From 5195d1ef5bf11e12ab81485c6cfe897f91bd79b2 Mon Sep 17 00:00:00 2001 From: kossoski Date: Thu, 3 Feb 2022 22:13:21 +0100 Subject: [PATCH] update --- F2_cc-pvdz/pes_ooCIs0.dat | 48 ++++++++++++++++++++++++++++++++++++- F2_cc-pvdz/pes_ooCIs2.dat | 47 ++++++++++++++++++++++++++++++++++++ HF_cc-pvdz/pes_ooCIs0.dat | 42 ++++++++++++++++++++++++++++++++ HF_cc-pvdz/plot_pes.gnu | 1 + N2_cc-pvdz/pes_ooCIo1.dat | 18 +++++++------- N2_cc-pvdz/pes_ooCIo1_3.dat | 39 ++++++++++++++++++++++++++++++ N2_cc-pvdz/pes_ooCIo2.dat | 2 ++ N2_cc-pvdz/pes_ooCIs0_1.dat | 39 ++++++++++++++++++++++++++++++ N2_cc-pvdz/pes_s4.dat | 6 ++++- 9 files changed, 231 insertions(+), 11 deletions(-) create mode 100644 F2_cc-pvdz/pes_ooCIs2.dat create mode 100644 HF_cc-pvdz/pes_ooCIs0.dat create mode 100644 N2_cc-pvdz/pes_ooCIo1_3.dat create mode 100644 N2_cc-pvdz/pes_ooCIs0_1.dat diff --git a/F2_cc-pvdz/pes_ooCIs0.dat b/F2_cc-pvdz/pes_ooCIs0.dat index c436ac5..662c9e4 100644 --- a/F2_cc-pvdz/pes_ooCIs0.dat +++ b/F2_cc-pvdz/pes_ooCIs0.dat @@ -1 +1,47 @@ -0.95 -198.68176675 +0.95 -198.44350532 +1.0 -198.56902867 +1.05 -198.65921878 +1.1 -198.72365302 +1.15 -198.76929680 +1.2 -198.80132386 +1.25 -198.82308892 +1.3 -198.83748278 +1.35 -198.84643059 +1.4 -198.85133497 +1.45 -198.85333069 +1.5 -198.85333112 +1.55 -198.85181841 +1.6 -198.84929870 +1.65 -198.84610499 +1.7 -198.84251511 +1.8 -198.83507249 +1.9 -198.82771321 +2.0 -198.82109107 +2.1 -198.81542833 +2.2 -198.81075415 +2.3 -198.80698872 +2.4 -198.80399965 +2.5 -198.80164230 +2.6 -198.79977927 +2.7 -198.79829621 +2.8 -198.79710762 +2.9 -198.79615032 +3.0 -198.79537740 +3.1 -198.79475255 +3.2 -198.79425002 +3.3 -198.79384705 +3.4 -198.79353061 +3.5 -198.79328080 +4.0 -198.79268641 +4.5 -198.79248588 +5.0 -198.79237219 +5.5 -198.79228708 +6.0 -198.79222438 +6.5 -198.79216981 +7.0 -198.79212675 +7.5 -198.79208684 +8.0 -198.79205305 +8.5 -198.79202296 +9.0 -198.79199700 +9.5 -198.79197338 +10.0 -198.79195202 diff --git a/F2_cc-pvdz/pes_ooCIs2.dat b/F2_cc-pvdz/pes_ooCIs2.dat new file mode 100644 index 0000000..f63c552 --- /dev/null +++ b/F2_cc-pvdz/pes_ooCIs2.dat @@ -0,0 +1,47 @@ +0.95 -198.47360249 +1.0 -198.59991614 +1.05 -198.68976232 +1.1 -198.75332840 +1.15 -198.79736469 +1.2 -198.82760533 +1.25 -198.84768878 +1.3 -198.86018682 +1.35 -198.86702648 +1.4 -198.86986519 +1.45 -198.86980855 +1.5 -198.86773614 +1.55 -198.86426126 +1.6 -198.85989176 +1.65 -198.85506461 +1.7 -198.85006658 +1.8 -198.84041620 +1.9 -198.83199492 +2.0 -198.82487545 +2.1 -198.81878181 +2.2 -198.81374645 +2.3 -198.80950700 +2.4 -198.80635807 +2.5 -198.80389036 +2.6 -198.80195186 +2.7 -198.80041753 +2.8 -198.79919657 +2.9 -198.79821963 +3.0 -198.79743509 +3.1 -198.79680414 +3.2 -198.79629901 +3.3 -198.79589631 +3.4 -198.79554840 +3.5 -198.79533062 +4.0 -198.79473901 +4.5 -198.79453822 +5.0 -198.79442564 +5.5 -198.79434292 +6.0 -198.79427879 +6.5 -198.79422733 +7.0 -198.79418338 +7.5 -198.79414528 +8.0 -198.79410824 +8.5 -198.79408238 +9.0 -198.79405624 +9.5 -198.79403037 +10.0 -198.79401191 diff --git a/HF_cc-pvdz/pes_ooCIs0.dat b/HF_cc-pvdz/pes_ooCIs0.dat new file mode 100644 index 0000000..dca6c26 --- /dev/null +++ b/HF_cc-pvdz/pes_ooCIs0.dat @@ -0,0 +1,42 @@ +0.5 -99.39437243 +0.55 -99.64745701 +0.6 -99.81729154 +0.65 -99.92710105 +0.7 -100.00457312 +0.75 -100.05159744 +0.8 -100.07964995 +0.85 -100.09445639 +0.9 -100.09530277 +0.95 -100.09928717 +1.0 -100.09422371 +1.05 -100.08630236 +1.1 -100.07656376 +1.15 -100.06575902 +1.2 -100.05443834 +1.25 -100.04300539 +1.3 -100.03168101 +1.35 -100.02091108 +1.4 -100.01062598 +1.45 -100.00099209 +1.5 -99.99203209 +1.6 -99.97622013 +1.7 -99.96320910 +1.8 -99.95277972 +1.9 -99.94461848 +2.0 -99.93837909 +2.1 -99.93370504 +2.2 -99.93025768 +2.3 -99.92774341 +2.4 -99.92592372 +2.5 -99.92461124 +2.6 -99.92366675 +2.7 -99.92298967 +2.8 -99.92250410 +2.9 -99.92215752 +3.0 -99.92190960 +3.5 -99.92139780 +4.0 -99.92129290 +4.5 -99.92127280 +5.0 -99.92126886 +5.5 -99.92126915 +6.0 -99.92126868 diff --git a/HF_cc-pvdz/plot_pes.gnu b/HF_cc-pvdz/plot_pes.gnu index 769d806..8422f53 100644 --- a/HF_cc-pvdz/plot_pes.gnu +++ b/HF_cc-pvdz/plot_pes.gnu @@ -130,6 +130,7 @@ set label 20 'FCI' at 5.0,-100.037 rotate by r(a) center tc ls 2 #font 'Verdana, plot 'pes_rhf.dat' w l ls 1 notitle, \ 'pes_ooCISD.dat' w l ls 3 notitle, \ 'pes_ooCISDT.dat' w l ls 3 notitle, \ + 'pes_ooCIs0.dat' w l ls 8 notitle, \ 'pes_ooCIo1.dat' w l ls 4 notitle, \ 'pes_ooCIo1.5.dat' w l ls 5 notitle, \ 'pes_ooCIo2.dat' w l ls 4 notitle, \ diff --git a/N2_cc-pvdz/pes_ooCIo1.dat b/N2_cc-pvdz/pes_ooCIo1.dat index 9aa5cf2..0bdc97c 100644 --- a/N2_cc-pvdz/pes_ooCIo1.dat +++ b/N2_cc-pvdz/pes_ooCIo1.dat @@ -18,16 +18,16 @@ 1.9 -108.66248718 2.0 -108.62569632 2.1 -108.59294651 -2.2 -108.56373617 -2.3 -108.53763494 -2.4 -108.51427825 -2.5 -108.49335576 -2.6 -108.47459970 -2.7 -108.45777025 -2.8 -108.44267798 -2.9 -108.42913243 +2.2 -108.56785624 +2.3 -108.59258062 +2.4 -108.51837971 +2.5 -108.57769631 +2.6 -108.57199592 +2.7 -108.56721458 +2.8 -108.56297709 +2.9 -108.55986115 3.0 -108.55690372 -3.1 -108.40605214 +3.1 -108.55460750 3.2 -108.55277219 3.3 -108.55108570 3.4 -108.54976453 diff --git a/N2_cc-pvdz/pes_ooCIo1_3.dat b/N2_cc-pvdz/pes_ooCIo1_3.dat new file mode 100644 index 0000000..6ea7af0 --- /dev/null +++ b/N2_cc-pvdz/pes_ooCIo1_3.dat @@ -0,0 +1,39 @@ +0.7 -107.71971818 +0.75 -108.19048717 +0.8 -108.52267176 +0.85 -108.75268927 +0.9 -108.90715558 +0.95 -109.00580171 +1.0 -109.06337480 +1.05 -109.09095623 +1.1 -109.09688498 +1.15 -109.08741625 +1.2 -109.06722225 +1.3 -109.00801766 +1.4 -108.92346190 +1.5 -108.86089148 +1.6 -108.80280383 +1.7 -108.75048483 +1.8 -108.70388358 +1.9 -108.66248718 +2.0 -108.62569632 +2.1 -108.59294651 +2.2 -108.56785624 +2.3 -108.59258062 +2.4 -108.51837971 +2.5 -108.57769631 +2.6 -108.57199592 +2.7 -108.56721458 +2.8 -108.56320957 +2.9 -108.55986115 +3.0 -108.55690372 +3.1 -108.55472294 +3.2 -108.55276284 +3.3 -108.55108570 +3.4 -108.54976453 +3.5 -108.54860874 +3.6 -108.54763383 +3.7 -108.54682137 +3.8 -108.54611543 +3.9 -108.54552928 +4.0 -108.54503588 diff --git a/N2_cc-pvdz/pes_ooCIo2.dat b/N2_cc-pvdz/pes_ooCIo2.dat index 07e534d..22b1b25 100644 --- a/N2_cc-pvdz/pes_ooCIo2.dat +++ b/N2_cc-pvdz/pes_ooCIo2.dat @@ -14,3 +14,5 @@ 1.5 -109.05982689 1.6 -109.00578012 1.7 -108.95470159 +1.8 -108.91017348 +1.9 -108.86886257 diff --git a/N2_cc-pvdz/pes_ooCIs0_1.dat b/N2_cc-pvdz/pes_ooCIs0_1.dat new file mode 100644 index 0000000..8e517bf --- /dev/null +++ b/N2_cc-pvdz/pes_ooCIs0_1.dat @@ -0,0 +1,39 @@ +0.7 -107.69089402 +0.75 -108.16083280 +0.8 -108.49261237 +0.85 -108.72253954 +0.9 -108.87727483 +0.95 -108.97658325 +1.0 -109.03524205 +1.05 -109.06438869 +1.1 -109.07264153 +1.15 -109.06599699 +1.2 -109.04972375 +1.3 -108.99250194 +1.4 -108.93692086 +1.5 -108.88386125 +1.6 -108.83798295 +1.7 -108.80060303 +1.8 -108.77121108 +1.9 -108.74855322 +2.0 -108.73126476 +2.1 -108.71812117 +2.2 -108.70813082 +2.3 -108.70053283 +2.4 -108.69475115 +2.5 -108.69035583 +2.6 -108.68702415 +2.7 -108.68451195 +2.8 -108.68262777 +2.9 -108.69016707 +3.0 -108.68919667 +3.1 -108.68848183 +3.2 -108.59723985 +3.3 -108.59578811 +3.4 -108.59549081 +3.5 -108.59619954 +3.6 -108.59593056 +3.7 -108.59569736 +3.8 -108.59549848 +3.9 -108.59533042 +4.0 -108.59519027 diff --git a/N2_cc-pvdz/pes_s4.dat b/N2_cc-pvdz/pes_s4.dat index 9ae1dce..f252773 100644 --- a/N2_cc-pvdz/pes_s4.dat +++ b/N2_cc-pvdz/pes_s4.dat @@ -16,4 +16,8 @@ 1.7 -109.01758645 1.8 -108.98575985 1.9 -108.96108452 -2.0 -108.94264137 +2.0 -108.94264088 +2.1 -108.92922308 +2.2 -108.91958058 +2.3 -108.91280037 +2.4 -108.90812698