From 08f9ebf9ffad467287855accbe1c0454c0f4c6ca Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 28 Mar 2024 12:25:44 +0100 Subject: [PATCH] Benzene --- Data/benzene.dat | 2940 +++++++++++++++++++++++++++++ Data/benzene_err.plt | 23 + Data/benzene_qz.plt | 26 + Data/benzene_tz.plt | 25 + Manuscript/benzene_err.pdf | Bin 0 -> 16836 bytes Manuscript/stochastic_triples.tex | 30 + 6 files changed, 3044 insertions(+) create mode 100644 Data/benzene.dat create mode 100644 Data/benzene_err.plt create mode 100644 Data/benzene_qz.plt create mode 100644 Data/benzene_tz.plt create mode 100644 Manuscript/benzene_err.pdf diff --git a/Data/benzene.dat b/Data/benzene.dat new file mode 100644 index 0000000..54bcb92 --- /dev/null +++ b/Data/benzene.dat @@ -0,0 +1,2940 @@ +# TZ +# E(CCSD(T)) Error % +# ---------------+------------+------- + -231.80582073 0.1702E-02 0.43 + -231.80568602 0.1182E-02 0.86 + -231.80638784 0.9730E-03 1.28 + -231.80583046 0.8243E-03 1.70 + -231.80564026 0.7246E-03 2.13 + -231.80549184 0.6546E-03 2.55 + -231.80528021 0.5917E-03 2.97 + -231.80533305 0.5513E-03 3.39 + -231.80552546 0.5262E-03 3.81 + -231.80531583 0.4945E-03 4.23 + -231.80535472 0.4705E-03 4.66 + -231.80557527 0.4565E-03 5.08 + -231.80557303 0.4355E-03 5.50 + -231.80548029 0.4202E-03 5.92 + -231.80556655 0.4050E-03 6.34 + -231.80563017 0.3936E-03 6.77 + -231.80566114 0.3827E-03 7.19 + -231.80558699 0.3701E-03 7.61 + -231.80567134 0.3635E-03 8.03 + -231.80560792 0.3524E-03 8.45 + -231.80599656 0.2819E-03 8.87 + -231.80600921 0.2748E-03 9.29 + -231.80602737 0.2682E-03 9.71 + -231.80602047 0.2619E-03 10.13 + -231.80600268 0.2562E-03 10.55 + -231.80605143 0.2532E-03 10.97 + -231.80603473 0.2490E-03 11.39 + -231.80606029 0.2452E-03 11.81 + -231.80608868 0.2406E-03 12.23 + -231.80608311 0.2367E-03 12.65 + -231.80603067 0.2316E-03 13.07 + -231.80602845 0.2276E-03 13.49 + -231.80598091 0.2235E-03 13.91 + -231.80592227 0.2203E-03 14.33 + -231.80586276 0.2164E-03 14.75 + -231.80585569 0.2125E-03 15.17 + -231.80588786 0.2088E-03 15.59 + -231.80580990 0.1836E-03 16.01 + -231.80575077 0.1801E-03 16.43 + -231.80575959 0.1777E-03 16.85 + -231.80577139 0.1757E-03 17.27 + -231.80573497 0.1730E-03 17.69 + -231.80571827 0.1703E-03 18.11 + -231.80570941 0.1679E-03 18.53 + -231.80568515 0.1654E-03 18.95 + -231.80565681 0.1628E-03 19.37 + -231.80563140 0.1606E-03 19.79 + -231.80564907 0.1587E-03 20.21 + -231.80561730 0.1562E-03 20.63 + -231.80558851 0.1539E-03 21.05 + -231.80559825 0.1525E-03 21.48 + -231.80563699 0.1512E-03 21.90 + -231.80562532 0.1326E-03 22.32 + -231.80558771 0.1310E-03 22.74 + -231.80558484 0.1299E-03 23.16 + -231.80559053 0.1284E-03 23.58 + -231.80560391 0.1271E-03 24.00 + -231.80561828 0.1261E-03 24.42 + -231.80562601 0.1249E-03 24.84 + -231.80562503 0.1235E-03 25.26 + -231.80561025 0.1221E-03 25.68 + -231.80561714 0.1209E-03 26.10 + -231.80561468 0.1197E-03 26.52 + -231.80562579 0.1185E-03 26.94 + -231.80561713 0.1103E-03 27.36 + -231.80560273 0.1091E-03 27.78 + 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+reset +set grid +set xlabel "Wall clock time (seconds)" +set ylabel "Energy (au)" +set format y "%10.4f" + + +set term pdfcairo enhanced font "Times,14" linewidth 2 rounded size 5.0in, 3.0in +set output 'benzene_qz.pdf' + +set style fill transparent solid 0.50 border +#set yrange [-231.8075:-231.8040] + +data='benzene.dat' +tmax=2812.08030200005 * 0.01 +set xrange [0:tmax*100.] +set yrange [-231.8724:-231.8712] + +plot data i 1 u ($3*tmax):($1+$2):($1-$2) w filledcurves ls 1 notitle, \ + data i 1 u ($3*tmax):($1) w l ls 1 notitle , \ + -231.871740549698 notitle ls 3 + + + diff --git a/Data/benzene_tz.plt b/Data/benzene_tz.plt new file mode 100644 index 0000000..dd4b1fd --- /dev/null +++ b/Data/benzene_tz.plt @@ -0,0 +1,25 @@ +#!/usr/bin/env gnuplot + +reset +set grid +set xlabel "Wall clock time (seconds)" +set ylabel "Energy (au)" +set format y "%10.4f" + + +set xrange [0:240] +set term pdfcairo enhanced font "Times,14" linewidth 2 rounded size 5.0in, 3.0in +set output 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