From 1490c1dbc9ebd874c414132ac810b50d1359d1cc Mon Sep 17 00:00:00 2001 From: kossoski Date: Fri, 11 Feb 2022 01:29:07 +0100 Subject: [PATCH] update --- Be2_cc-pvtz/pes_ooCIo3.dat | 6 +-- H4_cc-pvdz/pes_ooCIs0.dat | 82 ++++++++++++++++++------------------- H4_cc-pvdz/pes_ooCIs2.dat | 4 ++ H4_cc-pvdz/pes_s4.dat | 73 --------------------------------- HF_cc-pvdz/pes_ooCIo3.dat | 14 +++++++ HF_cc-pvdz/pes_ooCIs2.dat | 20 +++++++++ N2_cc-pvdz/pes_ooCIo2.5.dat | 5 +++ N2_cc-pvdz/pes_ooCIs0.dat | 44 ++++++++++---------- N2_cc-pvdz/pes_ooCIs0_2.dat | 39 ++++++++++++++++++ N2_cc-pvdz/pes_ooCIs2.dat | 4 ++ 10 files changed, 152 insertions(+), 139 deletions(-) delete mode 100644 H4_cc-pvdz/pes_s4.dat create mode 100644 HF_cc-pvdz/pes_ooCIs2.dat create mode 100644 N2_cc-pvdz/pes_ooCIs0_2.dat diff --git a/Be2_cc-pvtz/pes_ooCIo3.dat b/Be2_cc-pvtz/pes_ooCIo3.dat index 1fdede9..1f48107 100644 --- a/Be2_cc-pvtz/pes_ooCIo3.dat +++ b/Be2_cc-pvtz/pes_ooCIo3.dat @@ -3,9 +3,9 @@ 2.2 -29.25353836 2.3 -29.25448292 2.4 -29.25437311 -2.5 -29.25345194 +2.5 -29.25387873 2.6 -29.25279976 2.7 -29.25196533 2.8 -29.25105208 -2.9 -29.25017876 -3.0 -29.24960896 +2.9 -29.25050468 +3.0 -29.24993318 diff --git a/H4_cc-pvdz/pes_ooCIs0.dat b/H4_cc-pvdz/pes_ooCIs0.dat index 8129ae6..5ce8b78 100644 --- a/H4_cc-pvdz/pes_ooCIs0.dat +++ b/H4_cc-pvdz/pes_ooCIs0.dat @@ -1,54 +1,54 @@ 1.0 -1.87093780 -1.1 -2.00703188 -1.2 -2.09939272 -1.3 -2.16114752 -1.35 -2.18338085 -1.4 -2.20098642 -1.45 -2.21465102 -1.5 -2.22495358 +1.1 -2.00703186 +1.2 -2.09939295 +1.3 -2.16114750 +1.35 -2.18338067 +1.4 -2.20098631 +1.45 -2.21465100 +1.5 -2.22495366 1.55 -2.23238366 -1.6 -2.23736127 +1.6 -2.23736130 1.65 -2.24024363 -1.7 -2.24134036 -1.75 -2.24091537 -1.8 -2.23919829 +1.7 -2.24134033 +1.75 -2.24091536 +1.8 -2.23919830 1.85 -2.23638749 -1.9 -2.23265404 +1.9 -2.23265405 2.0 -2.22299762 2.1 -2.21120610 -2.2 -2.19802330 +2.2 -2.19802331 2.3 -2.18402061 2.4 -2.16963707 2.5 -2.15521311 -2.6 -2.14101233 +2.6 -2.14101232 2.7 -2.12723918 -2.8 -2.11405085 -2.9 -2.10156571 -3.0 -2.03572268 -3.1 -2.02543423 -3.2 -2.01791460 -3.3 -2.01230964 -3.4 -2.00806061 -3.5 -2.00481817 -3.6 -2.00234611 -3.7 -2.00047312 -3.8 -1.99906882 -3.9 -1.99803129 -4.0 -1.99727963 -4.1 -1.99674903 -4.2 -1.99638810 -4.3 -1.99615600 -4.4 -1.99602025 -4.5 -1.99595570 -4.6 -1.99594247 -4.7 -1.99596543 -4.8 -1.99601298 -4.9 -1.99607641 -5.0 -1.99614921 -5.1 -1.99622662 -5.2 -1.99630541 -5.3 -1.99638294 -5.4 -1.99645761 +2.8 -2.11405097 +2.9 -2.10156572 +3.0 -2.08987003 +3.1 -2.07902114 +3.2 -2.06905236 +3.3 -2.05997407 +3.4 -2.05177766 +3.5 -2.04443783 +3.6 -2.03791529 +3.7 -2.03216049 +3.8 -2.02711766 +3.9 -2.02272444 +4.0 -2.01891817 +4.1 -2.01563635 +4.2 -2.01281859 +4.3 -2.01040778 +4.4 -2.00835157 +4.5 -2.00660268 +4.6 -2.00511794 +4.7 -2.00385995 +4.8 -2.00279574 +4.9 -2.00189670 +5.0 -2.00113810 +5.1 -2.00049867 +5.2 -1.99996034 +5.3 -1.99950743 +5.4 -1.99912670 5.5 -1.99652844 5.6 -1.05592414 5.7 -1.05195414 diff --git a/H4_cc-pvdz/pes_ooCIs2.dat b/H4_cc-pvdz/pes_ooCIs2.dat index b1bbb5d..bdb2048 100644 --- a/H4_cc-pvdz/pes_ooCIs2.dat +++ b/H4_cc-pvdz/pes_ooCIs2.dat @@ -25,3 +25,7 @@ 2.8 -2.12892154 2.9 -2.11583814 3.0 -2.10305189 +3.1 -2.09158916 +3.2 -2.08132887 +3.3 -2.07153262 +3.4 -2.03755357 diff --git a/H4_cc-pvdz/pes_s4.dat b/H4_cc-pvdz/pes_s4.dat deleted file mode 100644 index b0a2474..0000000 --- a/H4_cc-pvdz/pes_s4.dat +++ /dev/null @@ -1,73 +0,0 @@ -1.0 -1.89416406 -1.1 -2.03006335 -1.2 -2.12225092 -1.3 -2.18372568 -1.35 -2.20580385 -1.4 -2.22325188 -1.45 -2.23675484 -1.5 -2.24689119 -1.55 -2.25415055 -1.6 -2.25895296 -1.65 -2.26165601 -1.7 -2.26256902 -1.75 -2.26195628 -1.8 -2.26004722 -1.85 -2.25704006 -1.9 -2.25310597 -2.0 -2.24303439 -2.1 -2.23080806 -2.2 -2.21716895 -2.3 -2.20268609 -2.4 -2.18779608 -2.5 -2.17283680 -2.6 -2.15806971 -2.7 -2.14369739 -2.8 -2.12987642 -2.9 -2.11672522 -3.0 -2.10433183 -3.1 -2.09275639 -3.2 -2.08203592 -3.3 -2.07218609 -3.4 -2.06320395 -3.5 -2.05507098 -3.6 -2.04775524 -3.7 -2.04121517 -3.8 -2.03540184 -3.9 -2.03026137 -4.0 -2.02573774 -4.1 -2.02177422 -4.2 -2.01831523 -4.3 -2.01530714 -4.4 -2.01269952 -4.5 -2.01044552 -4.6 -2.00850205 -4.7 -2.00683018 -4.8 -2.00539489 -4.9 -2.00416498 -5.0 -2.00311285 -5.1 -2.00221416 -5.2 -2.00144766 -5.3 -2.00079469 -5.4 -2.00023911 -5.5 -1.99976688 -5.6 -1.99936588 -5.7 -1.99902562 -5.8 -1.99873710 -5.9 -1.99849257 -6.0 -1.99828541 -6.1 -1.99810994 -6.2 -1.99796134 -6.3 -1.99783550 -6.4 -1.99772890 -6.5 -1.99763859 -6.6 -1.99731848 -6.7 -1.99749714 -6.8 -1.99744911 -6.9 -1.99740171 -7.0 -1.99738197 -7.5 -1.99723291 -8.0 -1.99716714 -8.5 -1.99714107 -9.0 -1.99712745 -9.5 -1.99711897 -10.0 -1.99711649 diff --git a/HF_cc-pvdz/pes_ooCIo3.dat b/HF_cc-pvdz/pes_ooCIo3.dat index f87e4f1..6a519f3 100644 --- a/HF_cc-pvdz/pes_ooCIo3.dat +++ b/HF_cc-pvdz/pes_ooCIo3.dat @@ -5,3 +5,17 @@ 0.7 -100.12857177 0.75 -100.17623091 0.8 -100.20523177 +0.85 -100.22126897 +0.9 -100.22645291 +0.95 -100.22684695 +1.0 -100.22099617 +1.05 -100.21299888 +1.1 -100.20393725 +1.15 -100.19274004 +1.2 -100.17996775 +1.25 -100.16836625 +1.3 -100.15632550 +1.35 -100.14483986 +1.4 -100.13308553 +1.45 -100.12218701 +1.5 -100.11196945 diff --git a/HF_cc-pvdz/pes_ooCIs2.dat b/HF_cc-pvdz/pes_ooCIs2.dat new file mode 100644 index 0000000..96a11ca --- /dev/null +++ b/HF_cc-pvdz/pes_ooCIs2.dat @@ -0,0 +1,20 @@ +0.5 -99.45687478 +0.55 -99.71090931 +0.6 -99.88189011 +0.65 -99.99602039 +0.7 -100.07070786 +0.75 -100.11847634 +0.8 -100.14503289 +0.85 -100.16044683 +0.9 -100.16655255 +0.95 -100.16620723 +1.0 -100.16144013 +1.05 -100.15370365 +1.1 -100.14403109 +1.15 -100.13313790 +1.2 -100.12169628 +1.25 -100.11005476 +1.3 -100.09840795 +1.35 -100.08718412 +1.4 -100.07631643 +1.45 -100.06598555 diff --git a/N2_cc-pvdz/pes_ooCIo2.5.dat b/N2_cc-pvdz/pes_ooCIo2.5.dat index dce3c56..8489f5c 100644 --- a/N2_cc-pvdz/pes_ooCIo2.5.dat +++ b/N2_cc-pvdz/pes_ooCIo2.5.dat @@ -6,3 +6,8 @@ 0.95 -109.14843206 1.0 -109.21141940 1.05 -109.24459583 +1.1 -109.25631594 +1.15 -109.25284074 +1.2 -109.23885243 +1.3 -109.19232686 +1.4 -109.13502631 diff --git a/N2_cc-pvdz/pes_ooCIs0.dat b/N2_cc-pvdz/pes_ooCIs0.dat index fb4c39a..a46d733 100644 --- a/N2_cc-pvdz/pes_ooCIs0.dat +++ b/N2_cc-pvdz/pes_ooCIs0.dat @@ -1,28 +1,28 @@ -0.7 -107.69089402 +0.7 -107.69089411 0.75 -108.16083280 -0.8 -108.49261237 -0.85 -108.72253954 -0.9 -108.87727483 -0.95 -108.97658325 -1.0 -109.03524205 +0.8 -108.49261236 +0.85 -108.72253964 +0.9 -108.87727470 +0.95 -108.97658347 +1.0 -109.03524202 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 +1.15 -109.06599719 +1.2 -109.04972390 +1.3 -109.00062485 +1.4 -108.94411488 +1.5 -108.89021306 +1.6 -108.84429730 +1.7 -108.80706303 +1.8 -108.77792156 +1.9 -108.75556276 +2.0 -108.73857763 +2.1 -108.72572444 +2.2 -108.71600078 +2.3 -108.70863629 +2.4 -108.70305596 +2.5 -108.69883306 +2.6 -108.69564851 2.7 -108.69326146 2.8 -108.69148331 2.9 -108.69016707 diff --git a/N2_cc-pvdz/pes_ooCIs0_2.dat b/N2_cc-pvdz/pes_ooCIs0_2.dat new file mode 100644 index 0000000..e39a21f --- /dev/null +++ b/N2_cc-pvdz/pes_ooCIs0_2.dat @@ -0,0 +1,39 @@ +0.7 -107.69089411 +0.75 -108.16083280 +0.8 -108.49261236 +0.85 -108.72253964 +0.9 -108.87727470 +0.95 -108.97658347 +1.0 -109.03524202 +1.05 -109.06379907 +1.1 -109.07227933 +1.15 -109.06599719 +1.2 -109.04972390 +1.3 -109.00062485 +1.4 -108.94411488 +1.5 -108.89021306 +1.6 -108.84429730 +1.7 -108.80706303 +1.8 -108.77792156 +1.9 -108.75556276 +2.0 -108.73857763 +2.1 -108.72572444 +2.2 -108.71600078 +2.3 -108.70863629 +2.4 -108.70305596 +2.5 -108.69883306 +2.6 -108.69564851 +2.7 -108.69326146 +2.8 -108.69148331 +2.9 -108.69016707 +3.0 -108.68919688 +3.1 -108.68848184 +3.2 -108.68795250 +3.3 -108.68755822 +3.4 -108.68726089 +3.5 -108.68703443 +3.6 -108.68686039 +3.7 -108.68672564 +3.8 -108.68662192 +3.9 -108.68654264 +4.0 -108.68648282 diff --git a/N2_cc-pvdz/pes_ooCIs2.dat b/N2_cc-pvdz/pes_ooCIs2.dat index 0f019b2..8a4bee9 100644 --- a/N2_cc-pvdz/pes_ooCIs2.dat +++ b/N2_cc-pvdz/pes_ooCIs2.dat @@ -17,3 +17,7 @@ 1.8 -108.79981923 1.9 -108.81930451 2.0 -108.79666419 +2.1 -108.75029052 +2.2 -108.73966993 +2.3 -108.73165587 +2.4 -108.74862457