From f7c410a5f4a8a1eca3e4ca61573769c961a6b581 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Mon, 9 Nov 2020 16:40:05 +0100 Subject: [PATCH] Fix CCSDT-3 and EOM-MP2 for QUEST#5 --- docs/examples/fromXLSToLaTeX.tex | 2 +- ...aug-cc-pVTZ.dat => aza-naphthalene_CCSDT-3_aug-cc-pVTZ.dat} | 2 +- ...aug-cc-pVTZ.dat => aza-naphthalene_EOM-MP2_aug-cc-pVTZ.dat} | 2 +- ...-3_aug-cc-pVTZ.dat => benzoquinone_CCSDT-3_aug-cc-pVTZ.dat} | 2 +- ...2)_aug-cc-pVTZ.dat => benzoquinone_EOM-MP2_aug-cc-pVTZ.dat} | 2 +- ...-pVTZ.dat => cyclopentadienethione_CCSDT-3_aug-cc-pVTZ.dat} | 2 +- ...-pVTZ.dat => cyclopentadienethione_EOM-MP2_aug-cc-pVTZ.dat} | 2 +- ...g-cc-pVTZ.dat => cyclopentadienone_CCSDT-3_aug-cc-pVTZ.dat} | 2 +- ...g-cc-pVTZ.dat => cyclopentadienone_EOM-MP2_aug-cc-pVTZ.dat} | 2 +- ...SDT-3_aug-cc-pVTZ.dat => diazirine_CCSDT-3_aug-cc-pVTZ.dat} | 2 +- ...SD(2)_aug-cc-pVTZ.dat => diazirine_EOM-MP2_aug-cc-pVTZ.dat} | 2 +- ...DT-3_aug-cc-pVTZ.dat => hexatriene_CCSDT-3_aug-cc-pVTZ.dat} | 2 +- ...D(2)_aug-cc-pVTZ.dat => hexatriene_EOM-MP2_aug-cc-pVTZ.dat} | 2 +- ...SDT-3_aug-cc-pVTZ.dat => maleimide_CCSDT-3_aug-cc-pVTZ.dat} | 2 +- ...SD(2)_aug-cc-pVTZ.dat => maleimide_EOM-MP2_aug-cc-pVTZ.dat} | 2 +- ...T-3_aug-cc-pVTZ.dat => naphthalene_CCSDT-3_aug-cc-pVTZ.dat} | 2 +- ...(2)_aug-cc-pVTZ.dat => naphthalene_EOM-MP2_aug-cc-pVTZ.dat} | 2 +- ...CSDT-3_aug-cc-pVTZ.dat => nitroxyl_CCSDT-3_aug-cc-pVTZ.dat} | 2 +- ...CSD(2)_aug-cc-pVTZ.dat => nitroxyl_EOM-MP2_aug-cc-pVTZ.dat} | 2 +- ...-3_aug-cc-pVTZ.dat => octatetraene_CCSDT-3_aug-cc-pVTZ.dat} | 2 +- ...2)_aug-cc-pVTZ.dat => octatetraene_EOM-MP2_aug-cc-pVTZ.dat} | 2 +- ...g-cc-pVTZ.dat => streptocyanine-c3_CCSDT-3_aug-cc-pVTZ.dat} | 2 +- ...g-cc-pVTZ.dat => streptocyanine-c3_EOM-MP2_aug-cc-pVTZ.dat} | 2 +- ...g-cc-pVTZ.dat => streptocyanine-c5_CCSDT-3_aug-cc-pVTZ.dat} | 2 +- ...g-cc-pVTZ.dat => streptocyanine-c5_EOM-MP2_aug-cc-pVTZ.dat} | 2 +- ...-3_aug-cc-pVTZ.dat => thioacrolein_CCSDT-3_aug-cc-pVTZ.dat} | 3 +-- ...2)_aug-cc-pVTZ.dat => thioacrolein_EOM-MP2_aug-cc-pVTZ.dat} | 3 +-- 27 files changed, 27 insertions(+), 29 deletions(-) rename static/data/abs/{aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat => aza-naphthalene_CCSDT-3_aug-cc-pVTZ.dat} (98%) rename static/data/abs/{aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat => aza-naphthalene_EOM-MP2_aug-cc-pVTZ.dat} (98%) rename static/data/abs/{benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat => benzoquinone_CCSDT-3_aug-cc-pVTZ.dat} (98%) rename static/data/abs/{benzoquinone_CCSD(2)_aug-cc-pVTZ.dat => benzoquinone_EOM-MP2_aug-cc-pVTZ.dat} (98%) rename static/data/abs/{cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat => cyclopentadienethione_CCSDT-3_aug-cc-pVTZ.dat} (96%) rename static/data/abs/{cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat => cyclopentadienethione_EOM-MP2_aug-cc-pVTZ.dat} (97%) rename static/data/abs/{cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat => cyclopentadienone_CCSDT-3_aug-cc-pVTZ.dat} (96%) rename static/data/abs/{cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat => cyclopentadienone_EOM-MP2_aug-cc-pVTZ.dat} (97%) rename static/data/abs/{diazirine_CCCSDT-3_aug-cc-pVTZ.dat => diazirine_CCSDT-3_aug-cc-pVTZ.dat} (97%) rename static/data/abs/{diazirine_CCSD(2)_aug-cc-pVTZ.dat => diazirine_EOM-MP2_aug-cc-pVTZ.dat} (98%) rename static/data/abs/{hexatriene_CCCSDT-3_aug-cc-pVTZ.dat => hexatriene_CCSDT-3_aug-cc-pVTZ.dat} (97%) rename static/data/abs/{hexatriene_CCSD(2)_aug-cc-pVTZ.dat => hexatriene_EOM-MP2_aug-cc-pVTZ.dat} (97%) rename static/data/abs/{maleimide_CCCSDT-3_aug-cc-pVTZ.dat => maleimide_CCSDT-3_aug-cc-pVTZ.dat} (97%) rename static/data/abs/{maleimide_CCSD(2)_aug-cc-pVTZ.dat => maleimide_EOM-MP2_aug-cc-pVTZ.dat} (98%) rename static/data/abs/{naphthalene_CCCSDT-3_aug-cc-pVTZ.dat => naphthalene_CCSDT-3_aug-cc-pVTZ.dat} (98%) rename static/data/abs/{naphthalene_CCSD(2)_aug-cc-pVTZ.dat => naphthalene_EOM-MP2_aug-cc-pVTZ.dat} (99%) rename static/data/abs/{nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat => nitroxyl_CCSDT-3_aug-cc-pVTZ.dat} (96%) rename static/data/abs/{nitroxyl_CCSD(2)_aug-cc-pVTZ.dat => nitroxyl_EOM-MP2_aug-cc-pVTZ.dat} (97%) rename static/data/abs/{octatetraene_CCCSDT-3_aug-cc-pVTZ.dat => octatetraene_CCSDT-3_aug-cc-pVTZ.dat} (96%) rename static/data/abs/{octatetraene_CCSD(2)_aug-cc-pVTZ.dat => octatetraene_EOM-MP2_aug-cc-pVTZ.dat} (97%) rename static/data/abs/{streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat => streptocyanine-c3_CCSDT-3_aug-cc-pVTZ.dat} (95%) rename static/data/abs/{streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat => streptocyanine-c3_EOM-MP2_aug-cc-pVTZ.dat} (96%) rename static/data/abs/{streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat => streptocyanine-c5_CCSDT-3_aug-cc-pVTZ.dat} (95%) rename static/data/abs/{streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat => streptocyanine-c5_EOM-MP2_aug-cc-pVTZ.dat} (96%) rename static/data/abs/{thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat => thioacrolein_CCSDT-3_aug-cc-pVTZ.dat} (91%) rename static/data/abs/{thioacrolein_CCSD(2)_aug-cc-pVTZ.dat => thioacrolein_EOM-MP2_aug-cc-pVTZ.dat} (92%) diff --git a/docs/examples/fromXLSToLaTeX.tex b/docs/examples/fromXLSToLaTeX.tex index e187ab49..73751e26 100644 --- a/docs/examples/fromXLSToLaTeX.tex +++ b/docs/examples/fromXLSToLaTeX.tex @@ -10,7 +10,7 @@ \end{dfbOptions} \begin{tabular} - & Molecule & Size & Group & State & S/T & V/R & Type & $\%T_1$ [CC3] & $f$ [CC3] & TBE & Method & Safe ? & & CIS(D) & CC2 & CCSD(2) & STEOM-CCSD & CCSD & CCSDR(3) & CCCSDT-3 & CC3 & SOS-ADC(2) [TM] & SOS-CC2 & SCS-CC2 & SOS-ADC(2) [Q-Chem] & ADC(2) & ADC(3) & ADC(2.5) \\ + & Molecule & Size & Group & State & S/T & V/R & Type & $\%T_1$ [CC3] & $f$ [CC3] & TBE & Method & Safe ? & & CIS(D) & CC2 & EOM-MP2 & STEOM-CCSD & CCSD & CCSDR(3) & CCSDT-3 & CC3 & SOS-ADC(2) [TM] & SOS-CC2 & SCS-CC2 & SOS-ADC(2) [Q-Chem] & ADC(2) & ADC(3) & ADC(2.5) \\ 1 & Aza-naphthalene & 10 & 710 & $^1B_{3g}$ & 1 & V & npi & 88.5 & & 3.14 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.36 & 3.00 & 3.76 & & 3.41 & 3.24 & 3.21 & 3.11 & 3.55 & 3.52 & 3.35 & 3.31 & 3.05 & 3.24 & 3.15 \\ 2 & & 10 & 710 & $^1B_{2u}$ & 1 & V & ppi & 86.5 & 0.190 & 4.28 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.46 & 4.38 & 4.96 & & 4.45 & 4.38 & 4.32 & 4.28 & 4.33 & 4.32 & 4.34 & 4.09 & 4.41 & 4.08 & 4.25 \\ 3 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & 88.5 & & 4.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.61 & 4.35 & 4.83 & & 4.55 & 4.44 & 4.41 & 4.34 & 4.67 & 4.65 & 4.55 & 4.44 & 4.36 & 4.35 & 4.36 \\ diff --git a/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSDT-3_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat rename to static/data/abs/aza-naphthalene_CCSDT-3_aug-cc-pVTZ.dat index 3a6b0624..0d8b87dc 100644 --- a/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCSDT-3_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Aza-naphthalene # Comment : # code : -# method : CCCSDT-3,aug-cc-pVTZ +# method : CCSDT-3,aug-cc-pVTZ # geom : CC3/cc-pVTZ # set : QUEST#5,0 diff --git a/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_EOM-MP2_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/aza-naphthalene_EOM-MP2_aug-cc-pVTZ.dat index d3aca5a4..ccf83770 100644 --- a/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Aza-naphthalene # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3/cc-pVTZ # set : QUEST#5,0 diff --git a/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCSDT-3_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat rename to static/data/abs/benzoquinone_CCSDT-3_aug-cc-pVTZ.dat index 6e19421e..139756b6 100644 --- a/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCSDT-3_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Benzoquinone # Comment : # code : -# method : CCCSDT-3,aug-cc-pVTZ +# method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 diff --git a/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_EOM-MP2_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/benzoquinone_EOM-MP2_aug-cc-pVTZ.dat index 56e93f6d..464a7789 100644 --- a/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Benzoquinone # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 diff --git a/static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CCSDT-3_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat rename to static/data/abs/cyclopentadienethione_CCSDT-3_aug-cc-pVTZ.dat index d66f0e7d..e16e0d19 100644 --- a/static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CCSDT-3_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopentadienethione # Comment : # code : -# method : CCCSDT-3,aug-cc-pVTZ +# method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 diff --git a/static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_EOM-MP2_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/cyclopentadienethione_EOM-MP2_aug-cc-pVTZ.dat index 9598afe9..b243deb5 100644 --- a/static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopentadienethione # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 diff --git a/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCSDT-3_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat rename to static/data/abs/cyclopentadienone_CCSDT-3_aug-cc-pVTZ.dat index 1dcb1272..68f2dca0 100644 --- a/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CCSDT-3_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopentadienone # Comment : # code : -# method : CCCSDT-3,aug-cc-pVTZ +# method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 diff --git a/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_EOM-MP2_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/cyclopentadienone_EOM-MP2_aug-cc-pVTZ.dat index 0d5fdf83..b67f2d8f 100644 --- a/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopentadienone # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 diff --git a/static/data/abs/diazirine_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CCSDT-3_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/diazirine_CCCSDT-3_aug-cc-pVTZ.dat rename to static/data/abs/diazirine_CCSDT-3_aug-cc-pVTZ.dat index cb3e4d9b..d3b318cb 100644 --- a/static/data/abs/diazirine_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_CCSDT-3_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Diazirine # Comment : # code : -# method : CCCSDT-3,aug-cc-pVTZ +# method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 diff --git a/static/data/abs/diazirine_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/diazirine_EOM-MP2_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/diazirine_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/diazirine_EOM-MP2_aug-cc-pVTZ.dat index 8c52758f..082a2e4f 100644 --- a/static/data/abs/diazirine_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Diazirine # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 diff --git a/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSDT-3_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat rename to static/data/abs/hexatriene_CCSDT-3_aug-cc-pVTZ.dat index 563024d3..0cd29572 100644 --- a/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCSDT-3_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Hexatriene # Comment : # code : -# method : CCCSDT-3,aug-cc-pVTZ +# method : CCSDT-3,aug-cc-pVTZ # geom : CCSD(T),aug-cc-pVTZ # set : QUEST#5,0 diff --git a/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_EOM-MP2_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/hexatriene_EOM-MP2_aug-cc-pVTZ.dat index d2a724bd..19f3c65a 100644 --- a/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Hexatriene # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CCSD(T),aug-cc-pVTZ # set : QUEST#5,0 diff --git a/static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CCSDT-3_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat rename to static/data/abs/maleimide_CCSDT-3_aug-cc-pVTZ.dat index 4aeb35fe..5f11d83d 100644 --- a/static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CCSDT-3_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Maleimide # Comment : # code : -# method : CCCSDT-3,aug-cc-pVTZ +# method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 diff --git a/static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_EOM-MP2_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/maleimide_EOM-MP2_aug-cc-pVTZ.dat index 938897d6..141fa1ca 100644 --- a/static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Maleimide # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 diff --git a/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSDT-3_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat rename to static/data/abs/naphthalene_CCSDT-3_aug-cc-pVTZ.dat index 489815db..8dea7651 100644 --- a/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSDT-3_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Naphthalene # Comment : # code : -# method : CCCSDT-3,aug-cc-pVTZ +# method : CCSDT-3,aug-cc-pVTZ # geom : CC3/cc-pVTZ # set : QUEST#5,0 diff --git a/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_EOM-MP2_aug-cc-pVTZ.dat similarity index 99% rename from static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/naphthalene_EOM-MP2_aug-cc-pVTZ.dat index 99703fb8..ce36e7bc 100644 --- a/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Naphthalene # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3/cc-pVTZ # set : QUEST#5,0 diff --git a/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSDT-3_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat rename to static/data/abs/nitroxyl_CCSDT-3_aug-cc-pVTZ.dat index b5b5bd05..d3ae215d 100644 --- a/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCSDT-3_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Nitroxyl # Comment : # code : -# method : CCCSDT-3,aug-cc-pVTZ +# method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 diff --git a/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_EOM-MP2_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/nitroxyl_EOM-MP2_aug-cc-pVTZ.dat index b553bd0d..ce38addc 100644 --- a/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Nitroxyl # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 diff --git a/static/data/abs/octatetraene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CCSDT-3_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/octatetraene_CCCSDT-3_aug-cc-pVTZ.dat rename to static/data/abs/octatetraene_CCSDT-3_aug-cc-pVTZ.dat index 5b283aa3..b7b90e7c 100644 --- a/static/data/abs/octatetraene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_CCSDT-3_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Octatetraene # Comment : # code : -# method : CCCSDT-3,aug-cc-pVTZ +# method : CCSDT-3,aug-cc-pVTZ # geom : CC3,cc-pVTZ # set : QUEST#5,0 diff --git a/static/data/abs/octatetraene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_EOM-MP2_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/octatetraene_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/octatetraene_EOM-MP2_aug-cc-pVTZ.dat index db444241..3d64a34a 100644 --- a/static/data/abs/octatetraene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Octatetraene # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,cc-pVTZ # set : QUEST#5,0 diff --git a/static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CCSDT-3_aug-cc-pVTZ.dat similarity index 95% rename from static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat rename to static/data/abs/streptocyanine-c3_CCSDT-3_aug-cc-pVTZ.dat index 711a9207..40f5169b 100644 --- a/static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CCSDT-3_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Streptocyanine-C3 # Comment : # code : -# method : CCCSDT-3,aug-cc-pVTZ +# method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 diff --git a/static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_EOM-MP2_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/streptocyanine-c3_EOM-MP2_aug-cc-pVTZ.dat index 6f619f69..fee90dbc 100644 --- a/static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Streptocyanine-C3 # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 diff --git a/static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CCSDT-3_aug-cc-pVTZ.dat similarity index 95% rename from static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat rename to static/data/abs/streptocyanine-c5_CCSDT-3_aug-cc-pVTZ.dat index 6406b7cd..1157338c 100644 --- a/static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CCSDT-3_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Streptocyanine-C5 # Comment : # code : -# method : CCCSDT-3,aug-cc-pVTZ +# method : CCSDT-3,aug-cc-pVTZ # geom : CC3/cc-pVTZ # set : QUEST#5,0 diff --git a/static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_EOM-MP2_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/streptocyanine-c5_EOM-MP2_aug-cc-pVTZ.dat index 09190f7c..33c5310f 100644 --- a/static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Streptocyanine-C5 # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3/cc-pVTZ # set : QUEST#5,0 diff --git a/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCSDT-3_aug-cc-pVTZ.dat similarity index 91% rename from static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat rename to static/data/abs/thioacrolein_CCSDT-3_aug-cc-pVTZ.dat index ddfd10e5..d7d52e35 100644 --- a/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCSDT-3_aug-cc-pVTZ.dat @@ -1,8 +1,7 @@ # Molecule : Thioacrolein # Comment : # code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ +# method : CCSDT-3,aug-cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_EOM-MP2_aug-cc-pVTZ.dat similarity index 92% rename from static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/thioacrolein_EOM-MP2_aug-cc-pVTZ.dat index 40e3aca9..0f99d573 100644 --- a/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_EOM-MP2_aug-cc-pVTZ.dat @@ -1,8 +1,7 @@ # Molecule : Thioacrolein # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe