From 1e6248812c91852276176c3b400cf9f50aa89753 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 7 Jan 2020 14:47:57 +0100 Subject: [PATCH] Fix Full FC in basis --- ...c-pVDZ(FC).dat => ammonia_CC3(FC)_aug-cc-pVDZ.dat} | 2 +- ...c-pVQZ(FC).dat => ammonia_CC3(FC)_aug-cc-pVQZ.dat} | 2 +- ...c-pVTZ(FC).dat => ammonia_CC3(FC)_aug-cc-pVTZ.dat} | 2 +- ...pVQZ(FC).dat => ammonia_CC3(FC)_d-aug-cc-pVQZ.dat} | 2 +- ...pVTZ(FC).dat => ammonia_CC3(FC)_d-aug-cc-pVTZ.dat} | 2 +- ...pVQZ(FC).dat => ammonia_CC3(FC)_t-aug-cc-pVQZ.dat} | 2 +- ...5Z(Full).dat => ammonia_CC3(Full)_aug-cc-pV5Z.dat} | 2 +- ...QZ(Full).dat => ammonia_CC3(Full)_aug-cc-pVQZ.dat} | 2 +- ...(Full).dat => ammonia_CC3(Full)_d-aug-cc-pV5Z.dat} | 2 +- ...(Full).dat => ammonia_CC3(Full)_d-aug-cc-pVQZ.dat} | 2 +- ...(Full).dat => ammonia_CC3(Full)_t-aug-cc-pVQZ.dat} | 2 +- ....dat => hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat} | 2 +- ....dat => hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat} | 2 +- ....dat => hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat} | 2 +- ...at => hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat} | 2 +- ...at => hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat} | 2 +- ...at => hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat} | 2 +- ...at => hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat} | 2 +- ...at => hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat} | 2 +- ... => hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat} | 2 +- ... => hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat} | 2 +- .../abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat | 11 +++++++++++ .../abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ(Full).dat | 11 ----------- ...).dat => hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat} | 2 +- ...).dat => hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat} | 2 +- ...).dat => hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat} | 2 +- ...dat => hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat} | 2 +- ...dat => hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat} | 2 +- ...dat => hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat} | 2 +- ...dat => hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat} | 2 +- ...dat => hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat} | 2 +- ...t => hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat} | 2 +- ...t => hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat} | 2 +- ...t => hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat} | 2 +- ...-cc-pVDZ(FC).dat => water_CC3(FC)_aug-cc-pVDZ.dat} | 2 +- ...-cc-pVQZ(FC).dat => water_CC3(FC)_aug-cc-pVQZ.dat} | 2 +- ...-cc-pVTZ(FC).dat => water_CC3(FC)_aug-cc-pVTZ.dat} | 2 +- ...c-pVQZ(FC).dat => water_CC3(FC)_d-aug-cc-pVQZ.dat} | 2 +- ...c-pVTZ(FC).dat => water_CC3(FC)_d-aug-cc-pVTZ.dat} | 2 +- ...c-pVQZ(FC).dat => water_CC3(FC)_t-aug-cc-pVQZ.dat} | 2 +- ...pV5Z(Full).dat => water_CC3(Full)_aug-cc-pV5Z.dat} | 2 +- ...pVQZ(Full).dat => water_CC3(Full)_aug-cc-pVQZ.dat} | 2 +- ...5Z(Full).dat => water_CC3(Full)_d-aug-cc-pV5Z.dat} | 2 +- ...QZ(Full).dat => water_CC3(Full)_d-aug-cc-pVQZ.dat} | 2 +- ...QZ(Full).dat => water_CC3(Full)_t-aug-cc-pVQZ.dat} | 2 +- 45 files changed, 54 insertions(+), 54 deletions(-) rename static/data/abs/{ammonia_CC3_aug-cc-pVDZ(FC).dat => ammonia_CC3(FC)_aug-cc-pVDZ.dat} (97%) rename static/data/abs/{ammonia_CC3_aug-cc-pVQZ(FC).dat => ammonia_CC3(FC)_aug-cc-pVQZ.dat} (97%) rename static/data/abs/{ammonia_CC3_aug-cc-pVTZ(FC).dat => ammonia_CC3(FC)_aug-cc-pVTZ.dat} (97%) rename static/data/abs/{ammonia_CC3_d-aug-cc-pVQZ(FC).dat => ammonia_CC3(FC)_d-aug-cc-pVQZ.dat} (97%) rename static/data/abs/{ammonia_CC3_d-aug-cc-pVTZ(FC).dat => ammonia_CC3(FC)_d-aug-cc-pVTZ.dat} (97%) rename static/data/abs/{ammonia_CC3_t-aug-cc-pVQZ(FC).dat => ammonia_CC3(FC)_t-aug-cc-pVQZ.dat} (97%) rename static/data/abs/{ammonia_CC3_aug-cc-pV5Z(Full).dat => ammonia_CC3(Full)_aug-cc-pV5Z.dat} (97%) rename static/data/abs/{ammonia_CC3_aug-cc-pVQZ(Full).dat => ammonia_CC3(Full)_aug-cc-pVQZ.dat} (97%) rename static/data/abs/{ammonia_CC3_d-aug-cc-pV5Z(Full).dat => ammonia_CC3(Full)_d-aug-cc-pV5Z.dat} (97%) rename static/data/abs/{ammonia_CC3_d-aug-cc-pVQZ(Full).dat => ammonia_CC3(Full)_d-aug-cc-pVQZ.dat} (97%) rename static/data/abs/{ammonia_CC3_t-aug-cc-pVQZ(Full).dat => ammonia_CC3(Full)_t-aug-cc-pVQZ.dat} (97%) rename static/data/abs/{hydrogen_chloride_CC3_aug-cc-pVDZ(FC).dat => hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat} (95%) rename static/data/abs/{hydrogen_chloride_CC3_aug-cc-pVQZ(FC).dat => hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat} (95%) rename static/data/abs/{hydrogen_chloride_CC3_aug-cc-pVTZ(FC).dat => hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat} (95%) rename static/data/abs/{hydrogen_chloride_CC3_d-aug-cc-pVQZ(FC).dat => hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat} (95%) rename static/data/abs/{hydrogen_chloride_CC3_d-aug-cc-pVTZ(FC).dat => hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat} (95%) rename static/data/abs/{hydrogen_chloride_CC3_t-aug-cc-pVQZ(FC).dat => hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat} (95%) rename static/data/abs/{hydrogen_chloride_CC3_aug-cc-pVQZ(Full).dat => hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat} (95%) rename static/data/abs/{hydrogen_chloride_CC3_aug-cc-pV5Z(Full).dat => hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat} (95%) rename static/data/abs/{hydrogen_chloride_CC3_d-aug-cc-pV5Z(Full).dat => hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat} (94%) rename static/data/abs/{hydrogen_chloride_CC3_d-aug-cc-pVQZ(Full).dat => hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat} (94%) create mode 100644 static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat delete mode 100644 static/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ(Full).dat rename static/data/abs/{hydrogen_sulfide_CC3_aug-cc-pVDZ(FC).dat => hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat} (97%) rename static/data/abs/{hydrogen_sulfide_CC3_aug-cc-pVQZ(FC).dat => hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat} (97%) rename static/data/abs/{hydrogen_sulfide_CC3_aug-cc-pVTZ(FC).dat => hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat} (97%) rename static/data/abs/{hydrogen_sulfide_CC3_d-aug-cc-pVQZ(FC).dat => hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat} (96%) rename static/data/abs/{hydrogen_sulfide_CC3_d-aug-cc-pVTZ(FC).dat => hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat} (96%) rename static/data/abs/{hydrogen_sulfide_CC3_t-aug-cc-pVQZ(FC).dat => hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat} (96%) rename static/data/abs/{hydrogen_sulfide_CC3_aug-cc-pV5Z(Full).dat => hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat} (96%) rename static/data/abs/{hydrogen_sulfide_CC3_aug-cc-pVQZ(Full).dat => hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat} (96%) rename static/data/abs/{hydrogen_sulfide_CC3_d-aug-cc-pV5Z(Full).dat => hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat} (96%) rename static/data/abs/{hydrogen_sulfide_CC3_d-aug-cc-pVQZ(Full).dat => hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat} (96%) rename static/data/abs/{hydrogen_sulfide_CC3_t-aug-cc-pVQZ(Full).dat => hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat} (96%) rename static/data/abs/{water_CC3_aug-cc-pVDZ(FC).dat => water_CC3(FC)_aug-cc-pVDZ.dat} (97%) rename static/data/abs/{water_CC3_aug-cc-pVQZ(FC).dat => water_CC3(FC)_aug-cc-pVQZ.dat} (97%) rename static/data/abs/{water_CC3_aug-cc-pVTZ(FC).dat => water_CC3(FC)_aug-cc-pVTZ.dat} (97%) rename static/data/abs/{water_CC3_d-aug-cc-pVQZ(FC).dat => water_CC3(FC)_d-aug-cc-pVQZ.dat} (97%) rename static/data/abs/{water_CC3_d-aug-cc-pVTZ(FC).dat => water_CC3(FC)_d-aug-cc-pVTZ.dat} (97%) rename static/data/abs/{water_CC3_t-aug-cc-pVQZ(FC).dat => water_CC3(FC)_t-aug-cc-pVQZ.dat} (97%) rename static/data/abs/{water_CC3_aug-cc-pV5Z(Full).dat => water_CC3(Full)_aug-cc-pV5Z.dat} (97%) rename static/data/abs/{water_CC3_aug-cc-pVQZ(Full).dat => water_CC3(Full)_aug-cc-pVQZ.dat} (97%) rename static/data/abs/{water_CC3_d-aug-cc-pV5Z(Full).dat => water_CC3(Full)_d-aug-cc-pV5Z.dat} (97%) rename static/data/abs/{water_CC3_d-aug-cc-pVQZ(Full).dat => water_CC3(Full)_d-aug-cc-pVQZ.dat} (97%) rename static/data/abs/{water_CC3_t-aug-cc-pVQZ(Full).dat => water_CC3(Full)_t-aug-cc-pVQZ.dat} (97%) diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVDZ(FC).dat b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat similarity index 97% rename from static/data/abs/ammonia_CC3_aug-cc-pVDZ(FC).dat rename to static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat index 537b8cf3..81fbe813 100644 --- a/static/data/abs/ammonia_CC3_aug-cc-pVDZ(FC).dat +++ b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Ammonia # Comment : # code : -# method : CC3,aug-cc-pVDZ(FC) +# method : CC3(FC),aug-cc-pVDZ # geom : # DOI : diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVQZ(FC).dat b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/ammonia_CC3_aug-cc-pVQZ(FC).dat rename to static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat index 6ed563be..fe3ccd9d 100644 --- a/static/data/abs/ammonia_CC3_aug-cc-pVQZ(FC).dat +++ b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Ammonia # Comment : # code : -# method : CC3,aug-cc-pVQZ(FC) +# method : CC3(FC),aug-cc-pVQZ # geom : # DOI : diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVTZ(FC).dat b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/ammonia_CC3_aug-cc-pVTZ(FC).dat rename to static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat index d2780eea..8b561070 100644 --- a/static/data/abs/ammonia_CC3_aug-cc-pVTZ(FC).dat +++ b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ammonia # Comment : # code : -# method : CC3,aug-cc-pVTZ(FC) +# method : CC3(FC),aug-cc-pVTZ # geom : # DOI : diff --git a/static/data/abs/ammonia_CC3_d-aug-cc-pVQZ(FC).dat b/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/ammonia_CC3_d-aug-cc-pVQZ(FC).dat rename to static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat index dfd34b26..a0c30c5f 100644 --- a/static/data/abs/ammonia_CC3_d-aug-cc-pVQZ(FC).dat +++ b/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Ammonia # Comment : # code : -# method : CC3,d-aug-cc-pVQZ(FC) +# method : CC3(FC),d-aug-cc-pVQZ # geom : # DOI : diff --git a/static/data/abs/ammonia_CC3_d-aug-cc-pVTZ(FC).dat b/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/ammonia_CC3_d-aug-cc-pVTZ(FC).dat rename to static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat index 5a6c6608..bd967107 100644 --- a/static/data/abs/ammonia_CC3_d-aug-cc-pVTZ(FC).dat +++ b/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ammonia # Comment : # code : -# method : CC3,d-aug-cc-pVTZ(FC) +# method : CC3(FC),d-aug-cc-pVTZ # geom : # DOI : diff --git a/static/data/abs/ammonia_CC3_t-aug-cc-pVQZ(FC).dat b/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/ammonia_CC3_t-aug-cc-pVQZ(FC).dat rename to static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat index 21d1fd94..275daf2a 100644 --- a/static/data/abs/ammonia_CC3_t-aug-cc-pVQZ(FC).dat +++ b/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Ammonia # Comment : # code : -# method : CC3,t-aug-cc-pVQZ(FC) +# method : CC3(FC),t-aug-cc-pVQZ # geom : # DOI : diff --git a/static/data/abs/ammonia_CC3_aug-cc-pV5Z(Full).dat b/static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat similarity index 97% rename from static/data/abs/ammonia_CC3_aug-cc-pV5Z(Full).dat rename to static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat index 1e5211cd..74c6f5ec 100644 --- a/static/data/abs/ammonia_CC3_aug-cc-pV5Z(Full).dat +++ b/static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : Ammonia # Comment : # code : -# method : CC3,aug-cc-pV5Z(Full) +# method : CC3(Full),aug-cc-pV5Z # geom : # DOI : diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVQZ(Full).dat b/static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/ammonia_CC3_aug-cc-pVQZ(Full).dat rename to static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat index 952f5adf..d89ec944 100644 --- a/static/data/abs/ammonia_CC3_aug-cc-pVQZ(Full).dat +++ b/static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Ammonia # Comment : # code : -# method : CC3,aug-cc-pVQZ(Full) +# method : CC3(Full),aug-cc-pVQZ # geom : # DOI : diff --git a/static/data/abs/ammonia_CC3_d-aug-cc-pV5Z(Full).dat b/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat similarity index 97% rename from static/data/abs/ammonia_CC3_d-aug-cc-pV5Z(Full).dat rename to static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat index 6d498b6c..006a16d0 100644 --- a/static/data/abs/ammonia_CC3_d-aug-cc-pV5Z(Full).dat +++ b/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : Ammonia # Comment : # code : -# method : CC3,d-aug-cc-pV5Z(Full) +# method : CC3(Full),d-aug-cc-pV5Z # geom : # DOI : diff --git a/static/data/abs/ammonia_CC3_d-aug-cc-pVQZ(Full).dat b/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/ammonia_CC3_d-aug-cc-pVQZ(Full).dat rename to static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat index c88d3505..4dc63b47 100644 --- a/static/data/abs/ammonia_CC3_d-aug-cc-pVQZ(Full).dat +++ b/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Ammonia # Comment : # code : -# method : CC3,d-aug-cc-pVQZ(Full) +# method : CC3(Full),d-aug-cc-pVQZ # geom : # DOI : diff --git a/static/data/abs/ammonia_CC3_t-aug-cc-pVQZ(Full).dat b/static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/ammonia_CC3_t-aug-cc-pVQZ(Full).dat rename to static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat index e2248127..c7e57af3 100644 --- a/static/data/abs/ammonia_CC3_t-aug-cc-pVQZ(Full).dat +++ b/static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Ammonia # Comment : # code : -# method : CC3,t-aug-cc-pVQZ(Full) +# method : CC3(Full),t-aug-cc-pVQZ # geom : # DOI : diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ(FC).dat b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat similarity index 95% rename from static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ(FC).dat rename to static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat index 7cbc76ec..0461cec2 100644 --- a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ(FC).dat +++ b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # Comment : # code : -# method : CC3,aug-cc-pVDZ(FC) +# method : CC3(FC),aug-cc-pVDZ # geom : # DOI : diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ(FC).dat b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat similarity index 95% rename from static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ(FC).dat rename to static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat index 9e69e9b9..d3f80689 100644 --- a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ(FC).dat +++ b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # Comment : # code : -# method : CC3,aug-cc-pVQZ(FC) +# method : CC3(FC),aug-cc-pVQZ # geom : # DOI : diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ(FC).dat b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat similarity index 95% rename from static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ(FC).dat rename to static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat index aa5cfe29..75459a0c 100644 --- a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ(FC).dat +++ b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # Comment : # code : -# method : CC3,aug-cc-pVTZ(FC) +# method : CC3(FC),aug-cc-pVTZ # geom : # DOI : diff --git a/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ(FC).dat b/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat similarity index 95% rename from static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ(FC).dat rename to static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat index 0982df05..48795349 100644 --- a/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ(FC).dat +++ b/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # Comment : # code : -# method : CC3,d-aug-cc-pVQZ(FC) +# method : CC3(FC),d-aug-cc-pVQZ # geom : # DOI : diff --git a/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVTZ(FC).dat b/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat similarity index 95% rename from static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVTZ(FC).dat rename to static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat index 45332505..329285b1 100644 --- a/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVTZ(FC).dat +++ b/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # Comment : # code : -# method : CC3,d-aug-cc-pVTZ(FC) +# method : CC3(FC),d-aug-cc-pVTZ # geom : # DOI : diff --git a/static/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ(FC).dat b/static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat similarity index 95% rename from static/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ(FC).dat rename to static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat index 64afa0de..f1269813 100644 --- a/static/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ(FC).dat +++ b/static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # Comment : # code : -# method : CC3,t-aug-cc-pVQZ(FC) +# method : CC3(FC),t-aug-cc-pVQZ # geom : # DOI : diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ(Full).dat b/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat similarity index 95% rename from static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ(Full).dat rename to static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat index 8ad5d6c1..f6eca2f5 100644 --- a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ(Full).dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # Comment : # code : -# method : CC3,aug-cc-pVQZ(Full) +# method : CC3(Full),aug-cc-pV5Z # geom : # DOI : diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pV5Z(Full).dat b/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat similarity index 95% rename from static/data/abs/hydrogen_chloride_CC3_aug-cc-pV5Z(Full).dat rename to static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat index 7edd5ed9..79111467 100644 --- a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pV5Z(Full).dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # Comment : # code : -# method : CC3,aug-cc-pV5Z(Full) +# method : CC3(Full),aug-cc-pVQZ # geom : # DOI : diff --git a/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pV5Z(Full).dat b/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat similarity index 94% rename from static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pV5Z(Full).dat rename to static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat index 81c49a6d..bdb02de2 100644 --- a/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pV5Z(Full).dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # Comment : # code : -# method : CC3,d-aug-cc-pV5Z(Full) +# method : CC3(Full),d-aug-cc-pV5Z # geom : # DOI : diff --git a/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ(Full).dat b/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat similarity index 94% rename from static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ(Full).dat rename to static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat index cebe375a..adaaec81 100644 --- a/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ(Full).dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # Comment : # code : -# method : CC3,d-aug-cc-pVQZ(Full) +# method : CC3(Full),d-aug-cc-pVQZ # geom : # DOI : diff --git a/static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat new file mode 100644 index 00000000..518a050e --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : CC3(Full),t-aug-cc-pVQZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ(Full).dat b/static/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ(Full).dat deleted file mode 100644 index c0a4990a..00000000 --- a/static/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ(Full).dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hydrogen chloride -# Comment : -# code : -# method : CC3,t-aug-cc-pVQZ(Full) -# geom : -# DOI : - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ(FC).dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat similarity index 97% rename from static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ(FC).dat rename to static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat index c814aedb..dfbb10a7 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ(FC).dat +++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : -# method : CC3,aug-cc-pVDZ(FC) +# method : CC3(FC),aug-cc-pVDZ # geom : # DOI : diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ(FC).dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ(FC).dat rename to static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat index 2915dd43..086e76e5 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ(FC).dat +++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : -# method : CC3,aug-cc-pVQZ(FC) +# method : CC3(FC),aug-cc-pVQZ # geom : # DOI : diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ(FC).dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ(FC).dat rename to static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat index 484adca0..4d59cf9e 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ(FC).dat +++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : -# method : CC3,aug-cc-pVTZ(FC) +# method : CC3(FC),aug-cc-pVTZ # geom : # DOI : diff --git a/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ(FC).dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat similarity index 96% rename from static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ(FC).dat rename to static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat index 33cdf974..ac115b1e 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ(FC).dat +++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : -# method : CC3,d-aug-cc-pVQZ(FC) +# method : CC3(FC),d-aug-cc-pVQZ # geom : # DOI : diff --git a/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVTZ(FC).dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVTZ(FC).dat rename to static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat index fec11cbf..ad4bfc1e 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVTZ(FC).dat +++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : -# method : CC3,d-aug-cc-pVTZ(FC) +# method : CC3(FC),d-aug-cc-pVTZ # geom : # DOI : diff --git a/static/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ(FC).dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat similarity index 96% rename from static/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ(FC).dat rename to static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat index 76b8fd4b..49329c5c 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ(FC).dat +++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : -# method : CC3,t-aug-cc-pVQZ(FC) +# method : CC3(FC),t-aug-cc-pVQZ # geom : # DOI : diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pV5Z(Full).dat b/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat similarity index 96% rename from static/data/abs/hydrogen_sulfide_CC3_aug-cc-pV5Z(Full).dat rename to static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat index c9ddeab8..121000a1 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pV5Z(Full).dat +++ b/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : -# method : CC3,aug-cc-pV5Z(Full) +# method : CC3(Full),aug-cc-pV5Z # geom : # DOI : diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ(Full).dat b/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat similarity index 96% rename from static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ(Full).dat rename to static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat index aa01dc87..15e1c524 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ(Full).dat +++ b/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : -# method : CC3,aug-cc-pVQZ(Full) +# method : CC3(Full),aug-cc-pVQZ # geom : # DOI : diff --git a/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pV5Z(Full).dat b/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat similarity index 96% rename from static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pV5Z(Full).dat rename to static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat index 78cc7224..08156101 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pV5Z(Full).dat +++ b/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : -# method : CC3,d-aug-cc-pV5Z(Full) +# method : CC3(Full),d-aug-cc-pV5Z # geom : # DOI : diff --git a/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ(Full).dat b/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat similarity index 96% rename from static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ(Full).dat rename to static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat index f567e928..0c221530 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ(Full).dat +++ b/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : -# method : CC3,d-aug-cc-pVQZ(Full) +# method : CC3(Full),d-aug-cc-pVQZ # geom : # DOI : diff --git a/static/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ(Full).dat b/static/data/abs/hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat similarity index 96% rename from static/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ(Full).dat rename to static/data/abs/hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat index 0c868116..51859ebf 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ(Full).dat +++ b/static/data/abs/hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : -# method : CC3,t-aug-cc-pVQZ(Full) +# method : CC3(Full),t-aug-cc-pVQZ # geom : # DOI : diff --git a/static/data/abs/water_CC3_aug-cc-pVDZ(FC).dat b/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat similarity index 97% rename from static/data/abs/water_CC3_aug-cc-pVDZ(FC).dat rename to static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat index ca98aa58..3508ff55 100644 --- a/static/data/abs/water_CC3_aug-cc-pVDZ(FC).dat +++ b/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Water # Comment : # code : -# method : CC3,aug-cc-pVDZ(FC) +# method : CC3(FC),aug-cc-pVDZ # geom : # DOI : diff --git a/static/data/abs/water_CC3_aug-cc-pVQZ(FC).dat b/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/water_CC3_aug-cc-pVQZ(FC).dat rename to static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat index 8be6c832..39c8172f 100644 --- a/static/data/abs/water_CC3_aug-cc-pVQZ(FC).dat +++ b/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Water # Comment : # code : -# method : CC3,aug-cc-pVQZ(FC) +# method : CC3(FC),aug-cc-pVQZ # geom : # DOI : diff --git a/static/data/abs/water_CC3_aug-cc-pVTZ(FC).dat b/static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/water_CC3_aug-cc-pVTZ(FC).dat rename to static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat index 86bc6ac7..a3f15ad7 100644 --- a/static/data/abs/water_CC3_aug-cc-pVTZ(FC).dat +++ b/static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Water # Comment : # code : -# method : CC3,aug-cc-pVTZ(FC) +# method : CC3(FC),aug-cc-pVTZ # geom : # DOI : diff --git a/static/data/abs/water_CC3_d-aug-cc-pVQZ(FC).dat b/static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/water_CC3_d-aug-cc-pVQZ(FC).dat rename to static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat index 5ef2176a..938c9da5 100644 --- a/static/data/abs/water_CC3_d-aug-cc-pVQZ(FC).dat +++ b/static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Water # Comment : # code : -# method : CC3,d-aug-cc-pVQZ(FC) +# method : CC3(FC),d-aug-cc-pVQZ # geom : # DOI : diff --git a/static/data/abs/water_CC3_d-aug-cc-pVTZ(FC).dat b/static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/water_CC3_d-aug-cc-pVTZ(FC).dat rename to static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat index 71518928..fc17c50b 100644 --- a/static/data/abs/water_CC3_d-aug-cc-pVTZ(FC).dat +++ b/static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Water # Comment : # code : -# method : CC3,d-aug-cc-pVTZ(FC) +# method : CC3(FC),d-aug-cc-pVTZ # geom : # DOI : diff --git a/static/data/abs/water_CC3_t-aug-cc-pVQZ(FC).dat b/static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/water_CC3_t-aug-cc-pVQZ(FC).dat rename to static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat index ea2559c1..e52b68ee 100644 --- a/static/data/abs/water_CC3_t-aug-cc-pVQZ(FC).dat +++ b/static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Water # Comment : # code : -# method : CC3,t-aug-cc-pVQZ(FC) +# method : CC3(FC),t-aug-cc-pVQZ # geom : # DOI : diff --git a/static/data/abs/water_CC3_aug-cc-pV5Z(Full).dat b/static/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat similarity index 97% rename from static/data/abs/water_CC3_aug-cc-pV5Z(Full).dat rename to static/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat index d5b3ca5a..b9ef7549 100644 --- a/static/data/abs/water_CC3_aug-cc-pV5Z(Full).dat +++ b/static/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : Water # Comment : # code : -# method : CC3,aug-cc-pV5Z(Full) +# method : CC3(Full),aug-cc-pV5Z # geom : # DOI : diff --git a/static/data/abs/water_CC3_aug-cc-pVQZ(Full).dat b/static/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/water_CC3_aug-cc-pVQZ(Full).dat rename to static/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat index 319486c4..02099cb7 100644 --- a/static/data/abs/water_CC3_aug-cc-pVQZ(Full).dat +++ b/static/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Water # Comment : # code : -# method : CC3,aug-cc-pVQZ(Full) +# method : CC3(Full),aug-cc-pVQZ # geom : # DOI : diff --git a/static/data/abs/water_CC3_d-aug-cc-pV5Z(Full).dat b/static/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat similarity index 97% rename from static/data/abs/water_CC3_d-aug-cc-pV5Z(Full).dat rename to static/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat index 2bc93d7b..dc11b47c 100644 --- a/static/data/abs/water_CC3_d-aug-cc-pV5Z(Full).dat +++ b/static/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : Water # Comment : # code : -# method : CC3,d-aug-cc-pV5Z(Full) +# method : CC3(Full),d-aug-cc-pV5Z # geom : # DOI : diff --git a/static/data/abs/water_CC3_d-aug-cc-pVQZ(Full).dat b/static/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/water_CC3_d-aug-cc-pVQZ(Full).dat rename to static/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat index d0ac5608..56ab00d3 100644 --- a/static/data/abs/water_CC3_d-aug-cc-pVQZ(Full).dat +++ b/static/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Water # Comment : # code : -# method : CC3,d-aug-cc-pVQZ(Full) +# method : CC3(Full),d-aug-cc-pVQZ # geom : # DOI : diff --git a/static/data/abs/water_CC3_t-aug-cc-pVQZ(Full).dat b/static/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/water_CC3_t-aug-cc-pVQZ(Full).dat rename to static/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat index 0194a25d..08184c83 100644 --- a/static/data/abs/water_CC3_t-aug-cc-pVQZ(Full).dat +++ b/static/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Water # Comment : # code : -# method : CC3,t-aug-cc-pVQZ(Full) +# method : CC3(Full),t-aug-cc-pVQZ # geom : # DOI :