From ef5c2db5e1a87e39920a656b80fb579261f6b33a Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Thu, 14 Jan 2016 12:22:25 +0100 Subject: [PATCH] Adding new param files for Czybyszew --- PARAM/GAP_abinitio.torsion.thet.3-6-torv0.parm | 713 ++++++++++++++++++++++++ PARAM/GAP_new_abinitio.thet.parm | 25 + 2 files changed, 738 insertions(+) create mode 100644 PARAM/GAP_abinitio.torsion.thet.3-6-torv0.parm create mode 100644 PARAM/GAP_new_abinitio.thet.parm diff --git a/PARAM/GAP_abinitio.torsion.thet.3-6-torv0.parm b/PARAM/GAP_abinitio.torsion.thet.3-6-torv0.parm new file mode 100644 index 0000000..ffd9859 --- /dev/null +++ b/PARAM/GAP_abinitio.torsion.thet.3-6-torv0.parm @@ -0,0 +1,713 @@ +2 *** Parameters of the backbone valence-torsional potentials derived by integrating MP2/6-31G** local-interaction energy surfaces *** +1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 0 1 +3 6 GG_abinitio.thet.parm.3-6-free-maxlik-torv0 + -3.8370878973 + -7.0437347422 + 5.0154733197 + 15.8767031312 + 4.6879860932 + -16.3790452548 + -0.5526241355 + -0.3254093451 + 6.1404276003 + 6.3582896836 + -5.6822583166 + -12.2475370620 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + -0.0082742837 + 0.0000000000 + 0.9736572794 + -29.0543360833 + 28.1691304398 + 27.0465397660 + -45.3297433676 + 33.5039816715 + 24.5691891112 + -6.9263350061 + -5.1220779916 + 6.2455884810 + -2.8930653658 + 0.4069637183 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.1625069461 + 0.0000000000 + 3.3196622404 + 21.8935260349 + -6.1183793672 + -33.5329820893 + 13.2384770704 + 78.3953022573 + -10.7514572314 + 0.7649148563 + 8.5365981994 + 8.5854205989 + 5.7174771649 + 4.6463877830 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0079798996 + 0.0000000000 +3 6 GA_abinitio.thet.parm.3-6-free-maxlik-torv0 + -0.8117051305 + -0.5140669573 + 1.7398863478 + 3.3083278815 + 1.4513297375 + -1.9245701349 + -0.3467496455 + -0.6268138274 + -1.2874343817 + -1.2694522332 + -0.1736531646 + 1.2654659858 + -6.7195208651 + -15.3802623177 + 0.6543654308 + 12.0337088825 + -6.5354015552 + -20.1741752088 + 4.6231900221 + 3.8961212137 + 1.2125437701 + -0.2575459427 + 0.4699673783 + -0.5045010896 + 0.0352509670 + 0.0657655591 + -4.0989377715 + 4.3925844438 + 5.5519788914 + -4.6607160687 + -11.1688952430 + 3.1832858939 + -4.1862076346 + 3.0271021978 + 3.8397076682 + -0.8974453256 + -1.9920036134 + 3.9327405106 + 0.2662438723 + -0.1243630869 + -0.4274955915 + -1.0300683022 + -1.3821668157 + 0.4763095717 + 0.3725579148 + 0.1064428646 + -0.2322875937 + -0.6399124472 + -0.1899076395 + 1.9707068309 + 0.0507565562 + 0.0355044088 + 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-0.8940982221 + -0.9411905649 + 6.5483215661 + -3.7068022068 + 4.6154211111 + 5.8687331137 + -5.5580999377 + -13.3548283757 + 3.3286020732 + -4.1739796294 + 2.1057293142 + 3.5821521038 + 0.7398457770 + 0.5153913597 + 4.9630030162 + 0.0660145423 + 0.0715407172 + 1.2271833343 + 0.7071027652 + -1.0513488517 + -2.3573206885 + 0.3429729637 + 4.4940101946 + -0.0068025219 + -1.1091055977 + 0.3311835208 + 1.1921855614 + -0.7850569573 + -0.5230224887 + -1.0297588489 + -0.4520921477 + 1.8936483479 + 2.7750037379 + -0.1918798005 + -3.3621606526 + -0.3444711144 + 0.7427180295 + 1.2691795496 + -0.5908097806 + -2.4894007719 + 1.2143404703 + 0.0361818220 + -0.0023211057 +3 6 AG_abinitio.thet.parm.3-6-free-maxlik-torv0 + 1.4988088027 + 1.1958615989 + -0.9365533542 + -2.6112816526 + -0.8810563681 + 2.2898262764 + -0.9030743552 + -2.7614926076 + -0.2820755590 + 1.8030293928 + -0.5088384456 + -1.0919826793 + -6.1309416325 + 2.0049404205 + 1.5747369909 + -1.4702181234 + 0.6223212858 + 0.1062048317 + 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-12.4111250817 + -5.2976571830 + 7.0643989351 + 3.4082665664 + -6.6259906522 + 1.1377314188 + -6.5405616397 + -2.1660515802 + 6.0914484602 + 5.3481714036 + 1.9443365017 + -8.4952903853 + -7.2842720467 + 5.7726169158 + 9.7616355401 + -4.7471097109 + -10.6667680193 + 4.0373488593 + 12.5688992584 + 3.4005271086 + -3.2452435264 + 8.2321943264 + 9.6378364342 + 0.0540120806 + 0.0643085102 + -2.1905071361 + -1.7788897849 + 4.5377535316 + 6.6320187337 + -1.8553353814 + -8.6696506736 + -0.5070190989 + -0.1507281499 + 1.0081579857 + 2.0816259355 + 2.7257429981 + 2.6321895190 + -0.7369614053 + 4.7158961710 + 1.2261492856 + -3.4548905432 + 2.6805886453 + 12.5952192466 + -4.2406080102 + -0.6696907121 + 2.4010085434 + -0.0207646873 + -4.2093029672 + 1.7440847130 + 0.0747238844 + 0.0770979183 + -0.0204471396 + -3.0200028773 + -0.2616120362 + 1.2413887316 + -3.5575934627 + -3.7799732249 + 2.7403448921 + 1.1852334761 + -1.0811211016 + -0.5380925518 + 3.7982671140 + 5.6917389089 + -2.5532143856 + 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-4.9593431021 + -0.1449406804 + -3.4064763055 + 3.4874455010 + 7.0909449179 + 8.4265018719 + 7.9873798077 + -1.3602728763 + 1.1441537502 + -1.9659785305 + 2.8011793652 + 4.7130408110 + -1.5186728394 + -2.5193377559 + -2.3507971997 + -8.7071397472 + 0.9081564803 + 8.6761321130 + 0.2887699714 + -3.0692725425 + 0.0503777483 + 0.1127507001 + -1.3037768162 + 0.7960690895 + 2.1201953650 + 1.3179821841 + -0.5894957240 + -1.1932829861 + -2.0851294530 + -1.6466883924 + -2.4890318289 + -6.0650511064 + -6.6876783186 + 7.5774546570 + 0.1040386626 + -0.8540696460 + -2.5740685375 + -2.1606239116 + 2.7910573976 + 8.5705202279 + 1.5224431540 + 2.9443626602 + 0.3188991188 + -5.5629938588 + -7.6749848596 + -1.0209235717 + 0.0453260952 + -0.0221520670 +3 6 PG_abinitio.thet.parm.3-6-free-maxlik-torv0 + 1.4676813034 + -0.4660709871 + -0.2687052580 + 0.4719634809 + -0.5896507232 + 0.2486085994 + -1.0434513877 + -3.1545089068 + 2.4584523816 + 2.5358169304 + -4.2926900157 + 1.9300881121 + 1.3731718879 + 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-0.3554277308 +3 6 PP_abinitio.thet.parm.3-6-free-maxlik-torv0 + 1.2911113296 + 3.9022170778 + -4.8722731734 + -1.9759865518 + 4.9072006251 + -2.5242303983 + -4.6749735094 + -0.2475890226 + 2.9883659715 + -1.5905909780 + -0.2629808267 + 0.7214114952 + 0.8481840659 + -2.1228053443 + -3.9816511949 + 2.3353552154 + -2.6638789725 + -1.5137963297 + -2.4110938859 + -3.5027748435 + 1.2462013335 + 1.7327029827 + -3.6667937617 + 1.3856993599 + 2.2097303674 + 1.3591247723 + -1.9968819671 + 2.1137444735 + -2.2121113472 + -1.8574908196 + 4.3908573306 + -1.4493846399 + 0.6310873174 + 7.6391548889 + 0.7597540469 + -2.1065359155 + 6.3556531185 + -0.4929127244 + 5.7515481754 + 9.2925250349 + 2.3459691815 + 0.4447135602 + 9.2476719340 + -0.8970015172 + -1.5842564300 + -2.5941926750 + 1.4717439072 + 1.5784569339 + -3.6570296585 + 2.2944107608 + 0.8904257794 + 0.8349796704 + 5.0096536288 + 3.3445240483 + -0.3385353064 + 0.2765197451 + 3.6511422254 + -3.5099498003 + 0.2247640546 + -3.9641404863 + 0.0016742692 + 1.4664631051 + -3.8587506183 + 1.4533475815 + 0.9330688020 + -0.3804055848 + -1.1973168927 + -2.5448302953 + -4.2469784113 + -2.5685417227 + 0.7573825414 + -0.2700658827 + 0.5479519395 + 0.9169919829 + -1.1635779148 + -1.4076021270 + 0.2308480465 + -0.3964574442 diff --git a/PARAM/GAP_new_abinitio.thet.parm b/PARAM/GAP_new_abinitio.thet.parm new file mode 100644 index 0000000..af6853a --- /dev/null +++ b/PARAM/GAP_new_abinitio.thet.parm @@ -0,0 +1,25 @@ +8 + -3.0119485426 + 0.3979798781 + 16.8175044510 + 15.1006457035 + -8.6505373685 + -7.6967175913 + 17.5522642667 +-13.5602193650 +8 + -2.6423862703 + 0.6870934590 + 16.3250096522 + 15.4190580319 + -6.6435066851 + -6.8694645488 + 16.5160308287 +-11.1748761160 +6 + 0.5776845960 + 0.9905366883 + 4.2505200346 + 7.9658404032 + 6.1751798355 + -3.7928388665 -- 1.7.9.5