_aug-cc-pVQZ_double.dat index 0cf253fc..29f548ab 100644 --- a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_trimer_FCI_aug-cc-pVQZ_double.dat @@ -1,7 +1,7 @@ # Molecule : Carbon trimer # Comment : # code : -# method : exFCI,aug-cc-pVQZ +# method : FCI,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_trimer_FCI_aug-cc-pVTZ_double.dat similarity index 96% rename from static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat rename to static/data/abs/carbon_trimer_FCI_aug-cc-pVTZ_double.dat index 6aeee669..a0a23088 100644 --- a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_trimer_FCI_aug-cc-pVTZ_double.dat @@ -1,7 +1,7 @@ # Molecule : Carbon trimer # Comment : # code : -# method : exFCI,aug-cc-pVTZ +# method : FCI,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 diff --git a/static/data/abs/cyclopropene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/cyclopropene_FCI_aug-cc-pVDZ.dat similarity index 97% rename from static/data/abs/cyclopropene_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/cyclopropene_FCI_aug-cc-pVDZ.dat index 0024768a..3fbbfc1b 100644 --- a/static/data/abs/cyclopropene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropene_FCI_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropene # Comment : # code : MRCC -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/cyclopropene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_FCI_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/cyclopropene_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/cyclopropene_FCI_aug-cc-pVTZ.dat index 566b70d7..4380b6fc 100644 --- a/static/data/abs/cyclopropene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_FCI_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropene # Comment : # code : MRCC -# method : exFCI,aug-cc-pVTZ +# method : FCI,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/diazomethane_exFCI_aug-cc-pVDZ.dat b/static/data/abs/diazomethane_FCI_aug-cc-pVDZ.dat similarity index 98% rename from static/data/abs/diazomethane_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/diazomethane_FCI_aug-cc-pVDZ.dat index 5b08f2cb..05b07a75 100644 --- a/static/data/abs/diazomethane_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/diazomethane_FCI_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Diazomethane # Comment : # code : MRCC -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_FCI_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/diazomethane_FCI_aug-cc-pVTZ.dat index 3d1266f3..e64a375f 100644 --- a/static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_FCI_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Diazomethane # Comment : # code : MRCC -# method : exFCI,aug-cc-pVTZ +# method : FCI,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_FCI_aug-cc-pVDZ.dat similarity index 98% rename from static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/dinitrogen_FCI_aug-cc-pVDZ.dat index 65f9efec..4c706090 100644 --- a/static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_FCI_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Dinitrogen # Comment : # code : MRCC -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_FCI_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat rename to static/data/abs/dinitrogen_FCI_aug-cc-pVQZ.dat index 8986b2dd..a7cdbefe 100644 --- a/static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_FCI_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Dinitrogen # Comment : # code : MRCC -# method : exFCI,aug-cc-pVQZ +# method : FCI,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_FCI_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/dinitrogen_FCI_aug-cc-pVTZ.dat index 888caaee..ae987879 100644 --- a/static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_FCI_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Dinitrogen # Comment : # code : MRCC -# method : exFCI,aug-cc-pVTZ +# method : FCI,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat b/static/data/abs/ethylene_FCI_6-31+G(d)_double.dat similarity index 96% rename from static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat rename to static/data/abs/ethylene_FCI_6-31+G(d)_double.dat index 104658e9..bd074aea 100644 --- a/static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_FCI_6-31+G(d)_double.dat @@ -1,7 +1,7 @@ # Molecule : Ethylene # Comment : # code : -# method : exFCI,6-31+G(d) +# method : FCI,6-31+G(d) # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/ethylene_FCI_aug-cc-pVDZ.dat similarity index 97% rename from static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/ethylene_FCI_aug-cc-pVDZ.dat index 2efb9e4d..472a35ee 100644 --- a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_FCI_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Ethylene # Comment : # code : MRCC -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_FCI_aug-cc-pVDZ_double.dat similarity index 95% rename from static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat rename to static/data/abs/ethylene_FCI_aug-cc-pVDZ_double.dat index 23cf81c0..1acc8827 100644 --- a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_FCI_aug-cc-pVDZ_double.dat @@ -1,7 +1,7 @@ # Molecule : Ethylene # Comment : # code : -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/ethylene_FCI_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/ethylene_FCI_aug-cc-pVTZ.dat index 79ca0d50..8c41f958 100644 --- a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_FCI_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ethylene # Comment : # code : MRCC -# method : exFCI,aug-cc-pVTZ +# method : FCI,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_FCI_aug-cc-pVTZ_double.dat similarity index 95% rename from static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat rename to static/data/abs/ethylene_FCI_aug-cc-pVTZ_double.dat index 7bb1a8ca..de80d521 100644 --- a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_FCI_aug-cc-pVTZ_double.dat @@ -1,7 +1,7 @@ # Molecule : Ethylene # Comment : # code : -# method : exFCI,aug-cc-pVTZ +# method : FCI,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 diff --git a/static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_FCI_6-31+G(d)_double.dat similarity index 96% rename from static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat rename to static/data/abs/formaldehyde_FCI_6-31+G(d)_double.dat index 9429788d..dba8712d 100644 --- a/static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_FCI_6-31+G(d)_double.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : -# method : exFCI,6-31+G(d) +# method : FCI,6-31+G(d) # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_FCI_aug-cc-pVDZ.dat similarity index 98% rename from static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/formaldehyde_FCI_aug-cc-pVDZ.dat index e81c224d..c299a572 100644 --- a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_FCI_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : MRCC -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_FCI_aug-cc-pVDZ_double.dat similarity index 95% rename from static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat rename to static/data/abs/formaldehyde_FCI_aug-cc-pVDZ_double.dat index dcde73fc..ae46102a 100644 --- a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_FCI_aug-cc-pVDZ_double.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_FCI_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/formaldehyde_FCI_aug-cc-pVTZ.dat index 495ce3f6..b6cd0f78 100644 --- a/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_FCI_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : MRCC -# method : exFCI,aug-cc-pVTZ +# method : FCI,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_FCI_aug-cc-pVTZ_double.dat similarity index 95% rename from static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ_double.dat rename to static/data/abs/formaldehyde_FCI_aug-cc-pVTZ_double.dat index 5ff63eab..d8227834 100644 --- a/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_FCI_aug-cc-pVTZ_double.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : -# method : exFCI,aug-cc-pVTZ +# method : FCI,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 diff --git a/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/formamide_FCI_aug-cc-pVDZ.dat similarity index 97% rename from static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/formamide_FCI_aug-cc-pVDZ.dat index d93b2e31..7ee53382 100644 --- a/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_FCI_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Formamide # Comment : # code : MRCC -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat b/static/data/abs/formamide_FCI_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/formamide_FCI_aug-cc-pVTZ.dat index ffad8798..34021714 100644 --- a/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_FCI_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Formamide # Comment : # code : MRCC -# method : exFCI,aug-cc-pVTZ +# method : FCI,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/glyoxal_exFCI_6-31+G(d)_double.dat b/static/data/abs/glyoxal_FCI_6-31+G(d)_double.dat similarity index 96% rename from static/data/abs/glyoxal_exFCI_6-31+G(d)_double.dat rename to static/data/abs/glyoxal_FCI_6-31+G(d)_double.dat index c3b5551b..ae807053 100644 --- a/static/data/abs/glyoxal_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/glyoxal_FCI_6-31+G(d)_double.dat @@ -1,7 +1,7 @@ # Molecule : Glyoxal # Comment : # code : -# method : exFCI,6-31+G(d) +# method : FCI,6-31+G(d) # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 diff --git a/static/data/abs/glyoxal_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_FCI_aug-cc-pVDZ_double.dat similarity index 95% rename from static/data/abs/glyoxal_exFCI_aug-cc-pVDZ_double.dat rename to static/data/abs/glyoxal_FCI_aug-cc-pVDZ_double.dat index 98236199..36964470 100644 --- a/static/data/abs/glyoxal_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/glyoxal_FCI_aug-cc-pVDZ_double.dat @@ -1,7 +1,7 @@ # Molecule : Glyoxal # Comment : # code : -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 diff --git a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVDZ.dat similarity index 95% rename from static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/hydrogen_chloride_FCI_aug-cc-pVDZ.dat index 1e1bd44d..e3995843 100644 --- a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # Comment : # code : -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVQZ.dat similarity index 95% rename from static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat rename to static/data/abs/hydrogen_chloride_FCI_aug-cc-pVQZ.dat index 34db1666..183aa545 100644 --- a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # Comment : # code : -# method : exFCI,aug-cc-pVQZ +# method : FCI,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVTZ.dat similarity index 95% rename from static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/hydrogen_chloride_FCI_aug-cc-pVTZ.dat index eba3b521..d0175cb7 100644 --- a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # Comment : # code : -# method : exFCI,aug-cc-pVTZ +# method : FCI,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVDZ.dat similarity index 97% rename from static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVDZ.dat index ad0de647..fdae0c31 100644 --- a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : MRCC -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat rename to static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVQZ.dat index 68ba203d..ba0fff21 100644 --- a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : MRCC -# method : exFCI,aug-cc-pVQZ +# method : FCI,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVTZ.dat index a55b8be7..2bcda25e 100644 --- a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : MRCC -# method : exFCI,aug-cc-pVTZ +# method : FCI,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/ketene_FCI_aug-cc-pVDZ.dat similarity index 98% rename from static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/ketene_FCI_aug-cc-pVDZ.dat index fa00cba3..308a4c4a 100644 --- a/static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/ketene_FCI_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Ketene # Comment : # code : MRCC -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/ketene_FCI_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/ketene_FCI_aug-cc-pVTZ.dat index 253c7f4f..f16876ce 100644 --- a/static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_FCI_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ketene # Comment : # code : MRCC -# method : exFCI,aug-cc-pVTZ +# method : FCI,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat b/static/data/abs/methanimine_FCI_aug-cc-pVDZ.dat similarity index 96% rename from static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/methanimine_FCI_aug-cc-pVDZ.dat index 50f98f57..761a3d71 100644 --- a/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_FCI_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Methanimine # Comment : # code : MRCC -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat b/static/data/abs/methanimine_FCI_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/methanimine_FCI_aug-cc-pVTZ.dat index ea3e7453..59ab6840 100644 --- a/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_FCI_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Methanimine # Comment : # code : MRCC -# method : exFCI,aug-cc-pVTZ +# method : FCI,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/nitrosomethane_exFCI_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_FCI_6-31+G(d)_double.dat similarity index 96% rename from static/data/abs/nitrosomethane_exFCI_6-31+G(d)_double.dat rename to static/data/abs/nitrosomethane_FCI_6-31+G(d)_double.dat index c5c97b96..c0edce74 100644 --- a/static/data/abs/nitrosomethane_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/nitrosomethane_FCI_6-31+G(d)_double.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # Comment : # code : -# method : exFCI,6-31+G(d) +# method : FCI,6-31+G(d) # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_FCI_aug-cc-pVDZ.dat similarity index 97% rename from static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/nitrosomethane_FCI_aug-cc-pVDZ.dat index 4efebace..18cada9f 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_FCI_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # Comment : # code : MRCC -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_FCI_aug-cc-pVDZ_double.dat similarity index 95% rename from static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat rename to static/data/abs/nitrosomethane_FCI_aug-cc-pVDZ_double.dat index 4cfb34a9..21622ac2 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitrosomethane_FCI_aug-cc-pVDZ_double.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # Comment : # code : -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_FCI_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/nitrosomethane_FCI_aug-cc-pVTZ.dat index 2ee057da..1e9f439b 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_FCI_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # Comment : # code : MRCC -# method : exFCI,aug-cc-pVTZ +# method : FCI,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_FCI_aug-cc-pVTZ_double.dat similarity index 95% rename from static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat rename to static/data/abs/nitrosomethane_FCI_aug-cc-pVTZ_double.dat index 375dc737..35bb3d43 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitrosomethane_FCI_aug-cc-pVTZ_double.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # Comment : # code : -# method : exFCI,aug-cc-pVTZ +# method : FCI,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 diff --git a/static/data/abs/nitroxyl_exFCI_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_FCI_6-31+G(d)_double.dat similarity index 96% rename from static/data/abs/nitroxyl_exFCI_6-31+G(d)_double.dat rename to static/data/abs/nitroxyl_FCI_6-31+G(d)_double.dat index 1b8eafd8..c9046d0e 100644 --- a/static/data/abs/nitroxyl_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_FCI_6-31+G(d)_double.dat @@ -1,7 +1,7 @@ # Molecule : Nitroxyl # Comment : # code : -# method : exFCI,6-31+G(d) +# method : FCI,6-31+G(d) # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 diff --git a/static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_FCI_aug-cc-pVDZ_double.dat similarity index 95% rename from static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ_double.dat rename to static/data/abs/nitroxyl_FCI_aug-cc-pVDZ_double.dat index e2aae64a..146013a2 100644 --- a/static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_FCI_aug-cc-pVDZ_double.dat @@ -1,7 +1,7 @@ # Molecule : Nitroxyl # Comment : # code : -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 diff --git a/static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_FCI_aug-cc-pVQZ_double.dat similarity index 95% rename from static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ_double.dat rename to static/data/abs/nitroxyl_FCI_aug-cc-pVQZ_double.dat index c8503d86..f94fe51c 100644 --- a/static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitroxyl_FCI_aug-cc-pVQZ_double.dat @@ -1,7 +1,7 @@ # Molecule : Nitroxyl # Comment : # code : -# method : exFCI,aug-cc-pVQZ +# method : FCI,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 diff --git a/static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_FCI_aug-cc-pVTZ_double.dat similarity index 95% rename from static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ_double.dat rename to static/data/abs/nitroxyl_FCI_aug-cc-pVTZ_double.dat index 0d09275a..3dd9ed53 100644 --- a/static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitroxyl_FCI_aug-cc-pVTZ_double.dat @@ -1,7 +1,7 @@ # Molecule : Nitroxyl # Comment : # code : -# method : exFCI,aug-cc-pVTZ +# method : FCI,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 diff --git a/static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVDZ.dat b/static/data/abs/streptocyanine-c1_FCI_aug-cc-pVDZ.dat similarity index 96% rename from static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/streptocyanine-c1_FCI_aug-cc-pVDZ.dat index f7936bdd..cd58f538 100644 --- a/static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/streptocyanine-c1_FCI_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Streptocyanine-C1 # Comment : # code : -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_FCI_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/streptocyanine-c1_FCI_aug-cc-pVTZ.dat index 5cfae4df..b484bcd7 100644 --- a/static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_FCI_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Streptocyanine-C1 # Comment : # code : -# method : exFCI,aug-cc-pVTZ +# method : FCI,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_FCI_aug-cc-pVDZ.dat similarity index 97% rename from static/data/abs/thioformaldehyde_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/thioformaldehyde_FCI_aug-cc-pVDZ.dat index 88d29c4c..817427ea 100644 --- a/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/thioformaldehyde_FCI_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : MRCC -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_FCI_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/thioformaldehyde_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/thioformaldehyde_FCI_aug-cc-pVTZ.dat index 2dc9fd7a..04c61375 100644 --- a/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_FCI_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : MRCC -# method : exFCI,aug-cc-pVTZ +# method : FCI,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/water_exFCI_aug-cc-pVDZ.dat b/static/data/abs/water_FCI_aug-cc-pVDZ.dat similarity index 97% rename from static/data/abs/water_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/water_FCI_aug-cc-pVDZ.dat index dab79a6d..6967e617 100644 --- a/static/data/abs/water_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/water_FCI_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Water # Comment : # code : MRCC -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/water_exFCI_aug-cc-pVQZ.dat b/static/data/abs/water_FCI_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/water_exFCI_aug-cc-pVQZ.dat rename to static/data/abs/water_FCI_aug-cc-pVQZ.dat index 67a66104..057b27ce 100644 --- a/static/data/abs/water_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/water_FCI_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Water # Comment : # code : MRCC -# method : exFCI,aug-cc-pVQZ +# method : FCI,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/water_exFCI_aug-cc-pVTZ.dat b/static/data/abs/water_FCI_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/water_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/water_FCI_aug-cc-pVTZ.dat index 0bdb76da..9cac3b87 100644 --- a/static/data/abs/water_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/water_FCI_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Water # Comment : # code : MRCC -# method : exFCI,aug-cc-pVTZ +# method : FCI,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_FCI_aug-cc-pVDZ.dat similarity index 96% rename from static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat rename to static/data/fluo/acetylene_FCI_aug-cc-pVDZ.dat index 6980ab45..b3dc281f 100644 --- a/static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/acetylene_FCI_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetylene # Comment : # code : MRCC -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_FCI_aug-cc-pVTZ.dat similarity index 96% rename from static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat rename to static/data/fluo/acetylene_FCI_aug-cc-pVTZ.dat index 7c100143..195a07c7 100644 --- a/static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_FCI_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetylene # Comment : # code : MRCC -# method : exFCI,aug-cc-pVTZ +# method : FCI,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_FCI_aug-cc-pVDZ.dat similarity index 95% rename from static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat rename to static/data/fluo/diazomethane_FCI_aug-cc-pVDZ.dat index 2eaaaca0..7e626d4d 100644 --- a/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_FCI_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Diazomethane # Comment : # code : MRCC -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_FCI_aug-cc-pVTZ.dat similarity index 95% rename from static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat rename to static/data/fluo/diazomethane_FCI_aug-cc-pVTZ.dat index 9ac26e5d..29515939 100644 --- a/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_FCI_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Diazomethane # Comment : # code : MRCC -# method : exFCI,aug-cc-pVTZ +# method : FCI,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_FCI_aug-cc-pVDZ.dat similarity index 95% rename from static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat rename to static/data/fluo/formaldehyde_FCI_aug-cc-pVDZ.dat index afc8d672..94d7c339 100644 --- a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_FCI_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : MRCC -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_FCI_aug-cc-pVTZ.dat similarity index 95% rename from static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat rename to static/data/fluo/formaldehyde_FCI_aug-cc-pVTZ.dat index d4f1fce8..4077617d 100644 --- a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_FCI_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : MRCC -# method : exFCI,aug-cc-pVTZ +# method : FCI,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/ketene_FCI_aug-cc-pVDZ.dat similarity index 95% rename from static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat rename to static/data/fluo/ketene_FCI_aug-cc-pVDZ.dat index aba7b94b..2dbd2f48 100644 --- a/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_FCI_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Ketene # Comment : # code : MRCC -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/ketene_FCI_aug-cc-pVTZ.dat similarity index 95% rename from static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat rename to static/data/fluo/ketene_FCI_aug-cc-pVTZ.dat index 519126f0..d16de9c2 100644 --- a/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_FCI_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ketene # Comment : # code : MRCC -# method : exFCI,aug-cc-pVTZ +# method : FCI,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_FCI_aug-cc-pVDZ.dat similarity index 95% rename from static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat rename to static/data/fluo/nitrosomethane_FCI_aug-cc-pVDZ.dat index 678e3c5e..6a26ab77 100644 --- a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_FCI_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # Comment : # code : MRCC -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_FCI_aug-cc-pVTZ.dat similarity index 95% rename from static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat rename to static/data/fluo/nitrosomethane_FCI_aug-cc-pVTZ.dat index cf686265..7555f5a0 100644 --- a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_FCI_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # Comment : # code : MRCC -# method : exFCI,aug-cc-pVTZ +# method : FCI,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_FCI_aug-cc-pVDZ.dat similarity index 95% rename from static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat rename to static/data/fluo/thioformaldehyde_FCI_aug-cc-pVDZ.dat index 6a1f8782..90a2d6c0 100644 --- a/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/thioformaldehyde_FCI_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : MRCC -# method : exFCI,aug-cc-pVDZ +# method : FCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_FCI_aug-cc-pVTZ.dat similarity index 95% rename from static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat rename to static/data/fluo/thioformaldehyde_FCI_aug-cc-pVTZ.dat index 065755c7..f38e504f 100644 --- a/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_FCI_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : MRCC -# method : exFCI,aug-cc-pVTZ +# method : FCI,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406