diff --git a/Be2_cc-pvqz/pes_CIo1.5.dat b/Be2_cc-pvqz/pes_CIo1.5.dat new file mode 100644 index 0000000..a117271 --- /dev/null +++ b/Be2_cc-pvqz/pes_CIo1.5.dat @@ -0,0 +1,48 @@ +2.0 -29.20205280 +2.1 -29.20652122 +2.2 -29.20845729 +2.3 -29.20867016 +2.4 -29.20776928 +2.5 -29.20621198 +2.6 -29.20433639 +2.7 -29.20238119 +2.8 -29.20050233 +2.9 -29.19879091 +3.0 -29.19729030 +3.1 -29.19600210 +3.2 -29.19490684 +3.3 -29.19397895 +3.4 -29.19319053 +3.5 -29.19236876 +3.6 -29.19192249 +3.7 -29.19140612 +3.8 -29.19095325 +3.9 -29.19055357 +4.0 -29.19019831 +4.1 -29.18988051 +4.3 -29.18933612 +4.4 -29.18910188 +4.5 -29.18888801 +4.6 -29.18869336 +4.7 -29.18851599 +4.8 -29.18832225 +4.9 -29.18819782 +5.0 -29.18805382 +5.1 -29.18791765 +5.2 -29.18778893 +5.3 -29.18766757 +5.4 -29.18755355 +5.5 -29.18744649 +5.6 -29.18734609 +5.7 -29.18104394 +5.8 -29.18716330 +5.9 -29.18708017 +6.0 -29.18700202 +6.5 -29.18666183 +7.0 -29.18637359 +7.5 -29.18613858 +8.0 -29.18594560 +8.5 -29.18578303 +9.0 -29.18564108 +9.5 -29.18551419 +10.0 -29.18539960 diff --git a/Be2_cc-pvqz/pes_CIo1.dat b/Be2_cc-pvqz/pes_CIo1.dat new file mode 100644 index 0000000..d727c85 --- /dev/null +++ b/Be2_cc-pvqz/pes_CIo1.dat @@ -0,0 +1,49 @@ +2.0 -29.15730762 +2.1 -29.16349777 +2.2 -29.16745826 +2.3 -29.17002782 +2.4 -29.17138473 +2.5 -29.17215125 +2.6 -29.17249235 +2.7 -29.17255771 +2.8 -29.17246521 +2.9 -29.17227585 +3.0 -29.17257318 +3.1 -29.17247681 +3.2 -29.17264416 +3.3 -29.17255994 +3.4 -29.17256660 +3.5 -29.17259596 +3.6 -29.17262596 +3.7 -29.17265631 +3.8 -29.17268689 +3.9 -29.17270486 +4.0 -29.17269435 +4.1 -29.17266238 +4.2 -29.17263031 +4.3 -29.17260858 +4.4 -29.17259630 +4.5 -29.17258962 +4.6 -29.17258538 +4.7 -29.17258172 +4.8 -29.17257577 +4.9 -29.17256438 +5.0 -29.17254480 +5.1 -29.17251509 +5.2 -29.17247582 +5.3 -29.17242883 +5.4 -29.17237625 +5.5 -29.17232054 +5.6 -29.17226351 +5.7 -29.17220722 +5.8 -29.17215312 +5.9 -29.17210257 +6.0 -29.17205602 +6.5 -29.17185598 +7.0 -29.17167181 +7.5 -29.17152703 +8.0 -29.17141576 +8.5 -29.17132684 +9.0 -29.17124924 +9.5 -29.17117774 +10.0 -29.17111230 diff --git a/Be2_cc-pvqz/pes_CIo2.5.dat b/Be2_cc-pvqz/pes_CIo2.5.dat new file mode 100644 index 0000000..d373733 --- /dev/null +++ b/Be2_cc-pvqz/pes_CIo2.5.dat @@ -0,0 +1,48 @@ +2.0 -29.26545944 +2.1 -29.27151523 +2.3 -29.27563243 +2.4 -29.27637197 +2.5 -29.27641223 +2.6 -29.27525538 +2.7 -29.27528362 +2.8 -29.27472306 +2.9 -29.27420906 +3.0 -29.27379140 +3.1 -29.27343154 +3.2 -29.27252910 +3.3 -29.27302791 +3.4 -29.27267189 +3.5 -29.27248710 +3.6 -29.27261351 +3.7 -29.27218145 +3.8 -29.27205284 +3.9 -29.27131748 +4.0 -29.27182886 +4.1 -29.27173015 +4.2 -29.27164007 +4.3 -29.27151827 +4.4 -29.27215700 +4.5 -29.27141799 +4.6 -29.27135845 +4.7 -29.27130520 +4.8 -29.27124807 +4.9 -29.27121441 +5.0 -29.27117535 +5.1 -29.27113963 +5.2 -29.27110680 +5.3 -29.27107650 +5.4 -29.27104854 +5.5 -29.27098263 +5.6 -29.27099891 +5.7 -29.27115954 +5.8 -29.27095673 +5.9 -29.27013623 +6.0 -29.27101710 +6.5 -29.27085403 +7.0 -29.27089475 +7.5 -29.27077541 +8.0 -29.27075437 +8.5 -29.27074022 +9.0 -29.27072995 +9.5 -29.27072184 +10.0 -29.27071516 diff --git a/Be2_cc-pvqz/pes_CIo2.dat b/Be2_cc-pvqz/pes_CIo2.dat new file mode 100644 index 0000000..7cd81e8 --- /dev/null +++ b/Be2_cc-pvqz/pes_CIo2.dat @@ -0,0 +1,49 @@ +2.0 -29.25592364 +2.1 -29.26190921 +2.2 -29.26565008 +2.3 -29.26786514 +2.4 -29.26869124 +2.5 -29.26955781 +2.6 -29.26968763 +2.7 -29.26960951 +2.8 -29.26945097 +2.9 -29.26928914 +3.0 -29.26918487 +3.1 -29.26909307 +3.2 -29.26922585 +3.3 -29.26898325 +3.4 -29.26887872 +3.5 -29.26891069 +3.6 -29.26889281 +3.7 -29.26885378 +3.8 -29.26882712 +3.9 -29.26800785 +4.0 -29.26877057 +4.1 -29.26887614 +4.2 -29.26870947 +4.3 -29.26867966 +4.4 -29.26865103 +4.5 -29.26862399 +4.6 -29.26876167 +4.7 -29.26857474 +4.8 -29.26855240 +4.9 -29.26778774 +5.0 -29.26851121 +5.1 -29.28504160 +5.2 -29.26847317 +5.3 -29.26845510 +5.4 -29.26843777 +5.5 -29.26842129 +5.6 -29.26840556 +5.7 -29.26839074 +5.8 -29.26837692 +5.9 -29.26836398 +6.0 -29.26835211 +6.5 -29.26830385 +7.0 -29.26826973 +7.5 -29.26824792 +8.0 -29.26823522 +8.5 -29.26822808 +9.0 -29.26822349 +9.5 -29.26821997 +10.0 -29.26821703 diff --git a/Be2_cc-pvqz/pes_CIo3.dat b/Be2_cc-pvqz/pes_CIo3.dat new file mode 100644 index 0000000..1a246df --- /dev/null +++ b/Be2_cc-pvqz/pes_CIo3.dat @@ -0,0 +1,10 @@ +2.0 -29.27110585 +2.1 -29.27683975 +2.2 -29.27930962 +2.3 -29.29166847 +2.4 -29.28169255 +2.5 -29.28150647 +2.6 -29.28099699 +2.7 -29.28054067 +2.8 -29.27989992 +2.9 -29.27955772 diff --git a/Be2_cc-pvqz/pes_e2.dat b/Be2_cc-pvqz/pes_e2.dat new file mode 100644 index 0000000..2b05c5c --- /dev/null +++ b/Be2_cc-pvqz/pes_e2.dat @@ -0,0 +1,49 @@ +2.0 -29.25304664 +2.1 -29.25923021 +2.2 -29.26313249 +2.3 -29.26547542 +2.4 -29.26677968 +2.5 -29.26741964 +2.6 -29.26766058 +2.7 -29.26768810 +2.8 -29.26762932 +2.9 -29.26756124 +3.0 -29.26751604 +3.1 -29.26749489 +3.2 -29.26749006 +3.3 -29.26749371 +3.4 -29.26750087 +3.5 -29.26750804 +3.6 -29.26751269 +3.7 -29.26751329 +3.8 -29.26750932 +3.9 -29.26750058 +4.0 -29.26748751 +4.1 -29.26747084 +4.2 -29.26745145 +4.3 -29.26743027 +4.4 -29.26740807 +4.5 -29.26738580 +4.6 -29.26736391 +4.7 -29.26734287 +4.8 -29.26732282 +4.9 -29.26730397 +5.0 -29.26728624 +5.1 -29.26726964 +5.2 -29.26725406 +5.3 -29.26723938 +5.4 -29.26722562 +5.5 -29.26721277 +5.6 -29.26720063 +5.7 -29.26718932 +5.8 -29.26717885 +5.9 -29.26716900 +6.0 -29.26716000 +6.5 -29.26712385 +7.0 -29.26709989 +7.5 -29.26708402 +8.0 -29.26707377 +8.5 -29.26706741 +9.0 -29.26706349 +9.5 -29.26706110 +10.0 -29.26705956 diff --git a/Be2_cc-pvqz/pes_e3.dat b/Be2_cc-pvqz/pes_e3.dat new file mode 100644 index 0000000..b1e1d95 --- /dev/null +++ b/Be2_cc-pvqz/pes_e3.dat @@ -0,0 +1,49 @@ +2.0 -29.25955508 +2.1 -29.26537695 +2.2 -29.26889672 +2.3 -29.27084093 +2.4 -29.27173825 +2.5 -29.27197386 +2.6 -29.27182364 +2.7 -29.27148221 +2.8 -29.27108257 +2.9 -29.27070495 +3.0 -29.27038178 +3.1 -29.27011354 +3.2 -29.26988972 +3.3 -29.26970025 +3.4 -29.26953730 +3.5 -29.26939513 +3.6 -29.26926819 +3.7 -29.26915377 +3.8 -29.26904907 +3.9 -29.26895239 +4.0 -29.26886272 +4.1 -29.26877946 +4.2 -29.26870232 +4.3 -29.26863114 +4.4 -29.26856588 +4.5 -29.26850641 +4.6 -29.26845850 +4.7 -29.26840416 +4.8 -29.26836073 +4.9 -29.26832187 +5.0 -29.26825725 +5.1 -29.26825581 +5.2 -29.26822767 +5.3 -29.26820226 +5.4 -29.26817924 +5.5 -29.26815832 +5.6 -29.26813929 +5.7 -29.26812196 +5.8 -29.26810617 +5.9 -29.26809179 +6.0 -29.26807869 +6.5 -29.26802868 +7.0 -29.26799695 +7.5 -29.26797659 +8.0 -29.26796364 +8.5 -29.26795555 +9.0 -29.26795056 +9.5 -29.26794741 +10.0 -29.26794536 diff --git a/Be2_cc-pvqz/pes_e4.dat b/Be2_cc-pvqz/pes_e4.dat new file mode 100644 index 0000000..c064e59 --- /dev/null +++ b/Be2_cc-pvqz/pes_e4.dat @@ -0,0 +1,49 @@ +2.0 -29.27467760 +2.1 -29.27971992 +2.2 -29.28177255 +2.3 -29.28399479 +2.4 -29.28444822 +2.5 -29.28433793 +2.6 -29.28392728 +2.7 -29.28339241 +2.8 -29.28258758 +2.9 -29.28240681 +3.0 -29.28204170 +3.1 -29.28175796 +3.2 -29.28153690 +3.3 -29.28136157 +3.4 -29.28121622 +3.5 -29.28109638 +3.6 -29.28099212 +3.7 -29.28089974 +3.8 -29.28081585 +3.9 -29.28073719 +4.0 -29.28072594 +4.1 -29.28059537 +4.2 -29.28053094 +4.3 -29.28047078 +4.4 -29.28041544 +4.5 -29.28036469 +4.6 -29.28031796 +4.7 -29.28022815 +4.8 -29.28023714 +4.9 -29.28020309 +5.0 -29.28017180 +5.1 -29.28014396 +5.2 -29.28009205 +5.3 -29.28017189 +5.4 -29.28007453 +5.5 -29.28005545 +5.6 -29.28003756 +5.7 -29.28002161 +5.8 -29.28000663 +5.9 -29.27999302 +6.0 -29.27998082 +6.5 -29.27993307 +7.0 -29.27990233 +7.5 -29.27988248 +8.0 -29.27986987 +8.5 -29.27986204 +9.0 -29.27985718 +9.5 -29.27985417 +10.0 -29.27985222 diff --git a/Be2_cc-pvqz/pes_fci.dat b/Be2_cc-pvqz/pes_fci.dat new file mode 100644 index 0000000..7a01ce7 --- /dev/null +++ b/Be2_cc-pvqz/pes_fci.dat @@ -0,0 +1,34 @@ +2.0 -29.27501651 +2.1 -29.28033743 +2.3 -29.28453700 +2.4 -29.28497101 +2.5 -29.28450457 +2.6 -29.28440891 +2.7 -29.28353353 +2.9 -29.28285439 +3.0 -29.35272389 +3.1 -29.28171106 +3.2 -29.28210574 +3.3 -29.28146388 +3.4 -29.28086357 +3.6 -29.28141820 +3.7 -29.28131664 +3.8 -29.28123060 +3.9 -29.28114878 +4.0 -29.28087057 +4.2 -29.28093999 +4.3 -29.28073328 +4.4 -29.28061922 +4.5 -29.28035365 +4.6 -29.28066264 +5.2 -29.28052103 +5.4 -29.28026128 +5.5 -29.28044619 +5.9 -29.28016097 +6.0 -29.28079079 +7.0 -29.28030295 +7.5 -29.28028287 +8.0 -29.28027008 +9.0 -29.28025562 +9.5 -29.28012688 +10.0 -29.28025223 diff --git a/Be2_cc-pvqz/pes_rhf.dat b/Be2_cc-pvqz/pes_rhf.dat new file mode 100644 index 0000000..56fa879 --- /dev/null +++ b/Be2_cc-pvqz/pes_rhf.dat @@ -0,0 +1,49 @@ +2.0 -29.1100558306 +2.1 -29.1187462066 +2.2 -29.1249589936 +2.3 -29.1294211957 +2.4 -29.1326610658 +2.5 -29.1350561182 +2.6 -29.1368708616 +2.7 -29.1382866764 +2.8 -29.1394252026 +2.9 -29.1403662779 +3.0 -29.1411614515 +3.1 -29.1418438384 +3.2 -29.1424349518 +3.3 -29.1429492334 +3.4 -29.1433969502 +3.5 -29.1437859704 +3.6 -29.1441227966 +3.7 -29.1444131296 +3.8 -29.1446621502 +3.9 -29.1448746432 +4.0 -29.1450550407 +4.1 -29.1452074289 +4.2 -29.1453355437 +4.3 -29.1454427665 +4.4 -29.1455321249 +4.5 -29.1456063016 +4.6 -29.1456676489 +4.7 -29.1457182108 +4.8 -29.1457597478 +4.9 -29.1457937651 +5.0 -29.1458215415 +5.1 -29.1458441566 +5.2 -29.1458625175 +5.3 -29.1458773825 +5.4 -29.1458893831 +5.5 -29.1458990433 +5.6 -29.1459067968 +5.7 -29.1459130014 +5.8 -29.1459179518 +5.9 -29.1459218899 +6.0 -29.1459250140 +6.5 -29.1459331293 +7.0 -29.1459355342 +7.5 -29.1459362075 +8.0 -29.1459363632 +8.5 -29.1459363589 +9.0 -29.1459363062 +9.5 -29.1459362512 +10.0 -29.1459362127 diff --git a/Be2_cc-pvtz/pes.zip b/Be2_cc-pvtz/pes.zip new file mode 100644 index 0000000..1538c41 Binary files /dev/null and b/Be2_cc-pvtz/pes.zip differ diff --git a/Be2_cc-pvtz/pes_CIo1.5.dat b/Be2_cc-pvtz/pes_CIo1.5.dat new file mode 100644 index 0000000..cdd871d --- /dev/null +++ b/Be2_cc-pvtz/pes_CIo1.5.dat @@ -0,0 +1,49 @@ +2.0 -29.19290466 +2.1 -29.19732091 +2.2 -29.19905831 +2.3 -29.19893582 +2.4 -29.19761960 +2.5 -29.19563964 +2.6 -29.19338611 +2.7 -29.19111439 +2.8 -29.18897454 +2.9 -29.18704252 +3.0 -29.18535234 +3.1 -29.18387942 +3.2 -29.18264567 +3.3 -29.18160522 +3.4 -29.18072911 +3.5 -29.17998972 +3.6 -29.17936325 +3.7 -29.17882936 +3.8 -29.17837161 +3.9 -29.17798490 +4.0 -29.17761919 +4.1 -29.17731087 +4.2 -29.17703427 +4.3 -29.17678456 +4.4 -29.17655701 +4.5 -29.17634831 +4.6 -29.17615575 +4.7 -29.17597696 +4.8 -29.17581009 +4.9 -29.17565363 +5.0 -29.17550638 +5.1 -29.17536733 +5.2 -29.17523586 +5.3 -29.17511141 +5.4 -29.17499357 +5.5 -29.17488209 +5.6 -29.17477662 +5.7 -29.17467684 +5.8 -29.17458244 +5.9 -29.17449313 +6.0 -29.17440844 +6.5 -29.17404423 +7.0 -29.17375331 +7.5 -29.17351338 +8.0 -29.17331151 +8.5 -29.17313887 +9.0 -29.17298898 +9.5 -29.17285740 +10.0 -29.17274078 diff --git a/Be2_cc-pvtz/pes_CIo1.dat b/Be2_cc-pvtz/pes_CIo1.dat new file mode 100644 index 0000000..11015d6 --- /dev/null +++ b/Be2_cc-pvtz/pes_CIo1.dat @@ -0,0 +1,49 @@ +2.0 -29.15680137 +2.1 -29.16269349 +2.2 -29.16602767 +2.3 -29.16763867 +2.4 -29.16819832 +2.5 -29.16821586 +2.6 -29.16801270 +2.7 -29.16773302 +2.8 -29.16740670 +2.9 -29.16704756 +3.0 -29.16670707 +3.1 -29.16630515 +3.2 -29.16605842 +3.3 -29.16586312 +3.4 -29.16571669 +3.5 -29.16561174 +3.6 -29.16554360 +3.7 -29.16550872 +3.8 -29.16550580 +3.9 -29.16559433 +4.0 -29.16548791 +4.1 -29.16550840 +4.2 -29.16552177 +4.3 -29.16552703 +4.4 -29.16552435 +4.5 -29.16551328 +4.6 -29.16549308 +4.7 -29.16546317 +4.8 -29.16542357 +4.9 -29.16537472 +5.0 -29.16531772 +5.1 -29.16525396 +5.2 -29.16518559 +5.3 -29.16511465 +5.4 -29.16504322 +5.5 -29.16497334 +5.6 -29.16490638 +5.7 -29.16484325 +5.8 -29.16478451 +5.9 -29.16473041 +6.0 -29.16468047 +6.5 -29.16447801 +7.0 -29.16431089 +7.5 -29.16415699 +8.0 -29.16402076 +8.5 -29.16390459 +9.0 -29.16380564 +9.5 -29.16372010 +10.0 -29.16364494 diff --git a/Be2_cc-pvtz/pes_CIo2.5.dat b/Be2_cc-pvtz/pes_CIo2.5.dat new file mode 100644 index 0000000..94abbee --- /dev/null +++ b/Be2_cc-pvtz/pes_CIo2.5.dat @@ -0,0 +1,49 @@ +2.0 -29.24183590 +2.1 -29.24706977 +2.2 -29.24983513 +2.3 -29.25088573 +2.4 -29.25084170 +2.5 -29.25019493 +2.6 -29.24929053 +2.7 -29.24833659 +2.8 -29.24744140 +2.9 -29.24665311 +3.0 -29.24598711 +3.1 -29.24543455 +3.2 -29.24499119 +3.3 -29.24463532 +3.4 -29.24434970 +3.5 -29.24411901 +3.6 -29.24393081 +3.7 -29.24377539 +3.8 -29.24364538 +3.9 -29.24353736 +4.0 -29.24343698 +4.1 -29.24335259 +4.2 -29.24327703 +4.3 -29.24320831 +4.4 -29.24314488 +4.5 -29.24308555 +4.6 -29.24302931 +4.7 -29.24297553 +4.8 -29.24292383 +4.9 -29.24287395 +5.0 -29.24282587 +5.1 -29.24277957 +5.2 -29.24273514 +5.3 -29.24269263 +5.4 -29.24265215 +5.5 -29.24261371 +5.6 -29.24257740 +5.7 -29.24254319 +5.8 -29.24251105 +5.9 -29.24248098 +6.0 -29.24245285 +6.5 -29.24233919 +7.0 -29.24226314 +7.5 -29.24221500 +8.0 -29.24218552 +8.5 -29.24216715 +9.0 -29.24215485 +9.5 -29.24214580 +10.0 -29.24213862 diff --git a/Be2_cc-pvtz/pes_CIo2.dat b/Be2_cc-pvtz/pes_CIo2.dat new file mode 100644 index 0000000..9aa296a --- /dev/null +++ b/Be2_cc-pvtz/pes_CIo2.dat @@ -0,0 +1,49 @@ +2.0 -29.23270302 +2.1 -29.23856902 +2.2 -29.24194618 +2.3 -29.24358359 +2.4 -29.24409734 +2.5 -29.24397610 +2.6 -29.24356028 +2.7 -29.24305169 +2.8 -29.24255367 +2.9 -29.24211377 +3.0 -29.24175080 +3.1 -29.24146008 +3.2 -29.24124691 +3.3 -29.24109239 +3.4 -29.24098327 +3.5 -29.24090725 +3.6 -29.24085447 +3.7 -29.24081769 +3.8 -29.24079160 +3.9 -29.24077566 +4.0 -29.24075273 +4.1 -29.24073751 +4.2 -29.24072196 +4.3 -29.24070520 +4.4 -29.24068653 +4.5 -29.24066577 +4.6 -29.24064262 +4.7 -29.24061718 +4.8 -29.24058979 +4.9 -29.24056072 +5.0 -29.24053047 +5.1 -29.24049949 +5.2 -29.24046823 +5.3 -29.24043711 +5.4 -29.24040653 +5.5 -29.24037673 +5.6 -29.24034805 +5.7 -29.24032059 +5.8 -29.24029452 +5.9 -29.24026991 +6.0 -29.24024676 +6.5 -29.24015306 +7.0 -29.24009206 +7.5 -29.24005600 +8.0 -29.24003602 +8.5 -29.24002481 +9.0 -29.24001791 +9.5 -29.24001306 +10.0 -29.24000937 diff --git a/Be2_cc-pvtz/pes_CIo3.5.dat b/Be2_cc-pvtz/pes_CIo3.5.dat new file mode 100644 index 0000000..b0f7785 --- /dev/null +++ b/Be2_cc-pvtz/pes_CIo3.5.dat @@ -0,0 +1,49 @@ +2.0 -29.24629428 +2.1 -29.25135444 +2.2 -29.25397511 +2.3 -29.25490724 +2.4 -29.25477528 +2.5 -29.25407706 +2.6 -29.25316023 +2.7 -29.25223047 +2.8 -29.25138980 +2.9 -29.25067753 +3.0 -29.25009841 +3.1 -29.24963950 +3.2 -29.24928292 +3.3 -29.24900761 +3.4 -29.24879528 +3.5 -29.24863026 +3.6 -29.24850019 +3.7 -29.24839572 +3.8 -29.24830967 +3.9 -29.24823726 +4.0 -29.24817355 +4.1 -29.24811723 +4.2 -29.24806584 +4.3 -29.24801797 +4.4 -29.24797259 +4.5 -29.24792896 +4.6 -29.24788662 +4.7 -29.24784526 +4.8 -29.24780478 +4.9 -29.24776513 +5.0 -29.24772643 +5.1 -29.24768878 +5.2 -29.24765233 +5.3 -29.24761721 +5.4 -29.24758355 +5.5 -29.24755142 +5.6 -29.24752089 +5.7 -29.24749200 +5.8 -29.24746475 +5.9 -29.24743915 +6.0 -29.24741516 +6.5 -29.24731831 +7.0 -29.24725530 +7.5 -29.24721797 +8.0 -29.24719758 +8.5 -29.24718680 +9.0 -29.24718096 +9.5 -29.24717753 +10.0 -29.24717532 diff --git a/Be2_cc-pvtz/pes_CIo3.dat b/Be2_cc-pvtz/pes_CIo3.dat new file mode 100644 index 0000000..3530165 --- /dev/null +++ b/Be2_cc-pvtz/pes_CIo3.dat @@ -0,0 +1,49 @@ +2.0 -29.24547425 +2.1 -29.25056835 +2.2 -29.25322459 +2.3 -29.25419599 +2.4 -29.25410639 +2.5 -29.25345194 +2.6 -29.25257771 +2.7 -29.25168566 +2.8 -29.25087340 +2.9 -29.25017827 +3.0 -29.24960901 +3.1 -29.24914436 +3.2 -29.24878877 +3.3 -29.24851329 +3.4 -29.24830092 +3.5 -29.24813698 +3.6 -29.24800979 +3.7 -29.24791038 +3.8 -29.24783197 +3.9 -29.24777578 +4.0 -29.24770963 +4.1 -29.24766312 +4.2 -29.24762081 +4.3 -29.24758128 +4.4 -29.24754352 +4.5 -29.24750684 +4.6 -29.24747075 +4.7 -29.24743487 +4.8 -29.24739908 +4.9 -29.24736335 +5.0 -29.24732781 +5.1 -29.24729260 +5.2 -29.24725804 +5.3 -29.24722440 +5.4 -29.24719195 +5.5 -29.24716092 +5.6 -29.24713155 +5.7 -29.24710389 +5.8 -29.24707802 +5.9 -29.24705398 +6.0 -29.24703166 +6.5 -29.24694389 +7.0 -29.24688762 +7.5 -29.24685355 +8.0 -29.24683437 +8.5 -29.24682402 +9.0 -29.24681828 +9.5 -29.24681485 +10.0 -29.24681260 diff --git a/Be2_cc-pvtz/pes_CIo4.dat b/Be2_cc-pvtz/pes_CIo4.dat new file mode 100644 index 0000000..c2fab86 --- /dev/null +++ b/Be2_cc-pvtz/pes_CIo4.dat @@ -0,0 +1,49 @@ +2.0 -29.24671135 +2.1 -29.25177799 +2.2 -29.25440428 +2.3 -29.25533964 +2.4 -29.25520635 +2.5 -29.25450585 +2.6 -29.25358478 +2.7 -29.25265187 +2.8 -29.25180930 +2.9 -29.25109596 +3.0 -29.25051594 +3.1 -29.25005697 +3.2 -29.24970040 +3.3 -29.24942528 +3.4 -29.24921302 +3.5 -29.24904833 +3.6 -29.24891852 +3.7 -29.24881427 +3.8 -29.24872824 +3.9 -29.24865612 +4.0 -29.24859302 +4.1 -29.24853703 +4.2 -29.24848611 +4.3 -29.24843860 +4.4 -29.24839345 +4.5 -29.24835005 +4.6 -29.24830784 +4.7 -29.24826639 +4.8 -29.24822586 +4.9 -29.24818610 +5.0 -29.24814709 +5.1 -29.24810908 +5.2 -29.24807224 +5.3 -29.24803669 +5.4 -29.24800264 +5.5 -29.24797034 +5.6 -29.24793902 +5.7 -29.24790965 +5.8 -29.24788192 +5.9 -29.24785583 +6.0 -29.24783152 +6.5 -29.24773280 +7.0 -29.24766865 +7.5 -29.24763086 +8.0 -29.24761036 +8.5 -29.24759974 +9.0 -29.24759413 +9.5 -29.24759094 +10.0 -29.24758913 diff --git a/Be2_cc-pvtz/pes_fci.dat b/Be2_cc-pvtz/pes_fci.dat new file mode 100644 index 0000000..328cdd6 --- /dev/null +++ b/Be2_cc-pvtz/pes_fci.dat @@ -0,0 +1,49 @@ +2.0 -29.24679227 +2.1 -29.25185309 +2.2 -29.25447439 +2.3 -29.25540426 +2.4 -29.25526692 +2.5 -29.25456094 +2.6 -29.25363653 +2.7 -29.25270034 +2.8 -29.25185520 +2.9 -29.25114036 +3.0 -29.25055956 +3.1 -29.25010042 +3.2 -29.24974337 +3.3 -29.24946793 +3.4 -29.24925551 +3.5 -29.24909047 +3.6 -29.24896047 +3.7 -29.24885593 +3.8 -29.24876987 +3.9 -29.24869710 +4.0 -29.24863399 +4.1 -29.24857798 +4.2 -29.24852630 +4.3 -29.24847838 +4.4 -29.24843294 +4.5 -29.24838917 +4.6 -29.24834669 +4.7 -29.24830600 +4.8 -29.24826425 +4.9 -29.24822419 +5.0 -29.24818507 +5.1 -29.24814699 +5.2 -29.24810996 +5.3 -29.24807434 +5.4 -29.24804018 +5.5 -29.24800747 +5.6 -29.24797637 +5.7 -29.24794697 +5.8 -29.24791919 +5.9 -29.24789333 +6.0 -29.24786848 +6.5 -29.24776933 +7.0 -29.24770480 +7.5 -29.24766687 +8.0 -29.24764631 +8.5 -29.24763570 +9.0 -29.24763009 +9.5 -29.24762699 +10.0 -29.24762503 diff --git a/Be2_cc-pvtz/pes_ooCIo1.dat b/Be2_cc-pvtz/pes_ooCIo1.dat new file mode 100644 index 0000000..1981a88 --- /dev/null +++ b/Be2_cc-pvtz/pes_ooCIo1.dat @@ -0,0 +1,7 @@ +2.0 -29.1966080358420 +2.1 -29.2015506409204 +2.2 -29.2038232313575 +2.3 -29.1993470332241 +2.4 -29.2033532918323 +2.5 -29.2134393947822 +2.6 -29.2166098791931 diff --git a/Be2_cc-pvtz/pes_pccd.dat b/Be2_cc-pvtz/pes_pccd.dat new file mode 100644 index 0000000..a1062a2 --- /dev/null +++ b/Be2_cc-pvtz/pes_pccd.dat @@ -0,0 +1,49 @@ +2.0 -29.1569889125444 +2.1 -29.1627150267587 +2.2 -29.1659809771929 +2.3 -29.1676029479071 +2.4 -29.1682276541623 +2.5 -29.1683367833065 +2.6 -29.1682288177147 +2.7 -29.1680305398876 +2.8 -29.1677638767348 +2.9 -29.1674426134296 +3.0 -29.1671232618409 +3.1 -29.1667260270070 +3.2 -29.1664805804671 +3.3 -29.1662818809762 +3.4 -29.1661292739500 +3.5 -29.1660165806612 +3.6 -29.1659402485402 +3.7 -29.1658973570366 +3.8 -29.1658870081306 +3.9 -29.1659702024032 +4.0 -29.1658546244764 +4.1 -29.1658690303338 +4.2 -29.1658767645368 +4.3 -29.1658765278468 +4.4 -29.1658686619990 +4.5 -29.1658525812633 +4.6 -29.1658274665625 +4.7 -29.1657927853354 +4.8 -29.1657486102733 +4.9 -29.1656951661632 +5.0 -29.1656336826992 +5.1 -29.1655656054971 +5.2 -29.1654930506143 +5.3 -29.1654180409261 +5.4 -29.1653427540641 +5.5 -29.1652691601236 +5.6 -29.1651987174597 +5.7 -29.1651323468115 +5.8 -29.1650704532893 +5.9 -29.1650134978836 +6.0 -29.1649607582946 +6.5 -29.1647465773334 +7.0 -29.1645699169897 +7.5 -29.1644080414046 +8.0 -29.1642650998649 +8.5 -29.1641432185135 +9.0 -29.1640394965671 +9.5 -29.1639498368800 +10.0 -29.1638711114615 diff --git a/Be2_cc-pvtz/pes_rhf.dat b/Be2_cc-pvtz/pes_rhf.dat new file mode 100644 index 0000000..6fefc3e --- /dev/null +++ b/Be2_cc-pvtz/pes_rhf.dat @@ -0,0 +1,49 @@ +2.0 -29.1094875613 +2.1 -29.1182951493 +2.2 -29.1245913786 +2.3 -29.1291111139 +2.4 -29.1323895047 +2.5 -29.1348098796 +2.6 -29.1366412239 +2.7 -29.1380679866 +2.8 -29.1392137494 +2.9 -29.1401596081 +3.0 -29.1409579707 +3.1 -29.1416425238 +3.2 -29.1422351488 +3.3 -29.1427505283 +3.4 -29.1431990900 +3.5 -29.1435888078 +3.6 -29.1439262515 +3.7 -29.1442171639 +3.8 -29.1444667522 +3.9 -29.1446798186 +4.0 -29.1448608055 +4.1 -29.1450138022 +4.2 -29.1451425402 +4.3 -29.1452503893 +4.4 -29.1453403608 +4.5 -29.1454151191 +4.6 -29.1454770003 +4.7 -29.1455280357 +4.8 -29.1455699782 +4.9 -29.1456043302 +5.0 -29.1456323715 +5.1 -29.1456551860 +5.2 -29.1456736871 +5.3 -29.1456886414 +5.4 -29.1457006894 +5.5 -29.1457103645 +5.6 -29.1457181093 +5.7 -29.1457242895 +5.8 -29.1457292066 +5.9 -29.1457331076 +6.0 -29.1457361944 +6.5 -29.1457441675 +7.0 -29.1457464955 +7.5 -29.1457471086 +8.0 -29.1457471978 +8.5 -29.1457471340 +9.0 -29.1457470494 +9.5 -29.1457469890 +10.0 -29.1457469569 diff --git a/Be2_cc-pvtz/pes_s0.e2.dat b/Be2_cc-pvtz/pes_s0.e2.dat new file mode 100644 index 0000000..b28b8b5 --- /dev/null +++ b/Be2_cc-pvtz/pes_s0.e2.dat @@ -0,0 +1,49 @@ +2.0 -29.15469917 +2.1 -29.16072959 +2.2 -29.16426714 +2.3 -29.16612675 +2.4 -29.16695323 +2.5 -29.16722822 +2.6 -29.16725383 +2.7 -29.16716358 +2.8 -29.16698649 +2.9 -29.16674071 +3.0 -29.16648409 +3.1 -29.16614231 +3.2 -29.16593924 +3.3 -29.16577523 +3.4 -29.16565101 +3.5 -29.16556171 +3.6 -29.16550472 +3.7 -29.16547786 +3.8 -29.16548074 +3.9 -29.16557337 +4.0 -29.16547038 +4.1 -29.16549325 +4.2 -29.16550862 +4.3 -29.16551536 +4.4 -29.16551392 +4.5 -29.16550383 +4.6 -29.16548438 +4.7 -29.16545512 +4.8 -29.16541616 +4.9 -29.16536777 +5.0 -29.16531118 +5.1 -29.16524784 +5.2 -29.16517985 +5.3 -29.16510922 +5.4 -29.16503810 +5.5 -29.16496845 +5.6 -29.16490172 +5.7 -29.16483883 +5.8 -29.16478020 +5.9 -29.16472629 +6.0 -29.16467641 +6.5 -29.16447422 +7.0 -29.16430712 +7.5 -29.16415326 +8.0 -29.16401705 +8.5 -29.16390080 +9.0 -29.16380186 +9.5 -29.16371630 +10.0 -29.16364116 diff --git a/Be2_cc-pvtz/pes_s0.e3.dat b/Be2_cc-pvtz/pes_s0.e3.dat new file mode 100644 index 0000000..b28b8b5 --- /dev/null +++ b/Be2_cc-pvtz/pes_s0.e3.dat @@ -0,0 +1,49 @@ +2.0 -29.15469917 +2.1 -29.16072959 +2.2 -29.16426714 +2.3 -29.16612675 +2.4 -29.16695323 +2.5 -29.16722822 +2.6 -29.16725383 +2.7 -29.16716358 +2.8 -29.16698649 +2.9 -29.16674071 +3.0 -29.16648409 +3.1 -29.16614231 +3.2 -29.16593924 +3.3 -29.16577523 +3.4 -29.16565101 +3.5 -29.16556171 +3.6 -29.16550472 +3.7 -29.16547786 +3.8 -29.16548074 +3.9 -29.16557337 +4.0 -29.16547038 +4.1 -29.16549325 +4.2 -29.16550862 +4.3 -29.16551536 +4.4 -29.16551392 +4.5 -29.16550383 +4.6 -29.16548438 +4.7 -29.16545512 +4.8 -29.16541616 +4.9 -29.16536777 +5.0 -29.16531118 +5.1 -29.16524784 +5.2 -29.16517985 +5.3 -29.16510922 +5.4 -29.16503810 +5.5 -29.16496845 +5.6 -29.16490172 +5.7 -29.16483883 +5.8 -29.16478020 +5.9 -29.16472629 +6.0 -29.16467641 +6.5 -29.16447422 +7.0 -29.16430712 +7.5 -29.16415326 +8.0 -29.16401705 +8.5 -29.16390080 +9.0 -29.16380186 +9.5 -29.16371630 +10.0 -29.16364116 diff --git a/Be2_cc-pvtz/pes_s0.e4.dat b/Be2_cc-pvtz/pes_s0.e4.dat new file mode 100644 index 0000000..a61327f --- /dev/null +++ b/Be2_cc-pvtz/pes_s0.e4.dat @@ -0,0 +1,49 @@ +2.0 -29.15719868 +2.1 -29.16290937 +2.2 -29.16616220 +2.3 -29.16777222 +2.4 -29.16838567 +2.5 -29.16848411 +2.6 -29.16836610 +2.7 -29.16815852 +2.8 -29.16788342 +2.9 -29.16755463 +3.0 -29.16722866 +3.1 -29.16682584 +3.2 -29.16657570 +3.3 -29.16637316 +3.4 -29.16621740 +3.5 -29.16610208 +3.6 -29.16602351 +3.7 -29.16597868 +3.8 -29.16596664 +3.9 -29.16604831 +4.0 -29.16593148 +4.1 -29.16594471 +4.2 -29.16595140 +4.3 -29.16595022 +4.4 -29.16594149 +4.5 -29.16592461 +4.6 -29.16589873 +4.7 -29.16586332 +4.8 -29.16581844 +4.9 -29.16576431 +5.0 -29.16570217 +5.1 -29.16563345 +5.2 -29.16556028 +5.3 -29.16548469 +5.4 -29.16540884 +5.5 -29.16533470 +5.6 -29.16526375 +5.7 -29.16519688 +5.8 -29.16513452 +5.9 -29.16507712 +6.0 -29.16502396 +6.5 -29.16480794 +7.0 -29.16462985 +7.5 -29.16446686 +8.0 -29.16432303 +8.5 -29.16420044 +9.0 -29.16409612 +9.5 -29.16400594 +10.0 -29.16392675 diff --git a/Be2_cc-pvtz/pes_s2.e2.dat b/Be2_cc-pvtz/pes_s2.e2.dat new file mode 100644 index 0000000..348133e --- /dev/null +++ b/Be2_cc-pvtz/pes_s2.e2.dat @@ -0,0 +1,49 @@ +2.0 -29.19290466 +2.1 -29.19732091 +2.2 -29.19905831 +2.3 -29.19893582 +2.4 -29.19761956 +2.5 -29.19563964 +2.6 -29.19338611 +2.7 -29.19111439 +2.8 -29.18897454 +2.9 -29.18704252 +3.0 -29.18535234 +3.1 -29.18387942 +3.2 -29.18264577 +3.3 -29.18160514 +3.4 -29.18072911 +3.5 -29.17998972 +3.6 -29.17936325 +3.7 -29.17882936 +3.8 -29.17837161 +3.9 -29.17798521 +4.0 -29.17761919 +4.1 -29.17731087 +4.2 -29.17703427 +4.3 -29.17678444 +4.4 -29.17655682 +4.5 -29.17634831 +4.6 -29.17615575 +4.7 -29.17597697 +4.8 -29.17581009 +4.9 -29.17565363 +5.0 -29.17550637 +5.1 -29.17536733 +5.2 -29.17523586 +5.3 -29.17511141 +5.4 -29.17499357 +5.5 -29.17488209 +5.6 -29.17477662 +5.7 -29.17467684 +5.8 -29.17458244 +5.9 -29.17449313 +6.0 -29.17440844 +6.5 -29.17404423 +7.0 -29.17375331 +7.5 -29.17351338 +8.0 -29.17331151 +8.5 -29.17313887 +9.0 -29.17298898 +9.5 -29.17285740 +10.0 -29.17274078 diff --git a/Be2_cc-pvtz/pes_s2.e3.dat b/Be2_cc-pvtz/pes_s2.e3.dat new file mode 100644 index 0000000..0c342a5 --- /dev/null +++ b/Be2_cc-pvtz/pes_s2.e3.dat @@ -0,0 +1,49 @@ +2.0 -29.19403222 +2.1 -29.19843967 +2.2 -29.20015377 +2.3 -29.19998717 +2.4 -29.19860834 +2.5 -29.19655407 +2.6 -29.19422119 +2.7 -29.19186903 +2.8 -29.18964990 +2.9 -29.18764215 +3.0 -29.18588180 +3.1 -29.18434564 +3.2 -29.18305643 +3.3 -29.18196753 +3.4 -29.18105014 +3.5 -29.18027594 +3.6 -29.17962032 +3.7 -29.17906207 +3.8 -29.17858397 +3.9 -29.17818048 +4.0 -29.17779991 +4.1 -29.17747937 +4.2 -29.17719249 +4.3 -29.17693356 +4.4 -29.17669816 +4.5 -29.17648261 +4.6 -29.17628398 +4.7 -29.17609978 +4.8 -29.17592807 +4.9 -29.17576723 +5.0 -29.17561604 +5.1 -29.17547341 +5.2 -29.17533868 +5.3 -29.17521127 +5.4 -29.17509073 +5.5 -29.17497677 +5.6 -29.17486904 +5.7 -29.17476718 +5.8 -29.17467088 +5.9 -29.17457983 +6.0 -29.17449353 +6.5 -29.17412283 +7.0 -29.17382727 +7.5 -29.17358388 +8.0 -29.17337935 +8.5 -29.17320465 +9.0 -29.17305310 +9.5 -29.17292018 +10.0 -29.17280243 diff --git a/Be2_cc-pvtz/pes_s2.e4.dat b/Be2_cc-pvtz/pes_s2.e4.dat new file mode 100644 index 0000000..1334177 --- /dev/null +++ b/Be2_cc-pvtz/pes_s2.e4.dat @@ -0,0 +1,49 @@ +2.0 -29.20057041 +2.1 -29.20423331 +2.2 -29.20524533 +2.3 -29.20442606 +2.4 -29.20245818 +2.5 -29.19989060 +2.6 -29.19712339 +2.7 -29.19441021 +2.8 -29.19189336 +2.9 -29.18964149 +3.0 -29.18768279 +3.1 -29.18598304 +3.2 -29.18456346 +3.3 -29.18336801 +3.4 -29.18236284 +3.5 -29.18151559 +3.6 -29.18079860 +3.7 -29.18018833 +3.8 -29.17966577 +3.9 -29.17922495 +4.0 -29.17880885 +4.1 -29.17845863 +4.2 -29.17814534 +4.3 -29.17786268 +4.4 -29.17760587 +4.5 -29.17737091 +4.6 -29.17715456 +4.7 -29.17695411 +4.8 -29.17676741 +4.9 -29.17659270 +5.0 -29.17642861 +5.1 -29.17627397 +5.2 -29.17612802 +5.3 -29.17599013 +5.4 -29.17585977 +5.5 -29.17573663 +5.6 -29.17562030 +5.7 -29.17551037 +5.8 -29.17540650 +5.9 -29.17530835 +6.0 -29.17521535 +6.5 -29.17481618 +7.0 -29.17449816 +7.5 -29.17423640 +8.0 -29.17401661 +8.5 -29.17382905 +9.0 -29.17366652 +9.5 -29.17352404 +10.0 -29.17339790 diff --git a/Be2_cc-pvtz/pes_s4.e2.dat b/Be2_cc-pvtz/pes_s4.e2.dat new file mode 100644 index 0000000..ae038f7 --- /dev/null +++ b/Be2_cc-pvtz/pes_s4.e2.dat @@ -0,0 +1,49 @@ +2.0 -29.22939633 +2.1 -29.23551077 +2.2 -29.23911409 +2.3 -29.24096015 +2.4 -29.24166144 +2.5 -29.24170107 +2.6 -29.24141920 +2.7 -29.24102406 +2.8 -29.24062785 +2.9 -29.24028273 +3.0 -29.24000634 +3.1 -29.23979849 +3.2 -29.23965025 +3.3 -29.23954972 +3.4 -29.23948486 +3.5 -29.23944528 +3.6 -29.23942236 +3.7 -29.23940979 +3.8 -29.23940276 +3.9 -29.23939817 +4.0 -29.23939375 +4.1 -29.23938821 +4.2 -29.23938063 +4.3 -29.23937071 +4.4 -29.23935806 +4.5 -29.23934291 +4.6 -29.23932528 +4.7 -29.23930543 +4.8 -29.23928381 +4.9 -29.23926068 +5.0 -29.23923655 +5.1 -29.23921181 +5.2 -29.23918680 +5.3 -29.23916188 +5.4 -29.23913735 +5.5 -29.23911333 +5.6 -29.23909012 +5.7 -29.23906778 +5.8 -29.23904645 +5.9 -29.23902615 +6.0 -29.23900693 +6.5 -29.23892791 +7.0 -29.23887573 +7.5 -29.23884494 +8.0 -29.23882835 +8.5 -29.23881985 +9.0 -29.23881545 +9.5 -29.23881295 +10.0 -29.23881142 diff --git a/Be2_cc-pvtz/pes_s4.e3.dat b/Be2_cc-pvtz/pes_s4.e3.dat new file mode 100644 index 0000000..fcab331 --- /dev/null +++ b/Be2_cc-pvtz/pes_s4.e3.dat @@ -0,0 +1,49 @@ +2.0 -29.23543214 +2.1 -29.24119327 +2.2 -29.24442446 +2.3 -29.24588221 +2.4 -29.24618525 +2.5 -29.24582497 +2.6 -29.24515092 +2.7 -29.24438039 +2.8 -29.24363240 +2.9 -29.24296330 +3.0 -29.24239270 +3.1 -29.24192025 +3.2 -29.24153589 +3.3 -29.24122580 +3.4 -29.24097580 +3.5 -29.24077319 +3.6 -29.24060733 +3.7 -29.24046974 +3.8 -29.24035376 +3.9 -29.24025442 +4.0 -29.24016783 +4.1 -29.24009122 +4.2 -29.24002247 +4.3 -29.23995968 +4.4 -29.23990173 +4.5 -29.23984761 +4.6 -29.23979655 +4.7 -29.23974802 +4.8 -29.23970172 +4.9 -29.23965739 +5.0 -29.23961495 +5.1 -29.23957439 +5.2 -29.23953569 +5.3 -29.23949888 +5.4 -29.23946398 +5.5 -29.23943095 +5.6 -29.23939983 +5.7 -29.23937058 +5.8 -29.23934313 +5.9 -29.23931748 +6.0 -29.23929353 +6.5 -29.23919780 +7.0 -29.23913615 +7.5 -29.23909970 +8.0 -29.23907965 +8.5 -29.23906894 +9.0 -29.23906307 +9.5 -29.23905960 +10.0 -29.23905738 diff --git a/Be2_cc-pvtz/pes_s4.e4.dat b/Be2_cc-pvtz/pes_s4.e4.dat new file mode 100644 index 0000000..109f349 --- /dev/null +++ b/Be2_cc-pvtz/pes_s4.e4.dat @@ -0,0 +1,49 @@ +2.0 -29.24519668 +2.1 -29.25029835 +2.2 -29.25296264 +2.3 -29.25394259 +2.4 -29.25386142 +2.5 -29.25321448 +2.6 -29.25234624 +2.7 -29.25145867 +2.8 -29.25064966 +2.9 -29.24995696 +3.0 -29.24938926 +3.1 -29.24892613 +3.2 -29.24857105 +3.3 -29.24829575 +3.4 -29.24808324 +3.5 -29.24791895 +3.6 -29.24779124 +3.7 -29.24769112 +3.8 -29.24761193 +3.9 -29.24755457 +4.0 -29.24748803 +4.1 -29.24744064 +4.2 -29.24739751 +4.3 -29.24735722 +4.4 -29.24731875 +4.5 -29.24728145 +4.6 -29.24724478 +4.7 -29.24720840 +4.8 -29.24717223 +4.9 -29.24713611 +5.0 -29.24710027 +5.1 -29.24706485 +5.2 -29.24703010 +5.3 -29.24699631 +5.4 -29.24696377 +5.5 -29.24693263 +5.6 -29.24690317 +5.7 -29.24687543 +5.8 -29.24684947 +5.9 -29.24682535 +6.0 -29.24680292 +6.5 -29.24671467 +7.0 -29.24665796 +7.5 -29.24662358 +8.0 -29.24660412 +8.5 -29.24659353 +9.0 -29.24658767 +9.5 -29.24658401 +10.0 -29.24658162 diff --git a/Be2_cc-pvtz/pes_s6.e3.dat b/Be2_cc-pvtz/pes_s6.e3.dat new file mode 100644 index 0000000..30b2b7d --- /dev/null +++ b/Be2_cc-pvtz/pes_s6.e3.dat @@ -0,0 +1,49 @@ +2.0 -29.23565915 +2.1 -29.24141713 +2.2 -29.24464430 +2.3 -29.24609705 +2.4 -29.24639449 +2.5 -29.24602859 +2.6 -29.24534944 +2.7 -29.24457463 +2.8 -29.24382332 +2.9 -29.24315178 +3.0 -29.24257953 +3.1 -29.24210610 +3.2 -29.24172120 +3.3 -29.24141088 +3.4 -29.24116092 +3.5 -29.24095849 +3.6 -29.24079291 +3.7 -29.24065566 +3.8 -29.24054005 +3.9 -29.24044098 +4.0 -29.24035481 +4.1 -29.24027854 +4.2 -29.24021006 +4.3 -29.24014764 +4.4 -29.24009001 +4.5 -29.24003615 +4.6 -29.23998535 +4.7 -29.23993706 +4.8 -29.23989094 +4.9 -29.23984677 +5.0 -29.23980450 +5.1 -29.23976407 +5.2 -29.23972548 +5.3 -29.23968876 +5.4 -29.23965394 +5.5 -29.23962100 +5.6 -29.23958993 +5.7 -29.23956072 +5.8 -29.23953333 +5.9 -29.23950772 +6.0 -29.23948383 +6.5 -29.23938829 +7.0 -29.23932681 +7.5 -29.23929056 +8.0 -29.23927071 +8.5 -29.23926021 +9.0 -29.23925453 +9.5 -29.23925118 +10.0 -29.23924908 diff --git a/Be2_cc-pvtz/pes_s6.e4.dat b/Be2_cc-pvtz/pes_s6.e4.dat new file mode 100644 index 0000000..94da95e --- /dev/null +++ b/Be2_cc-pvtz/pes_s6.e4.dat @@ -0,0 +1,49 @@ +2.0 -29.24617744 +2.1 -29.25125233 +2.2 -29.25388559 +2.3 -29.25482857 +2.4 -29.25470573 +2.5 -29.25401484 +2.6 -29.25310356 +2.7 -29.25217800 +2.8 -29.25134099 +2.9 -29.25063192 +3.0 -29.25005554 +3.1 -29.24959951 +3.2 -29.24924479 +3.3 -29.24897110 +3.4 -29.24875995 +3.5 -29.24859578 +3.6 -29.24846640 +3.7 -29.24836227 +3.8 -29.24827644 +3.9 -29.24820382 +4.0 -29.24814056 +4.1 -29.24808421 +4.2 -29.24803275 +4.3 -29.24798481 +4.4 -29.24793935 +4.5 -29.24789567 +4.6 -29.24785329 +4.7 -29.24781190 +4.8 -29.24777141 +4.9 -29.24773179 +5.0 -29.24769310 +5.1 -29.24765551 +5.2 -29.24761912 +5.3 -29.24758408 +5.4 -29.24755049 +5.5 -29.24751843 +5.6 -29.24748798 +5.7 -29.24745915 +5.8 -29.24743194 +5.9 -29.24740638 +6.0 -29.24738241 +6.5 -29.24728562 +7.0 -29.24722268 +7.5 -29.24718538 +8.0 -29.24716501 +8.5 -29.24715427 +9.0 -29.24714847 +9.5 -29.24714506 +10.0 -29.24714286 diff --git a/Be2_cc-pvtz/pes_s8.e4.dat b/Be2_cc-pvtz/pes_s8.e4.dat new file mode 100644 index 0000000..52c2a29 --- /dev/null +++ b/Be2_cc-pvtz/pes_s8.e4.dat @@ -0,0 +1,49 @@ +2.0 -29.24649889 +2.1 -29.25158841 +2.2 -29.25423390 +2.3 -29.25518675 +2.4 -29.25506969 +2.5 -29.25438088 +2.6 -29.25347048 +2.7 -29.25254481 +2.8 -29.25170793 +2.9 -29.25099896 +3.0 -29.25042283 +3.1 -29.24996713 +3.2 -29.24961267 +3.3 -29.24933942 +3.4 -29.24912879 +3.5 -29.24896493 +3.6 -29.24883602 +3.7 -29.24873239 +3.8 -29.24864701 +3.9 -29.24857489 +4.0 -29.24851219 +4.1 -29.24845625 +4.2 -29.24840522 +4.3 -29.24835760 +4.4 -29.24831243 +4.5 -29.24826889 +4.6 -29.24822660 +4.7 -29.24818520 +4.8 -29.24814461 +4.9 -29.24810481 +5.0 -29.24806587 +5.1 -29.24802797 +5.2 -29.24799120 +5.3 -29.24795576 +5.4 -29.24792179 +5.5 -29.24788928 +5.6 -29.24785838 +5.7 -29.24782910 +5.8 -29.24780147 +5.9 -29.24777547 +6.0 -29.24775107 +6.5 -29.24765250 +7.0 -29.24758840 +7.5 -29.24755066 +8.0 -29.24753038 +8.5 -29.24751971 +9.0 -29.24751419 +9.5 -29.24751095 +10.0 -29.24750912 diff --git a/Be2_cc-pvtz/plot_error.gnu b/Be2_cc-pvtz/plot_error.gnu new file mode 100644 index 0000000..fdf2f22 --- /dev/null +++ b/Be2_cc-pvtz/plot_error.gnu @@ -0,0 +1,45 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_error.png' + +set xrange[2.0:10.0] +# VIEW 1 +#set logscale y +# VIEW 1 +#set yrange[0.0:0.15] +# VIEW 2 +#set yrange[0.0:0.02] + +set style line 1 dt 1 lw 1 linecolor rgb "gray" +set style line 2 dt 1 lw 1 linecolor rgb "red" +set style line 3 dt 1 lw 1 linecolor rgb "green" +set style line 4 dt 1 lw 1 linecolor rgb "blue" +set style line 5 dt 2 lw 1 linecolor rgb "blue" +set style line 6 dt 1 lw 1 linecolor rgb "orange" + +set xlabel 'Distance (angstrom)' +set ylabel 'Energy error (Hartree)' + +plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \ + '< paste pes_fci.dat pes_s4.e2.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_s6.e3.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_s8.e4.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_CIo1.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo3.dat' using 1:($4-$2) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_CIo3.5.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo4.dat' using 1:($4-$2) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_pccd.dat' using 1:($4-$2) w l ls 6 notitle, \ + '< paste pes_fci.dat pes_fci.dat' using 1:($4-$2) w l ls 2 notitle +# '< paste pes_fci.dat pes_s0.e2.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s2.e2.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s2.e3.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s4.e3.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s0.e4.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s2.e4.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s4.e4.dat' using 1:($4-$2) w l ls 1 notitle, \ + +pause -1 diff --git a/Be2_cc-pvtz/plot_frac.gnu b/Be2_cc-pvtz/plot_frac.gnu new file mode 100644 index 0000000..ecf9b95 --- /dev/null +++ b/Be2_cc-pvtz/plot_frac.gnu @@ -0,0 +1,43 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_frac.png' + +set xrange[2.0:10.0] +# VIEW 1 +#set yrange[0.0:1.0] +# VIEW 2 +set yrange[0.75:1.0] + +set style line 1 dt 1 lw 1 linecolor rgb "gray" +set style line 2 dt 1 lw 1 linecolor rgb "red" +set style line 3 dt 1 lw 1 linecolor rgb "green" +set style line 4 dt 1 lw 1 linecolor rgb "blue" +set style line 5 dt 2 lw 1 linecolor rgb "blue" +set style line 6 dt 1 lw 1 linecolor rgb "orange" + +set xlabel 'Distance (angstrom)' +set ylabel 'Energy error (Hartree)' + +plot '< paste pes_fci.dat pes_rhf.dat pes_rhf.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_s4.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_s6.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_s8.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo1.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo1.5.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo2.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo2.5.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo3.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo3.5.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo4.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_pccd.dat' using 1:(($6-$4)/($2-$4)) w l ls 6 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_fci.dat' using 1:(($6-$4)/($2-$4)) w l ls 2 notitle +# '< paste pes_fci.dat pes_rhf.dat pes_s0.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s2.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s2.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s4.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s0.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s2.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s4.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ + +pause -1 diff --git a/Be2_cc-pvtz/plot_pes.gnu b/Be2_cc-pvtz/plot_pes.gnu new file mode 100644 index 0000000..bf8d392 --- /dev/null +++ b/Be2_cc-pvtz/plot_pes.gnu @@ -0,0 +1,43 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' + +set xrange[2.0:10.0] +# VIEW 1: +#set yrange[-29.26:-29.1] +# VIEW 2: +set yrange[-29.256:-29.235] + +set style line 1 dt 1 lw 1 linecolor rgb "gray" +set style line 2 dt 1 lw 1 linecolor rgb "red" +set style line 3 dt 1 lw 1 linecolor rgb "green" +set style line 4 dt 1 lw 1 linecolor rgb "blue" +set style line 5 dt 2 lw 1 linecolor rgb "blue" +set style line 6 dt 1 lw 1 linecolor rgb "orange" + +set xlabel 'Distance (angstrom)' +set ylabel 'Energy (Hartree)' + +plot 'pes_rhf.dat' w l ls 1 notitle, \ + 'pes_s4.e2.dat' w l ls 3 notitle, \ + 'pes_s6.e3.dat' w l ls 3 notitle, \ + 'pes_CIo1.dat' w l ls 5 notitle, \ + 'pes_CIo1.5.dat' w l ls 5 notitle, \ + 'pes_CIo2.dat' w l ls 4 notitle, \ + 'pes_CIo2.5.dat' w l ls 5 notitle, \ + 'pes_CIo3.dat' w l ls 4 notitle, \ + 'pes_pccd.dat' w l ls 6 notitle, \ + 'pes_s8.e4.dat' w l ls 3 notitle, \ + 'pes_CIo4.dat' w l ls 4 notitle, \ + 'pes_fci.dat' w l ls 2 notitle +# 'pes_g14.dat' w l ls 5 notitle, \ +# 'pes_s0.e2.dat' w l ls 1 notitle, \ +# 'pes_s2.e2.dat' w l ls 1 notitle, \ +# 'pes_s2.e3.dat' w l ls 1 notitle, \ +# 'pes_s4.e3.dat' w l ls 1 notitle, \ +# 'pes_s0.e4.dat' w l ls 1 notitle, \ +# 'pes_s2.e4.dat' w l ls 1 notitle, \ +# 'pes_s4.e4.dat' w l ls 1 notitle, \ + +pause -1 diff --git a/F2_cc-pvdz/pes_CIo1.5.dat b/F2_cc-pvdz/pes_CIo1.5.dat new file mode 100644 index 0000000..3403924 --- /dev/null +++ b/F2_cc-pvdz/pes_CIo1.5.dat @@ -0,0 +1,47 @@ +0.95 -198.39948338 +1.0 -198.52423079 +1.05 -198.61416300 +1.1 -198.67862906 +1.15 -198.72443399 +1.2 -198.75654184 +1.25 -198.77852640 +1.3 -198.79300492 +1.35 -198.80194369 +1.4 -198.80683241 +1.45 -198.80879460 +1.5 -198.80867264 +1.55 -198.80706860 +1.6 -198.80432157 +1.65 -198.80057070 +1.7 -198.79710565 +1.8 -198.79074733 +1.9 -198.78439681 +2.0 -198.77881861 +2.1 -198.77423477 +2.2 -198.77063815 +2.3 -198.76790729 +2.4 -198.76588047 +2.5 -198.76438244 +2.6 -198.76326591 +2.7 -198.76241757 +2.8 -198.76177566 +2.9 -198.76130343 +3.0 -198.76096904 +3.1 -198.76073834 +3.2 -198.76057923 +3.3 -198.76046869 +3.4 -198.76039130 +3.5 -198.76033704 +4.0 -198.76020182 +4.5 -198.76013126 +5.0 -198.76007099 +5.5 -198.76001817 +6.0 -198.75997207 +6.5 -198.75992908 +7.0 -198.75989203 +7.5 -198.75986125 +8.0 -198.75983233 +8.5 -198.75980732 +9.0 -198.75978498 +9.5 -198.75976454 +10.0 -198.75974643 diff --git a/F2_cc-pvdz/pes_CIo1.dat b/F2_cc-pvdz/pes_CIo1.dat new file mode 100644 index 0000000..6bab7f6 --- /dev/null +++ b/F2_cc-pvdz/pes_CIo1.dat @@ -0,0 +1,47 @@ +0.95 -198.38033159 +1.0 -198.50395903 +1.05 -198.59299953 +1.1 -198.65696456 +1.15 -198.70258640 +1.2 -198.73472403 +1.25 -198.75694422 +1.3 -198.77187863 +1.35 -198.78146272 +1.4 -198.78712504 +1.45 -198.78992769 +1.5 -198.79067837 +1.55 -198.78999490 +1.6 -198.78836365 +1.65 -198.78607326 +1.7 -198.78312240 +1.8 -198.77697982 +1.9 -198.77122149 +2.0 -198.76620935 +2.1 -198.76210273 +2.2 -198.75888629 +2.3 -198.75644199 +2.4 -198.75461507 +2.5 -198.75325040 +2.6 -198.75221750 +2.7 -198.75141222 +2.8 -198.75076576 +2.9 -198.75022543 +3.0 -198.74977123 +3.1 -198.74938855 +3.2 -198.74906925 +3.3 -198.74880635 +3.4 -198.74859405 +3.5 -198.74842163 +4.0 -198.74796902 +4.5 -198.74780182 +5.0 -198.74769997 +5.5 -198.74762291 +6.0 -198.74755807 +6.5 -198.74750229 +7.0 -198.74745490 +7.5 -198.74741489 +8.0 -198.74737795 +8.5 -198.74734604 +9.0 -198.74731882 +9.5 -198.74729530 +10.0 -198.74726863 diff --git a/F2_cc-pvdz/pes_CIo2.5.dat b/F2_cc-pvdz/pes_CIo2.5.dat new file mode 100644 index 0000000..259c9b2 --- /dev/null +++ b/F2_cc-pvdz/pes_CIo2.5.dat @@ -0,0 +1,47 @@ +0.95 -198.66383456 +1.0 -198.79099969 +1.05 -198.88245480 +1.1 -198.94772570 +1.15 -198.99373743 +1.2 -199.02552598 +1.25 -199.04676429 +1.3 -199.06015546 +1.35 -199.06771695 +1.4 -199.07097226 +1.45 -199.07108067 +1.5 -199.06892595 +1.55 -199.06518270 +1.6 -199.06036020 +1.65 -199.05484419 +1.7 -199.04897905 +1.8 -199.03700584 +1.9 -199.02556635 +2.0 -199.01529214 +2.1 -199.00644014 +2.2 -198.99904170 +2.3 -198.99299467 +2.4 -198.98812685 +2.5 -198.98424070 +2.6 -198.98114380 +2.7 -198.97867046 +2.8 -198.97668681 +2.9 -198.97508938 +3.0 -198.97380072 +3.1 -198.97275875 +3.2 -198.97191887 +3.3 -198.97124247 +3.4 -198.97069973 +3.5 -198.97026503 +4.0 -198.96910096 +4.5 -198.96867316 +5.0 -198.96843578 +5.5 -198.96825620 +6.0 -198.96810759 +6.5 -198.96798301 +7.0 -198.96787637 +7.5 -198.96778415 +8.0 -198.96770375 +8.5 -198.96763363 +9.0 -198.96757133 +9.5 -198.96751584 +10.0 -198.96746581 diff --git a/F2_cc-pvdz/pes_CIo2.dat b/F2_cc-pvdz/pes_CIo2.dat new file mode 100644 index 0000000..5ee15c9 --- /dev/null +++ b/F2_cc-pvdz/pes_CIo2.dat @@ -0,0 +1,47 @@ +0.95 -198.66226910 +1.0 -198.78921343 +1.05 -198.88040880 +1.1 -198.94537300 +1.15 -198.99101765 +1.2 -199.02236948 +1.25 -199.04309882 +1.3 -199.05590803 +1.35 -199.06281224 +1.4 -199.06533203 +1.45 -199.06462577 +1.5 -199.06157996 +1.55 -199.05687343 +1.6 -199.05101613 +1.65 -199.04435861 +1.7 -199.03726778 +1.8 -199.02285761 +1.9 -199.00889690 +2.0 -198.99608284 +2.1 -198.98475075 +2.2 -198.97499812 +2.3 -198.96677262 +2.4 -198.95993262 +2.5 -198.95429050 +2.6 -198.94964861 +2.7 -198.94582789 +2.8 -198.94268290 +2.9 -198.94009814 +3.0 -198.93797965 +3.1 -198.93624483 +3.2 -198.93482667 +3.3 -198.93366789 +3.4 -198.93272266 +3.5 -198.93195231 +4.0 -198.92976739 +4.5 -198.92885616 +5.0 -198.92831147 +5.5 -198.92789863 +6.0 -198.92756216 +6.5 -198.92728125 +7.0 -198.92704335 +7.5 -198.92683969 +8.0 -198.92666252 +8.5 -198.92650803 +9.0 -198.92637155 +9.5 -198.92625017 +10.0 -198.92614130 diff --git a/F2_cc-pvdz/pes_CIo3.5.dat b/F2_cc-pvdz/pes_CIo3.5.dat new file mode 100644 index 0000000..c177a32 --- /dev/null +++ b/F2_cc-pvdz/pes_CIo3.5.dat @@ -0,0 +1,47 @@ +0.95 -198.67508398 +1.0 -198.80285781 +1.05 -198.89501734 +1.1 -198.96107743 +1.15 -199.00795541 +1.2 -199.04069051 +1.25 -199.06296316 +1.3 -199.07748751 +1.35 -199.08629503 +1.4 -199.09092256 +1.45 -199.09254056 +1.5 -199.09204217 +1.55 -199.09010346 +1.6 -199.08722787 +1.65 -199.08378586 +1.7 -199.08013373 +1.8 -199.07287925 +1.9 -199.06633348 +2.0 -199.06091167 +2.1 -199.05667725 +2.2 -199.05351604 +2.3 -199.05123655 +2.4 -199.04963290 +2.5 -199.04851815 +2.6 -199.04774336 +2.7 -199.04719659 +2.8 -199.04681060 +2.9 -199.04653672 +3.0 -199.04633969 +3.1 -199.04620349 +3.2 -199.04611646 +3.3 -199.04605968 +3.4 -199.04602682 +3.5 -199.04601030 +4.0 -199.04601785 +4.5 -199.04604343 +5.0 -199.04605678 +5.5 -199.04606287 +6.0 -199.04606536 +6.5 -199.04606547 +7.0 -199.04606483 +7.5 -199.04606379 +8.0 -199.04606244 +8.5 -199.04606105 +9.0 -199.04605979 +9.5 -199.04605851 +10.0 -199.04605724 diff --git a/F2_cc-pvdz/pes_CIo3.dat b/F2_cc-pvdz/pes_CIo3.dat new file mode 100644 index 0000000..689cf7a --- /dev/null +++ b/F2_cc-pvdz/pes_CIo3.dat @@ -0,0 +1,47 @@ +0.95 -198.67114932 +1.0 -198.79865809 +1.05 -198.89057636 +1.1 -198.95644256 +1.15 -199.00317400 +1.2 -199.03580155 +1.25 -199.05800384 +1.3 -199.07249536 +1.35 -199.08130394 +1.4 -199.08596103 +1.45 -199.08763066 +1.5 -199.08719993 +1.55 -199.08534358 +1.6 -199.08257175 +1.65 -199.07925907 +1.7 -199.07566884 +1.8 -199.06849630 +1.9 -199.06205414 +2.0 -199.05672362 +2.1 -199.05256218 +2.2 -199.04945498 +2.3 -199.04721219 +2.4 -199.04562980 +2.5 -199.04452398 +2.6 -199.04375121 +2.7 -199.04319322 +2.8 -199.04279114 +2.9 -199.04249535 +3.0 -199.04227878 +3.1 -199.04212112 +3.2 -199.04200952 +3.3 -199.04193282 +3.4 -199.04188200 +3.5 -199.04184977 +4.0 -199.04181732 +4.5 -199.04183116 +5.0 -199.04183997 +5.5 -199.04184374 +6.0 -199.04184424 +6.5 -199.04184348 +7.0 -199.04184189 +7.5 -199.04184008 +8.0 -199.04183803 +8.5 -199.04183610 +9.0 -199.04183445 +9.5 -199.04183298 +10.0 -199.04183087 diff --git a/F2_cc-pvdz/pes_CIo4.dat b/F2_cc-pvdz/pes_CIo4.dat new file mode 100644 index 0000000..c93209a --- /dev/null +++ b/F2_cc-pvdz/pes_CIo4.dat @@ -0,0 +1,47 @@ +0.95 -198.68127788 +1.0 -198.80927363 +1.05 -198.90160301 +1.1 -198.96776865 +1.15 -199.01473739 +1.2 -199.04751984 +1.25 -199.06982439 +1.3 -199.08436712 +1.35 -199.09319137 +1.4 -199.09781955 +1.45 -199.09940526 +1.5 -199.09889155 +1.55 -199.09692617 +1.6 -199.09401656 +1.65 -199.09055806 +1.7 -199.08682778 +1.8 -199.07940184 +1.9 -199.07271903 +2.0 -199.06716614 +2.1 -199.06282550 +2.2 -199.05957893 +2.3 -199.05722876 +2.4 -199.05552777 +2.5 -199.05436466 +2.6 -199.05355568 +2.7 -199.05298574 +2.8 -199.05254732 +2.9 -199.05225396 +3.0 -199.05205443 +3.1 -199.05190872 +3.2 -199.05181175 +3.3 -199.05175673 +3.4 -199.05171807 +3.5 -199.05170096 +4.0 -199.05169874 +4.5 -199.05172265 +5.0 -199.05174022 +5.5 -199.05174436 +6.0 -199.05175269 +6.5 -199.05175153 +7.0 -199.05175263 +7.5 -199.05175318 +8.0 -199.05175097 +8.5 -199.05174937 +9.0 -199.05174936 +9.5 -199.05174710 +10.0 -199.05174820 diff --git a/F2_cc-pvdz/pes_fci.dat b/F2_cc-pvdz/pes_fci.dat new file mode 100644 index 0000000..7068038 --- /dev/null +++ b/F2_cc-pvdz/pes_fci.dat @@ -0,0 +1,47 @@ +0.95 -198.68174325 +1.0 -198.80977088 +1.05 -198.90214839 +1.1 -198.96835815 +1.15 -199.01538023 +1.2 -199.04821181 +1.25 -199.07056467 +1.3 -199.08516746 +1.35 -199.09405898 +1.4 -199.09875217 +1.45 -199.10042765 +1.5 -199.09999710 +1.55 -199.09812443 +1.6 -199.09531398 +1.65 -199.09197909 +1.7 -199.08840432 +1.8 -199.08122549 +1.9 -199.07479780 +2.0 -199.06949825 +2.1 -199.06536793 +2.2 -199.06233320 +2.3 -199.06016123 +2.4 -199.05865763 +2.5 -199.05762828 +2.6 -199.05690992 +2.7 -199.05640034 +2.8 -199.05603297 +2.9 -199.05579217 +3.0 -199.05561178 +3.1 -199.05549556 +3.2 -199.05543151 +3.3 -199.05538084 +3.4 -199.05535999 +3.5 -199.05535880 +4.0 -199.05540673 +4.5 -199.05543772 +5.0 -199.05545544 +5.5 -199.05547201 +6.0 -199.05547227 +6.5 -199.05548099 +7.0 -199.05548183 +7.5 -199.05548505 +8.0 -199.05548614 +8.5 -199.05547589 +9.0 -199.05547763 +9.5 -199.05549756 +10.0 -199.05547107 diff --git a/F2_cc-pvdz/pes_pccd.dat b/F2_cc-pvdz/pes_pccd.dat new file mode 100644 index 0000000..20e22e3 --- /dev/null +++ b/F2_cc-pvdz/pes_pccd.dat @@ -0,0 +1,47 @@ +0.95 -198.380909919956 +1.0 -198.504588125255 +1.05 -198.593701891178 +1.1 -198.657744440872 +1.15 -198.703434131837 +1.2 -198.735622213025 +1.25 -198.757873117780 +1.3 -198.772820333639 +1.35 -198.782405812557 +1.4 -198.788065391533 +1.45 -198.790869213876 +1.5 -198.791627631913 +1.55 -198.790963396293 +1.6 -198.789363454497 +1.65 -198.787125261097 +1.7 -198.784250220844 +1.8 -198.778268268977 +1.9 -198.772719945459 +2.0 -198.767993279161 +2.1 -198.764261374788 +2.2 -198.761522672923 +2.3 -198.759657860731 +2.4 -198.758501695236 +2.5 -198.757875135952 +2.6 -198.757614295688 +2.7 -198.757581703496 +2.8 -198.757674463998 +2.9 -198.757813728308 +3.0 -198.757964402973 +3.1 -198.758101012735 +3.2 -198.758223338080 +3.3 -198.758322827563 +3.4 -198.758406836348 +3.5 -198.758469509022 +4.0 -198.758599038303 +4.5 -198.758560919315 +5.0 -198.758484610833 +5.5 -198.758410817218 +6.0 -198.758341406072 +6.5 -198.758280045421 +7.0 -198.758225651710 +7.5 -198.758177872719 +8.0 -198.758132033196 +8.5 -198.758094925542 +9.0 -198.758060382008 +9.5 -198.758030065573 +10.0 -198.757997576902 diff --git a/F2_cc-pvdz/pes_rhf.dat b/F2_cc-pvdz/pes_rhf.dat new file mode 100644 index 0000000..8f52ddb --- /dev/null +++ b/F2_cc-pvdz/pes_rhf.dat @@ -0,0 +1,48 @@ +0.95 -198.324410511 +1.0 -198.447056850 +1.05 -198.533893633 +1.1 -198.594428941 +1.15 -198.635581077 +1.2 -198.662387378 +1.25 -198.678526198 +1.3 -198.686703592 +1.35 -198.688931567 +1.4 -198.686721216 +1.45 -198.681215651 +1.5 -198.673284350 +1.55 -198.663592866 +1.6 -198.652654996 +1.65 -198.640871074 +1.7 -198.628555239 +1.8 -198.603262869 +1.9 -198.578174680 +2.0 -198.554120490 +2.1 -198.531567417 +2.2 -198.510753861 +2.3 -198.491769891 +2.4 -198.474605863 +2.5 -198.459187587 +2.6 -198.445404932 +2.7 -198.433133144 +2.8 -198.422245776 +2.9 -198.412620555 +3.0 -198.404140954 +3.1 -198.396695929 +3.2 -198.390179267 +3.3 -198.384489178 +3.4 -198.379528311 +3.5 -198.375204193 +4.0 -198.360341429 +4.5 -198.351557443 +5.0 -198.345238526 +5.5 -198.340208508 +6.0 -198.336055165 +6.5 -198.332560467 +7.0 -198.329577833 +7.5 -198.327001715 +8.0 -198.324753865 +8.5 -198.322774996 +9.0 -198.321019346 +9.5 -198.319451014 +10.0 -198.318041433 + diff --git a/F2_cc-pvdz/pes_s0.e2.dat b/F2_cc-pvdz/pes_s0.e2.dat new file mode 100644 index 0000000..ec27726 --- /dev/null +++ b/F2_cc-pvdz/pes_s0.e2.dat @@ -0,0 +1,47 @@ +0.95 -198.38028265 +1.0 -198.50391296 +1.05 -198.59294119 +1.1 -198.65685655 +1.15 -198.70237483 +1.2 -198.73434395 +1.25 -198.75632504 +1.3 -198.77094931 +1.35 -198.78015799 +1.4 -198.78538772 +1.45 -198.78771107 +1.5 -198.78794187 +1.55 -198.78670721 +1.6 -198.78449850 +1.65 -198.78161986 +1.7 -198.77809446 +1.8 -198.77078398 +1.9 -198.76390861 +2.0 -198.75791061 +2.1 -198.75299950 +2.2 -198.74919553 +2.3 -198.74638918 +2.4 -198.74441437 +2.5 -198.74308393 +2.6 -198.74222195 +2.7 -198.74167942 +2.8 -198.74134447 +2.9 -198.74113075 +3.0 -198.74099441 +3.1 -198.74090046 +3.2 -198.74083941 +3.3 -198.74079477 +3.4 -198.74076711 +3.5 -198.74074493 +4.0 -198.74070449 +4.5 -198.74067576 +5.0 -198.74063992 +5.5 -198.74060443 +6.0 -198.74056776 +6.5 -198.74053441 +7.0 -198.74050419 +7.5 -198.74047737 +8.0 -198.74045000 +8.5 -198.74042920 +9.0 -198.74040918 +9.5 -198.74039188 +10.0 -198.74037114 diff --git a/F2_cc-pvdz/pes_s0.e3.dat b/F2_cc-pvdz/pes_s0.e3.dat new file mode 100644 index 0000000..ec27726 --- /dev/null +++ b/F2_cc-pvdz/pes_s0.e3.dat @@ -0,0 +1,47 @@ +0.95 -198.38028265 +1.0 -198.50391296 +1.05 -198.59294119 +1.1 -198.65685655 +1.15 -198.70237483 +1.2 -198.73434395 +1.25 -198.75632504 +1.3 -198.77094931 +1.35 -198.78015799 +1.4 -198.78538772 +1.45 -198.78771107 +1.5 -198.78794187 +1.55 -198.78670721 +1.6 -198.78449850 +1.65 -198.78161986 +1.7 -198.77809446 +1.8 -198.77078398 +1.9 -198.76390861 +2.0 -198.75791061 +2.1 -198.75299950 +2.2 -198.74919553 +2.3 -198.74638918 +2.4 -198.74441437 +2.5 -198.74308393 +2.6 -198.74222195 +2.7 -198.74167942 +2.8 -198.74134447 +2.9 -198.74113075 +3.0 -198.74099441 +3.1 -198.74090046 +3.2 -198.74083941 +3.3 -198.74079477 +3.4 -198.74076711 +3.5 -198.74074493 +4.0 -198.74070449 +4.5 -198.74067576 +5.0 -198.74063992 +5.5 -198.74060443 +6.0 -198.74056776 +6.5 -198.74053441 +7.0 -198.74050419 +7.5 -198.74047737 +8.0 -198.74045000 +8.5 -198.74042920 +9.0 -198.74040918 +9.5 -198.74039188 +10.0 -198.74037114 diff --git a/F2_cc-pvdz/pes_s0.e4.dat b/F2_cc-pvdz/pes_s0.e4.dat new file mode 100644 index 0000000..c0d3a47 --- /dev/null +++ b/F2_cc-pvdz/pes_s0.e4.dat @@ -0,0 +1,47 @@ +0.95 -198.38092036 +1.0 -198.50459989 +1.05 -198.59371662 +1.1 -198.65776362 +1.15 -198.70345897 +1.2 -198.73565375 +1.25 -198.75791228 +1.3 -198.77286793 +1.35 -198.78246257 +1.4 -198.78813191 +1.45 -198.79094598 +1.5 -198.79171490 +1.55 -198.79106110 +1.6 -198.78947084 +1.65 -198.78724014 +1.7 -198.78437269 +1.8 -198.77840634 +1.9 -198.77286738 +2.0 -198.76814417 +2.1 -198.76441045 +2.2 -198.76166515 +2.3 -198.75978910 +2.4 -198.75861690 +2.5 -198.75796984 +2.6 -198.75768507 +2.7 -198.75762694 +2.8 -198.75769450 +2.9 -198.75781043 +3.0 -198.75794067 +3.1 -198.75806012 +3.2 -198.75816847 +3.3 -198.75825681 +3.4 -198.75833230 +3.5 -198.75838784 +4.0 -198.75850173 +4.5 -198.75846181 +5.0 -198.75838610 +5.5 -198.75831311 +6.0 -198.75824440 +6.5 -198.75818366 +7.0 -198.75812979 +7.5 -198.75808248 +8.0 -198.75803705 +8.5 -198.75800029 +9.0 -198.75796606 +9.5 -198.75793603 +10.0 -198.75790379 diff --git a/F2_cc-pvdz/pes_s2.e2.dat b/F2_cc-pvdz/pes_s2.e2.dat new file mode 100644 index 0000000..d704975 --- /dev/null +++ b/F2_cc-pvdz/pes_s2.e2.dat @@ -0,0 +1,47 @@ +0.95 -198.39948338 +1.0 -198.52423079 +1.05 -198.61416300 +1.1 -198.67862906 +1.15 -198.72443399 +1.2 -198.75654184 +1.25 -198.77852640 +1.3 -198.79300492 +1.35 -198.80194369 +1.4 -198.80683241 +1.45 -198.80879460 +1.5 -198.80867264 +1.55 -198.80706860 +1.6 -198.80432157 +1.65 -198.80057070 +1.7 -198.79710565 +1.8 -198.79074733 +1.9 -198.78439681 +2.0 -198.77881861 +2.1 -198.77423477 +2.2 -198.77063815 +2.3 -198.77322977 +2.4 -198.76588047 +2.5 -198.76438244 +2.6 -198.76326591 +2.7 -198.76241757 +2.8 -198.76177566 +2.9 -198.76130343 +3.0 -198.76096904 +3.1 -198.76073834 +3.2 -198.76057923 +3.3 -198.76046869 +3.4 -198.76039130 +3.5 -198.76033704 +4.0 -198.76020182 +4.5 -198.76013126 +5.0 -198.76007099 +5.5 -198.76001817 +6.0 -198.75997207 +6.5 -198.75992908 +7.0 -198.75989203 +7.5 -198.75986125 +8.0 -198.75983233 +8.5 -198.75980732 +9.0 -198.75978498 +9.5 -198.75976454 +10.0 -198.75974643 diff --git a/F2_cc-pvdz/pes_s2.e3.dat b/F2_cc-pvdz/pes_s2.e3.dat new file mode 100644 index 0000000..126aaf3 --- /dev/null +++ b/F2_cc-pvdz/pes_s2.e3.dat @@ -0,0 +1,47 @@ +0.95 -198.39967558 +1.0 -198.52443190 +1.05 -198.61438495 +1.1 -198.67888522 +1.15 -198.72473756 +1.2 -198.75690624 +1.25 -198.77896613 +1.3 -198.79353551 +1.35 -198.80258112 +1.4 -198.80759171 +1.45 -198.80969025 +1.5 -198.80971686 +1.55 -198.80826976 +1.6 -198.80566444 +1.65 -198.80195898 +1.7 -198.79856606 +1.8 -198.79261364 +1.9 -198.78660448 +2.0 -198.78129109 +2.1 -198.77689146 +2.2 -198.77339090 +2.3 -198.77067007 +2.4 -198.76857030 +2.5 -198.76692700 +2.6 -198.76560233 +2.7 -198.76450715 +2.8 -198.76361186 +2.9 -198.76291224 +3.0 -198.76239293 +3.1 -198.76201957 +3.2 -198.76175384 +3.3 -198.76156419 +3.4 -198.76142791 +3.5 -198.76132922 +4.0 -198.76109580 +4.5 -198.76100263 +5.0 -198.76093604 +5.5 -198.76087955 +6.0 -198.76083061 +6.5 -198.76078648 +7.0 -198.76074827 +7.5 -198.76071577 +8.0 -198.76068613 +8.5 -198.76066018 +9.0 -198.76063706 +9.5 -198.76061613 +10.0 -198.76059740 diff --git a/F2_cc-pvdz/pes_s2.e4.dat b/F2_cc-pvdz/pes_s2.e4.dat new file mode 100644 index 0000000..7f444ef --- /dev/null +++ b/F2_cc-pvdz/pes_s2.e4.dat @@ -0,0 +1,47 @@ +0.95 -198.40066330 +1.0 -198.52551261 +1.05 -198.61559911 +1.1 -198.68027633 +1.15 -198.72635189 +1.2 -198.75879331 +1.25 -198.78117839 +1.3 -198.79612838 +1.35 -198.80561258 +1.4 -198.81112087 +1.45 -198.81377518 +1.5 -198.81441233 +1.55 -198.81362446 +1.6 -198.81171667 +1.65 -198.80872941 +1.7 -198.80608193 +1.8 -198.80166915 +1.9 -198.79715711 +2.0 -198.79324017 +2.1 -198.79010066 +2.2 -198.78770911 +2.3 -198.78595131 +2.4 -198.78470437 +2.5 -198.78395504 +2.6 -198.78385712 +2.7 -198.78381669 +2.8 -198.78359906 +2.9 -198.78332761 +3.0 -198.78309579 +3.1 -198.78292923 +3.2 -198.78281641 +3.3 -198.78273992 +3.4 -198.78268681 +3.5 -198.78264934 +4.0 -198.78009765 +4.5 -198.78002956 +5.0 -198.77991938 +5.5 -198.77982577 +6.0 -198.77974242 +6.5 -198.77966883 +7.0 -198.77960536 +7.5 -198.77955100 +8.0 -198.77950215 +8.5 -198.77945924 +9.0 -198.77942103 +9.5 -198.77938659 +10.0 -198.77935568 diff --git a/F2_cc-pvdz/pes_s4.e2.dat b/F2_cc-pvdz/pes_s4.e2.dat new file mode 100644 index 0000000..aa619c8 --- /dev/null +++ b/F2_cc-pvdz/pes_s4.e2.dat @@ -0,0 +1,47 @@ +0.95 -198.66115047 +1.0 -198.78805030 +1.05 -198.87914644 +1.1 -198.94395796 +1.15 -198.98940511 +1.2 -199.02052234 +1.25 -199.04098507 +1.3 -199.05349972 +1.35 -199.06008529 +1.4 -199.06226556 +1.45 -199.06120003 +1.5 -199.05777563 +1.55 -199.05267176 +1.6 -199.04641030 +1.65 -199.03939392 +1.7 -199.03193350 +1.8 -199.01658434 +1.9 -199.00167756 +2.0 -198.98794304 +2.1 -198.97573998 +2.2 -198.96519272 +2.3 -198.95626843 +2.4 -198.94883987 +2.5 -198.94272251 +2.6 -198.93771656 +2.7 -198.93362663 +2.8 -198.93028288 +2.9 -198.92754283 +3.0 -198.92529364 +3.1 -198.92344446 +3.2 -198.92192436 +3.3 -198.92067518 +3.4 -198.91965074 +3.5 -198.91881209 +4.0 -198.91640095 +4.5 -198.91537347 +5.0 -198.91475358 +5.5 -198.91428468 +6.0 -198.91390414 +6.5 -198.91358630 +7.0 -198.91331802 +7.5 -198.91308950 +8.0 -198.91289040 +8.5 -198.91271727 +9.0 -198.91256447 +9.5 -198.91242851 +10.0 -198.91230705 diff --git a/F2_cc-pvdz/pes_s4.e3.dat b/F2_cc-pvdz/pes_s4.e3.dat new file mode 100644 index 0000000..d70f1aa --- /dev/null +++ b/F2_cc-pvdz/pes_s4.e3.dat @@ -0,0 +1,47 @@ +0.95 -198.66267136 +1.0 -198.78974500 +1.05 -198.88107509 +1.1 -198.94618844 +1.15 -198.99201237 +1.2 -199.02358511 +1.25 -199.04458243 +1.3 -199.05770926 +1.35 -199.06498331 +1.4 -199.06792740 +1.45 -199.06770016 +1.5 -199.06518528 +1.55 -199.06105884 +1.6 -199.05583577 +1.65 -199.04991233 +1.7 -199.04360625 +1.8 -199.03068154 +1.9 -199.01827576 +2.0 -199.00704443 +2.1 -198.99727096 +2.2 -198.98900985 +2.3 -198.98217608 +2.4 -198.97660711 +2.5 -198.97210813 +2.6 -198.96848346 +2.7 -198.96556048 +2.8 -198.96319610 +2.9 -198.96127744 +3.0 -198.95971856 +3.1 -198.95845028 +3.2 -198.95742197 +3.3 -198.95658972 +3.4 -198.95591899 +3.5 -198.95537996 +4.0 -198.95393044 +4.5 -198.95340261 +5.0 -198.95311619 +5.5 -198.95290302 +6.0 -198.95272847 +6.5 -198.95258316 +7.0 -198.95245952 +7.5 -198.95235304 +8.0 -198.95226064 +8.5 -198.95218018 +9.0 -198.95210891 +9.5 -198.95204559 +10.0 -198.95198865 diff --git a/F2_cc-pvdz/pes_s4.e4.dat b/F2_cc-pvdz/pes_s4.e4.dat new file mode 100644 index 0000000..7cf9199 --- /dev/null +++ b/F2_cc-pvdz/pes_s4.e4.dat @@ -0,0 +1,47 @@ +0.95 -198.66947719 +1.0 -198.79691387 +1.05 -198.88876576 +1.1 -198.95457504 +1.15 -199.00126198 +1.2 -199.03385797 +1.25 -199.05603859 +1.3 -199.07051385 +1.35 -199.07930785 +1.4 -199.08394915 +1.45 -199.08559976 +1.5 -199.08514432 +1.55 -199.08325546 +1.6 -199.08043915 +1.65 -199.07706800 +1.7 -199.07342691 +1.8 -199.06614005 +1.9 -199.05955839 +2.0 -199.05408978 +2.1 -199.04980939 +2.2 -199.04668753 +2.3 -199.04432221 +2.4 -199.04272639 +2.5 -199.04163801 +2.6 -199.04090087 +2.7 -199.04039942 +2.8 -199.04005527 +2.9 -199.03981681 +3.0 -199.03965393 +3.1 -199.03954358 +3.2 -199.03949451 +3.3 -199.03944462 +3.4 -199.03941229 +3.5 -199.03940241 +4.0 -199.03942693 +4.5 -199.03945751 +5.0 -199.03947301 +5.5 -199.03948057 +6.0 -199.03948333 +6.5 -199.03948450 +7.0 -199.03948425 +7.5 -199.03948338 +8.0 -199.03948189 +8.5 -199.03948086 +9.0 -199.03947967 +9.5 -199.03947861 +10.0 -199.03947672 diff --git a/F2_cc-pvdz/pes_s6.e3.dat b/F2_cc-pvdz/pes_s6.e3.dat new file mode 100644 index 0000000..26e3d46 --- /dev/null +++ b/F2_cc-pvdz/pes_s6.e3.dat @@ -0,0 +1,47 @@ +0.95 -198.66433984 +1.0 -198.79148064 +1.05 -198.88287034 +1.1 -198.94803140 +1.15 -198.99388776 +1.2 -199.02547689 +1.25 -199.04647740 +1.3 -199.05959853 +1.35 -199.06686146 +1.4 -199.06979180 +1.45 -199.06954997 +1.5 -199.06702176 +1.55 -199.06288502 +1.6 -199.05765788 +1.65 -199.05173766 +1.7 -199.04542820 +1.8 -199.03250809 +1.9 -199.02012982 +2.0 -199.00893572 +2.1 -198.99920045 +2.2 -198.99097065 +2.3 -198.98415620 +2.4 -198.97859208 +2.5 -198.97408416 +2.6 -198.97043980 +2.7 -198.96748990 +2.8 -198.96509500 +2.9 -198.96314527 +3.0 -198.96155654 +3.1 -198.96026170 +3.2 -198.95920988 +3.3 -198.95835818 +3.4 -198.95767122 +3.5 -198.95711948 +4.0 -198.95563783 +4.5 -198.95510240 +5.0 -198.95481378 +5.5 -198.95459970 +6.0 -198.95442492 +6.5 -198.95427932 +7.0 -198.95415563 +7.5 -198.95404923 +8.0 -198.95395708 +8.5 -198.95387648 +9.0 -198.95380538 +9.5 -198.95374217 +10.0 -198.95368545 diff --git a/F2_cc-pvdz/pes_s6.e4.dat b/F2_cc-pvdz/pes_s6.e4.dat new file mode 100644 index 0000000..c01c5e1 --- /dev/null +++ b/F2_cc-pvdz/pes_s6.e4.dat @@ -0,0 +1,47 @@ +0.95 -198.67500915 +1.0 -198.80277673 +1.05 -198.89492743 +1.1 -198.96097399 +1.15 -199.00783499 +1.2 -199.04054952 +1.25 -199.06279843 +1.3 -199.07729595 +1.35 -199.08601924 +1.4 -199.09066788 +1.45 -199.09225028 +1.5 -199.09171310 +1.55 -199.08973316 +1.6 -199.08681394 +1.65 -199.08332762 +1.7 -199.07962850 +1.8 -199.07227486 +1.9 -199.06563018 +2.0 -199.06011543 +2.1 -199.05336649 +2.2 -199.05256339 +2.3 -199.05022301 +2.4 -199.04856999 +2.5 -199.04741662 +2.6 -199.04661179 +2.7 -199.04604465 +2.8 -199.04564388 +2.9 -199.04535542 +3.0 -199.04515328 +3.1 -199.04501262 +3.2 -199.04491860 +3.3 -199.04485834 +3.4 -199.04482202 +3.5 -199.04480262 +4.0 -199.04480486 +4.5 -199.04483057 +5.0 -199.04484494 +5.5 -199.04485164 +6.0 -199.04485477 +6.5 -199.04485591 +7.0 -199.04485591 +7.5 -199.04485545 +8.0 -199.04485461 +8.5 -199.04485374 +9.0 -199.04485286 +9.5 -199.04485192 +10.0 -199.04485107 diff --git a/F2_cc-pvdz/pes_s8.e4.dat b/F2_cc-pvdz/pes_s8.e4.dat new file mode 100644 index 0000000..feb0f25 --- /dev/null +++ b/F2_cc-pvdz/pes_s8.e4.dat @@ -0,0 +1,47 @@ +0.95 -198.68102042 +1.0 -198.80899587 +1.05 -198.90127933 +1.1 -198.96744027 +1.15 -199.01435395 +1.2 -199.04709592 +1.25 -199.06935220 +1.3 -199.08382300 +1.35 -199.09256515 +1.4 -199.09710782 +1.45 -199.09861771 +1.5 -199.09799591 +1.55 -199.09591941 +1.6 -199.09290392 +1.65 -199.08933343 +1.7 -199.08549691 +1.8 -199.07781234 +1.9 -199.07085866 +2.0 -199.06505844 +2.1 -199.06049096 +2.2 -199.05704281 +2.3 -199.05452933 +2.4 -199.05273693 +2.5 -199.05147242 +2.6 -199.05058835 +2.7 -199.04995593 +2.8 -199.04950913 +2.9 -199.04918845 +3.0 -199.04895971 +3.1 -199.04879815 +3.2 -199.04868316 +3.3 -199.04860742 +3.4 -199.04855869 +3.5 -199.04852949 +4.0 -199.04850951 +4.5 -199.04853051 +5.0 -199.04854440 +5.5 -199.04855217 +6.0 -199.04855559 +6.5 -199.04855694 +7.0 -199.04855728 +7.5 -199.04855855 +8.0 -199.04855626 +8.5 -199.04855635 +9.0 -199.04855543 +9.5 -199.04855491 +10.0 -199.04855405 diff --git a/F2_cc-pvdz/plot_error.gnu b/F2_cc-pvdz/plot_error.gnu new file mode 100644 index 0000000..19f6719 --- /dev/null +++ b/F2_cc-pvdz/plot_error.gnu @@ -0,0 +1,49 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_error.png' + +#set xrange[0.95:5.0] +set xrange[0.95:10.0] +# VIEW 1 +#set logscale y +#set yrange[1.0e-3:1.0] +# VIEW 2 +#set yrange[0.0:0.35] +# VIEW 3 +set yrange[0.0:0.15] +# VIEW 4 +#set yrange[0.0:0.02] + +set style line 1 dt 1 lw 1 linecolor rgb "gray" +set style line 2 dt 1 lw 1 linecolor rgb "red" +set style line 3 dt 1 lw 1 linecolor rgb "green" +set style line 4 dt 1 lw 1 linecolor rgb "blue" +set style line 5 dt 2 lw 1 linecolor rgb "blue" +set style line 6 dt 1 lw 1 linecolor rgb "orange" + +set xlabel 'Distance (angstrom)' +set ylabel 'Energy error (Hartree)' + +plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \ + '< paste pes_fci.dat pes_s4.e2.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_s6.e3.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_s8.e4.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_CIo1.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo3.dat' using 1:($4-$2) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_CIo3.5.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo4.dat' using 1:($4-$2) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_pccd.dat' using 1:($4-$2) w l ls 6 notitle, \ + '< paste pes_fci.dat pes_fci.dat' using 1:($4-$2) w l ls 2 notitle +# '< paste pes_fci.dat pes_s0.e2.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s2.e2.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s2.e3.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s4.e3.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s0.e4.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s2.e4.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s4.e4.dat' using 1:($4-$2) w l ls 1 notitle, \ + +pause -1 diff --git a/F2_cc-pvdz/plot_frac.gnu b/F2_cc-pvdz/plot_frac.gnu new file mode 100644 index 0000000..4b8bf48 --- /dev/null +++ b/F2_cc-pvdz/plot_frac.gnu @@ -0,0 +1,43 @@ +#!/bin/gnuplot + +set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +set output 'plot_frac.png' + +set xrange[0.95:5.0] +# VIEW 1 +#set yrange[0.0:1.0] +# VIEW 2 +set yrange[0.75:1.0] + +set style line 1 dt 1 lw 1 linecolor rgb "gray" +set style line 2 dt 1 lw 1 linecolor rgb "red" +set style line 3 dt 1 lw 1 linecolor rgb "green" +set style line 4 dt 1 lw 1 linecolor rgb "blue" +set style line 5 dt 2 lw 1 linecolor rgb "blue" +set style line 6 dt 1 lw 1 linecolor rgb "orange" + +set xlabel 'Distance (angstrom)' +set ylabel 'Energy error (Hartree)' + +plot '< paste pes_fci.dat pes_rhf.dat pes_rhf.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_s4.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_s6.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_s8.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo1.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo1.5.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo2.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo2.5.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo3.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo3.5.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo4.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_pccd.dat' using 1:(($6-$4)/($2-$4)) w l ls 6 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_fci.dat' using 1:(($6-$4)/($2-$4)) w l ls 2 notitle +# '< paste pes_fci.dat pes_rhf.dat pes_s0.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s2.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s2.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s4.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s0.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s2.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s4.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ + +#pause -1 diff --git a/F2_cc-pvdz/plot_pes.gnu b/F2_cc-pvdz/plot_pes.gnu new file mode 100644 index 0000000..2aca5c7 --- /dev/null +++ b/F2_cc-pvdz/plot_pes.gnu @@ -0,0 +1,44 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' + +#set xrange[0.95:6.0] +set xrange[0.95:10.0] +# VIEW 1: +set yrange[-199.15:-198.55] +# VIEW 2: +#set yrange[-199.11:-198.90] + +set style line 1 dt 1 lw 1 linecolor rgb "gray" +set style line 2 dt 1 lw 1 linecolor rgb "red" +set style line 3 dt 1 lw 1 linecolor rgb "green" +set style line 4 dt 1 lw 1 linecolor rgb "blue" +set style line 5 dt 2 lw 1 linecolor rgb "blue" +set style line 6 dt 1 lw 1 linecolor rgb "orange" + +set xlabel 'Distance (angstrom)' +set ylabel 'Energy (Hartree)' + +plot 'pes_rhf.dat' w l ls 1 notitle, \ + 'pes_s4.e2.dat' w l ls 3 notitle, \ + 'pes_s6.e3.dat' w l ls 3 notitle, \ + 'pes_s8.e4.dat' w l ls 3 notitle, \ + 'pes_CIo1.dat' w l ls 5 notitle, \ + 'pes_CIo1.5.dat' w l ls 5 notitle, \ + 'pes_CIo2.dat' w l ls 4 notitle, \ + 'pes_CIo2.5.dat' w l ls 5 notitle, \ + 'pes_CIo3.dat' w l ls 4 notitle, \ + 'pes_CIo3.5.dat' w l ls 5 notitle, \ + 'pes_CIo4.dat' w l ls 4 notitle, \ + 'pes_pccd.dat' w l ls 6 notitle, \ + 'pes_fci.dat' w l ls 2 notitle +# 'pes_s0.e2.dat' w l ls 1 notitle, \ +# 'pes_s2.e2.dat' w l ls 1 notitle, \ +# 'pes_s2.e3.dat' w l ls 1 notitle, \ +# 'pes_s4.e3.dat' w l ls 1 notitle, \ +# 'pes_s0.e4.dat' w l ls 1 notitle, \ +# 'pes_s2.e4.dat' w l ls 1 notitle, \ +# 'pes_s4.e4.dat' w l ls 1 notitle, \ + +pause -1 diff --git a/F2_cc-pvtz/pes_CIo1.5.dat b/F2_cc-pvtz/pes_CIo1.5.dat new file mode 100644 index 0000000..24184dd --- /dev/null +++ b/F2_cc-pvtz/pes_CIo1.5.dat @@ -0,0 +1,47 @@ +0.95 -198.49746200 +1.0 -198.61926809 +1.05 -198.70668723 +1.1 -198.76944318 +1.15 -198.81397808 +1.2 -198.84467916 +1.25 -198.86493550 +1.3 -198.87741574 +1.35 -198.88418972 +1.4 -198.88684412 +1.45 -198.88660290 +1.5 -198.88439538 +1.55 -198.88091060 +1.6 -198.87667154 +1.65 -198.87206232 +1.7 -198.86735692 +1.8 -198.85836562 +1.9 -198.85033866 +2.0 -198.84384899 +2.1 -198.83899936 +2.2 -198.83516672 +2.3 -198.83226219 +2.4 -198.83008719 +2.5 -198.82847957 +2.6 -198.82729905 +2.7 -198.82643974 +2.8 -198.82581516 +2.9 -198.82535845 +3.0 -198.82501001 +3.1 -198.82473577 +3.2 -198.82451444 +3.3 -198.82433883 +3.4 -198.82421033 +3.5 -198.82412295 +4.0 -198.82396998 +4.5 -198.82390272 +5.0 -198.82383464 +5.5 -198.82376848 +6.0 -198.82370998 +6.5 -198.82365966 +7.0 -198.82361301 +7.5 -198.82357400 +8.0 -198.82354032 +8.5 -198.82351004 +9.0 -198.82348362 +9.5 -198.82345865 +10.0 -198.82343606 diff --git a/F2_cc-pvtz/pes_CIo1.dat b/F2_cc-pvtz/pes_CIo1.dat new file mode 100644 index 0000000..7fd117e --- /dev/null +++ b/F2_cc-pvtz/pes_CIo1.dat @@ -0,0 +1,47 @@ +0.95 -198.45950628 +1.0 -198.58070670 +1.05 -198.66662349 +1.1 -198.72775224 +1.15 -198.77147930 +1.2 -198.80229262 +1.25 -198.82330288 +1.3 -198.83693467 +1.35 -198.84508819 +1.4 -198.84924501 +1.45 -198.85052277 +1.5 -198.84977647 +1.55 -198.84769112 +1.6 -198.84476361 +1.65 -198.84136840 +1.7 -198.83777450 +1.8 -198.83074654 +1.9 -198.82467894 +2.0 -198.81957393 +2.1 -198.81572847 +2.2 -198.81283506 +2.3 -198.81069074 +2.4 -198.80910633 +2.5 -198.80794431 +2.6 -198.80708288 +2.7 -198.80643802 +2.8 -198.80594379 +2.9 -198.80555150 +3.0 -198.80522797 +3.1 -198.80495008 +3.2 -198.80470587 +3.3 -198.80447950 +3.4 -198.80427263 +3.5 -198.80407803 +4.0 -198.80336361 +4.5 -198.80301510 +5.0 -198.80285480 +5.5 -198.80275767 +6.0 -198.80268200 +6.5 -198.80261881 +7.0 -198.80256570 +7.5 -198.80251739 +8.0 -198.80247990 +8.5 -198.80244412 +9.0 -198.80241377 +9.5 -198.80238571 +10.0 -198.80236121 diff --git a/F2_cc-pvtz/pes_CIo2.5.dat b/F2_cc-pvtz/pes_CIo2.5.dat new file mode 100644 index 0000000..96cbebf --- /dev/null +++ b/F2_cc-pvtz/pes_CIo2.5.dat @@ -0,0 +1,47 @@ +0.95 -198.86419105 +1.0 -198.98824184 +1.05 -199.07762518 +1.1 -199.14132005 +1.15 -199.18587542 +1.2 -199.21608867 +1.25 -199.23552590 +1.3 -199.24687705 +1.35 -199.25219687 +1.4 -199.25307042 +1.45 -199.25072572 +1.5 -199.24611520 +1.55 -199.23997367 +1.6 -199.23286425 +1.65 -199.22521569 +1.7 -199.21735306 +1.8 -199.20187823 +1.9 -199.18762898 +2.0 -199.17512533 +2.1 -199.16447402 +2.2 -199.15554169 +2.3 -199.14813892 +2.4 -199.14204933 +2.5 -199.13706611 +2.6 -199.13300184 +2.7 -199.12969627 +2.8 -199.12701478 +2.9 -199.12483976 +3.0 -199.12307685 +3.1 -199.12164285 +3.2 -199.12047417 +3.3 -199.11951585 +3.4 -199.11872704 +3.5 -199.11807383 +4.0 -199.11608190 +4.5 -199.11516951 +5.0 -199.11467048 +5.5 -199.11433053 +6.0 -199.11406349 +6.5 -199.11384202 +7.0 -199.11365538 +7.5 -199.11349447 +8.0 -199.11335526 +8.5 -199.11323300 +9.0 -199.11312540 +9.5 -199.11302923 +10.0 -199.11294359 diff --git a/F2_cc-pvtz/pes_CIo2.dat b/F2_cc-pvtz/pes_CIo2.dat new file mode 100644 index 0000000..3fb7b3b --- /dev/null +++ b/F2_cc-pvtz/pes_CIo2.dat @@ -0,0 +1,47 @@ +0.95 -198.86047531 +1.0 -198.98424392 +1.05 -199.07327111 +1.1 -199.13654327 +1.15 -199.18061605 +1.2 -199.21028072 +1.25 -199.22909588 +1.3 -199.23974826 +1.35 -199.24429241 +1.4 -199.24431469 +1.45 -199.24104431 +1.5 -199.23543663 +1.55 -199.22822899 +1.6 -199.21998717 +1.65 -199.21114315 +1.7 -199.20202570 +1.8 -199.18389477 +1.9 -199.16686395 +2.0 -199.15148001 +2.1 -199.13808681 +2.2 -199.12653013 +2.3 -199.11668275 +2.4 -199.10835754 +2.5 -199.10135849 +2.6 -199.09549620 +2.7 -199.09060080 +2.8 -199.08652277 +2.9 -199.08312757 +3.0 -199.08030068 +3.1 -199.07794120 +3.2 -199.07596869 +3.3 -199.07431420 +3.4 -199.07292508 +3.5 -199.07175487 +4.0 -199.06804083 +4.5 -199.06619929 +5.0 -199.06511814 +5.5 -199.06435529 +6.0 -199.06375347 +6.5 -199.06325640 +7.0 -199.06283718 +7.5 -199.06247843 +8.0 -199.06216867 +8.5 -199.06189749 +9.0 -199.06165893 +9.5 -199.06144638 +10.0 -199.06125674 diff --git a/F2_cc-pvtz/pes_CIo3.5.dat b/F2_cc-pvtz/pes_CIo3.5.dat new file mode 100644 index 0000000..0f76807 --- /dev/null +++ b/F2_cc-pvtz/pes_CIo3.5.dat @@ -0,0 +1,47 @@ +0.95 -198.82825835 +1.0 -199.00818257 +1.05 -199.09832091 +1.1 -199.16307676 +1.15 -199.20884687 +1.2 -199.24043932 +1.25 -199.26132298 +1.3 -199.27402275 +1.35 -199.28103474 +1.4 -199.28360262 +1.45 -199.28324403 +1.5 -199.28067748 +1.55 -199.27698040 +1.6 -199.27228088 +1.65 -199.26739978 +1.7 -199.26230809 +1.8 -199.25297313 +1.9 -199.24511426 +2.0 -199.23908887 +2.1 -199.23464182 +2.2 -199.23139155 +2.3 -199.22903649 +2.4 -199.22747525 +2.5 -199.22633914 +2.6 -199.22556831 +2.7 -199.22502531 +2.8 -199.22468156 +2.9 -199.22444041 +3.0 -199.22427406 +3.1 -199.22413816 +3.2 -199.22405895 +3.3 -199.22399506 +3.4 -199.22399453 +3.5 -199.22394167 +4.0 -199.22393340 +4.5 -199.22396087 +5.0 -199.22397655 +5.5 -199.22398097 +6.0 -199.22396586 +6.5 -199.22395140 +7.0 -199.22394543 +7.5 -199.22395092 +8.0 -199.22391744 +8.5 -199.22396242 +9.0 -199.22396925 +9.5 -199.22397258 +10.0 -199.22395069 diff --git a/F2_cc-pvtz/pes_CIo3.dat b/F2_cc-pvtz/pes_CIo3.dat new file mode 100644 index 0000000..cb51f0b --- /dev/null +++ b/F2_cc-pvtz/pes_CIo3.dat @@ -0,0 +1,47 @@ +0.95 -198.87564423 +1.0 -199.00014957 +1.05 -199.08997050 +1.1 -199.15422691 +1.15 -199.19962932 +1.2 -199.23088685 +1.25 -199.25157016 +1.3 -199.26435747 +1.35 -199.27126614 +1.4 -199.27393507 +1.45 -199.27356604 +1.5 -199.27115117 +1.55 -199.26739149 +1.6 -199.26287562 +1.65 -199.25799478 +1.7 -199.25308695 +1.8 -199.24392270 +1.9 -199.23628282 +2.0 -199.23035450 +2.1 -199.22598438 +2.2 -199.22282783 +2.3 -199.22060126 +2.4 -199.21903194 +2.5 -199.21794518 +2.6 -199.21719075 +2.7 -199.21667406 +2.8 -199.21630955 +2.9 -199.21605200 +3.0 -199.21586853 +3.1 -199.21572721 +3.2 -199.21561608 +3.3 -199.21552845 +3.4 -199.21545781 +3.5 -199.21540052 +4.0 -199.21524573 +4.5 -199.21520124 +5.0 -199.21519078 +5.5 -199.21518681 +6.0 -199.21518310 +6.5 -199.21517837 +7.0 -199.21517621 +7.5 -199.21517069 +8.0 -199.21516735 +8.5 -199.21516448 +9.0 -199.21516026 +9.5 -199.21515948 +10.0 -199.21515521 diff --git a/F2_cc-pvtz/pes_CIo4.dat b/F2_cc-pvtz/pes_CIo4.dat new file mode 100644 index 0000000..9ed0a70 --- /dev/null +++ b/F2_cc-pvtz/pes_CIo4.dat @@ -0,0 +1,19 @@ +0.95 -198.89301980 +1.0 -199.01878338 +1.05 -199.10902898 +1.1 -199.17427984 +1.15 -199.22014161 +1.2 -199.25199851 +1.25 -199.27260529 +1.3 -199.28588443 +1.35 -199.29311583 +1.4 -199.29539178 +1.45 -199.29497963 +1.5 -199.29267208 +1.55 -199.28909670 +1.6 -199.28428402 +1.65 -199.27905935 +1.7 -199.27405514 +1.8 -199.26475546 +1.9 -199.25665322 +2.0 -199.25123332 diff --git a/F2_cc-pvtz/pes_fci.dat b/F2_cc-pvtz/pes_fci.dat new file mode 100644 index 0000000..22122be --- /dev/null +++ b/F2_cc-pvtz/pes_fci.dat @@ -0,0 +1,47 @@ +0.95 -198.89308179 +1.0 -199.01925056 +1.05 -199.10970616 +1.1 -199.17628923 +1.15 -199.22173912 +1.2 -199.25418133 +1.25 -199.27376017 +1.3 -199.28845538 +1.35 -199.29462413 +1.4 -199.29759261 +1.45 -199.29793428 +1.5 -199.29489794 +1.55 -199.29192981 +1.6 -199.28755728 +1.65 -199.28173872 +1.7 -199.27789656 +1.8 -199.26825229 +1.9 -199.25988695 +2.0 -199.25532343 +2.1 -199.25132692 +2.2 -199.24738972 +2.3 -199.24538238 +2.4 -199.24370558 +2.5 -199.24298759 +2.6 -199.24250941 +2.7 -199.24210575 +2.8 -199.24143360 +2.9 -199.24217832 +3.0 -199.24218956 +3.1 -199.24156080 +3.2 -199.24107954 +3.3 -199.24229034 +3.4 -199.24109435 +3.5 -199.24024320 +4.0 -199.24055078 +4.5 -199.24101627 +5.0 -199.24043232 +5.5 -199.24160658 +6.0 -199.24120181 +6.5 -199.24135997 +7.0 -199.24083080 +7.5 -199.24041511 +8.0 -199.24133092 +8.5 -199.24069852 +9.0 -199.24066867 +9.5 -199.24089038 +10.0 -199.24087513 diff --git a/F2_cc-pvtz/pes_pccd.dat b/F2_cc-pvtz/pes_pccd.dat new file mode 100644 index 0000000..ba53f0a --- /dev/null +++ b/F2_cc-pvtz/pes_pccd.dat @@ -0,0 +1,47 @@ +0.95 -198.460061525254 +1.0 -198.581259191345 +1.05 -198.667199261256 +1.1 -198.728399517636 +1.15 -198.772223139399 +1.2 -198.803127696482 +1.25 -198.824210669222 +1.3 -198.837896071577 +1.35 -198.846091008347 +1.4 -198.850282125624 +1.45 -198.851591288230 +1.5 -198.850874289080 +1.55 -198.848817160874 +1.6 -198.845910394550 +1.65 -198.842527685865 +1.7 -198.838937419689 +1.8 -198.831890781455 +1.9 -198.825796249333 +2.0 -198.820644645057 +2.1 -198.816810931028 +2.2 -198.813997383793 +2.3 -198.812021208932 +2.4 -198.810702197117 +2.5 -198.809904045041 +2.6 -198.809496219348 +2.7 -198.809372878651 +2.8 -198.809460152029 +2.9 -198.809677340307 +3.0 -198.809975523738 +3.1 -198.810306455692 +3.2 -198.810644260522 +3.3 -198.810954837066 +3.4 -198.811230581233 +3.5 -198.811461202663 +4.0 -198.812077709941 +4.5 -198.812212625770 +5.0 -198.812197207555 +5.5 -198.812143876189 +6.0 -198.812084730705 +6.5 -198.812029231459 +7.0 -198.811983176554 +7.5 -198.811937146368 +8.0 -198.811899911110 +8.5 -198.811862257337 +9.0 -198.811830606099 +9.5 -198.811799631345 +10.0 -198.811773567705 diff --git a/F2_cc-pvtz/pes_rhf.dat b/F2_cc-pvtz/pes_rhf.dat new file mode 100644 index 0000000..4185f47 --- /dev/null +++ b/F2_cc-pvtz/pes_rhf.dat @@ -0,0 +1,47 @@ +0.95 -198.401763856 +1.0 -198.522948682 +1.05 -198.609056078 +1.1 -198.669078834 +1.15 -198.709612729 +1.2 -198.735526588 +1.25 -198.750448799 +1.3 -198.757115090 +1.35 -198.757612086 +1.4 -198.753545106 +1.45 -198.746154087 +1.5 -198.736396484 +1.55 -198.725009932 +1.6 -198.712561502 +1.65 -198.699486353 +1.7 -198.686117175 +1.8 -198.659440575 +1.9 -198.633850692 +2.0 -198.610000020 +2.1 -198.588145417 +2.2 -198.568326848 +2.3 -198.550470283 +2.4 -198.534444151 +2.5 -198.520092819 +2.6 -198.507257460 +2.7 -198.495787690 +2.8 -198.485546219 +2.9 -198.476409142 +3.0 -198.468264346 +3.1 -198.461009618 +3.2 -198.454551208 +3.3 -198.448802947 +3.4 -198.443685797 +3.5 -198.439127603 +4.0 -198.422643719 +4.5 -198.412709809 +5.0 -198.405969811 +5.5 -198.400834506 +6.0 -198.396654499 +6.5 -198.393148484 +7.0 -198.390158574 +7.5 -198.387577188 +8.0 -198.385325393 +8.5 -198.383343507 +9.0 -198.381585509 +9.5 -198.380015323 +10.0 -198.378604258 diff --git a/F2_cc-pvtz/pes_s0.e2.dat b/F2_cc-pvtz/pes_s0.e2.dat new file mode 100644 index 0000000..7284c91 --- /dev/null +++ b/F2_cc-pvtz/pes_s0.e2.dat @@ -0,0 +1,47 @@ +0.95 -198.45942376 +1.0 -198.58060696 +1.05 -198.66652881 +1.1 -198.72766389 +1.15 -198.77135029 +1.2 -198.80204997 +1.25 -198.82286800 +1.3 -198.83623057 +1.35 -198.84404488 +1.4 -198.84779811 +1.45 -198.84861469 +1.5 -198.84735427 +1.55 -198.84470780 +1.6 -198.84117292 +1.65 -198.83713115 +1.7 -198.83285991 +1.8 -198.82442138 +1.9 -198.81694075 +2.0 -198.81052060 +2.1 -198.80550840 +2.2 -198.80164417 +2.3 -198.79874899 +2.4 -198.79663635 +2.5 -198.79515812 +2.6 -198.79417115 +2.7 -198.79355665 +2.8 -198.79322854 +2.9 -198.79309480 +3.0 -198.79309635 +3.1 -198.79317659 +3.2 -198.79330352 +3.3 -198.79343903 +3.4 -198.79357220 +3.5 -198.79368865 +4.0 -198.79401504 +4.5 -198.79409168 +5.0 -198.79409204 +5.5 -198.79406964 +6.0 -198.79404026 +6.5 -198.79401063 +7.0 -198.79398697 +7.5 -198.79396049 +8.0 -198.79394046 +8.5 -198.79391813 +9.0 -198.79390001 +9.5 -198.79388120 +10.0 -198.79386612 diff --git a/F2_cc-pvtz/pes_s0.e3.dat b/F2_cc-pvtz/pes_s0.e3.dat new file mode 100644 index 0000000..7284c91 --- /dev/null +++ b/F2_cc-pvtz/pes_s0.e3.dat @@ -0,0 +1,47 @@ +0.95 -198.45942376 +1.0 -198.58060696 +1.05 -198.66652881 +1.1 -198.72766389 +1.15 -198.77135029 +1.2 -198.80204997 +1.25 -198.82286800 +1.3 -198.83623057 +1.35 -198.84404488 +1.4 -198.84779811 +1.45 -198.84861469 +1.5 -198.84735427 +1.55 -198.84470780 +1.6 -198.84117292 +1.65 -198.83713115 +1.7 -198.83285991 +1.8 -198.82442138 +1.9 -198.81694075 +2.0 -198.81052060 +2.1 -198.80550840 +2.2 -198.80164417 +2.3 -198.79874899 +2.4 -198.79663635 +2.5 -198.79515812 +2.6 -198.79417115 +2.7 -198.79355665 +2.8 -198.79322854 +2.9 -198.79309480 +3.0 -198.79309635 +3.1 -198.79317659 +3.2 -198.79330352 +3.3 -198.79343903 +3.4 -198.79357220 +3.5 -198.79368865 +4.0 -198.79401504 +4.5 -198.79409168 +5.0 -198.79409204 +5.5 -198.79406964 +6.0 -198.79404026 +6.5 -198.79401063 +7.0 -198.79398697 +7.5 -198.79396049 +8.0 -198.79394046 +8.5 -198.79391813 +9.0 -198.79390001 +9.5 -198.79388120 +10.0 -198.79386612 diff --git a/F2_cc-pvtz/pes_s0.e4.dat b/F2_cc-pvtz/pes_s0.e4.dat new file mode 100644 index 0000000..ac149cc --- /dev/null +++ b/F2_cc-pvtz/pes_s0.e4.dat @@ -0,0 +1,47 @@ +0.95 -198.46006910 +1.0 -198.58126596 +1.05 -198.66720471 +1.1 -198.72840585 +1.15 -198.77223354 +1.2 -198.80314452 +1.25 -198.82423553 +1.3 -198.83793026 +1.35 -198.84613564 +1.4 -198.85033813 +1.45 -198.85165937 +1.5 -198.85095501 +1.55 -198.84891074 +1.6 -198.84601674 +1.65 -198.84264643 +1.7 -198.83906789 +1.8 -198.83204175 +1.9 -198.82596153 +2.0 -198.82081727 +2.1 -198.81698611 +2.2 -198.81416787 +2.3 -198.81218069 +2.4 -198.81084509 +2.5 -198.81002605 +2.6 -198.80959472 +2.7 -198.80944716 +2.8 -198.80951088 +2.9 -198.80970604 +3.0 -198.80998419 +3.1 -198.81029716 +3.2 -198.81061908 +3.3 -198.81091579 +3.4 -198.81117961 +3.5 -198.81140009 +4.0 -198.81198659 +4.5 -198.81211205 +5.0 -198.81209492 +5.5 -198.81204187 +6.0 -198.81198334 +6.5 -198.81192841 +7.0 -198.81188286 +7.5 -198.81183728 +8.0 -198.81180045 +8.5 -198.81176315 +9.0 -198.81173182 +9.5 -198.81170114 +10.0 -198.81167534 diff --git a/F2_cc-pvtz/pes_s2.e2.dat b/F2_cc-pvtz/pes_s2.e2.dat new file mode 100644 index 0000000..24184dd --- /dev/null +++ b/F2_cc-pvtz/pes_s2.e2.dat @@ -0,0 +1,47 @@ +0.95 -198.49746200 +1.0 -198.61926809 +1.05 -198.70668723 +1.1 -198.76944318 +1.15 -198.81397808 +1.2 -198.84467916 +1.25 -198.86493550 +1.3 -198.87741574 +1.35 -198.88418972 +1.4 -198.88684412 +1.45 -198.88660290 +1.5 -198.88439538 +1.55 -198.88091060 +1.6 -198.87667154 +1.65 -198.87206232 +1.7 -198.86735692 +1.8 -198.85836562 +1.9 -198.85033866 +2.0 -198.84384899 +2.1 -198.83899936 +2.2 -198.83516672 +2.3 -198.83226219 +2.4 -198.83008719 +2.5 -198.82847957 +2.6 -198.82729905 +2.7 -198.82643974 +2.8 -198.82581516 +2.9 -198.82535845 +3.0 -198.82501001 +3.1 -198.82473577 +3.2 -198.82451444 +3.3 -198.82433883 +3.4 -198.82421033 +3.5 -198.82412295 +4.0 -198.82396998 +4.5 -198.82390272 +5.0 -198.82383464 +5.5 -198.82376848 +6.0 -198.82370998 +6.5 -198.82365966 +7.0 -198.82361301 +7.5 -198.82357400 +8.0 -198.82354032 +8.5 -198.82351004 +9.0 -198.82348362 +9.5 -198.82345865 +10.0 -198.82343606 diff --git a/F2_cc-pvtz/pes_s2.e3.dat b/F2_cc-pvtz/pes_s2.e3.dat new file mode 100644 index 0000000..fec39c7 --- /dev/null +++ b/F2_cc-pvtz/pes_s2.e3.dat @@ -0,0 +1,47 @@ +0.95 -198.49775738 +1.0 -198.61956927 +1.05 -198.70699671 +1.1 -198.76977375 +1.15 -198.81434803 +1.2 -198.84510480 +1.25 -198.86542964 +1.3 -198.87798956 +1.35 -198.88485461 +1.4 -198.88761268 +1.45 -198.88748787 +1.5 -198.88541365 +1.55 -198.88208041 +1.6 -198.87801007 +1.65 -198.87358458 +1.7 -198.86907462 +1.8 -198.86047796 +1.9 -198.85277622 +2.0 -198.84650794 +2.1 -198.84195358 +2.2 -198.83829996 +2.3 -198.83549197 +2.4 -198.83334875 +2.5 -198.83171532 +2.6 -198.83046374 +2.7 -198.82949727 +2.8 -198.82873889 +2.9 -198.82812674 +3.0 -198.82760974 +3.1 -198.82715564 +3.2 -198.82675381 +3.3 -198.82641193 +3.4 -198.82614173 +3.5 -198.82594100 +4.0 -198.82550854 +4.5 -198.82536149 +5.0 -198.82526907 +5.5 -198.82519472 +6.0 -198.82513168 +6.5 -198.82507767 +7.0 -198.82502921 +7.5 -198.82498783 +8.0 -198.82495190 +8.5 -198.82491983 +9.0 -198.82489157 +9.5 -198.82486560 +10.0 -198.82484214 diff --git a/F2_cc-pvtz/pes_s2.e4.dat b/F2_cc-pvtz/pes_s2.e4.dat new file mode 100644 index 0000000..84b2ec4 --- /dev/null +++ b/F2_cc-pvtz/pes_s2.e4.dat @@ -0,0 +1,47 @@ +0.95 -198.49906349 +1.0 -198.62095079 +1.05 -198.70848439 +1.1 -198.77143415 +1.15 -198.81626072 +1.2 -198.84734371 +1.25 -198.86806565 +1.3 -198.88109525 +1.35 -198.88850549 +1.4 -198.89188605 +1.45 -198.89246037 +1.5 -198.89115910 +1.55 -198.88866683 +1.6 -198.88549642 +1.65 -198.88201814 +1.7 -198.87848882 +1.8 -198.87189429 +1.9 -198.86615156 +2.0 -198.86170204 +2.1 -198.85879200 +2.2 -198.85656910 +2.3 -198.85498911 +2.4 -198.85390627 +2.5 -198.85327680 +2.6 -198.85335798 +2.7 -198.85383429 +2.8 -198.85409822 +2.9 -198.85431194 +3.0 -198.85428422 +3.1 -198.85411602 +3.2 -198.85385681 +3.3 -198.85357570 +3.4 -198.85333341 +3.5 -198.85315425 +4.0 -198.85003069 +4.5 -198.84993801 +5.0 -198.84981646 +5.5 -198.84970331 +6.0 -198.84960457 +6.5 -198.84951970 +7.0 -198.84944455 +7.5 -198.84937995 +8.0 -198.84932369 +8.5 -198.84927360 +9.0 -198.84922931 +9.5 -198.84918895 +10.0 -198.84915250 diff --git a/F2_cc-pvtz/pes_s4.e2.dat b/F2_cc-pvtz/pes_s4.e2.dat new file mode 100644 index 0000000..bb6038c --- /dev/null +++ b/F2_cc-pvtz/pes_s4.e2.dat @@ -0,0 +1,47 @@ +0.95 -198.85922433 +1.0 -198.98298225 +1.05 -199.07200381 +1.1 -199.13521764 +1.15 -199.17915722 +1.2 -199.20863392 +1.25 -199.22722673 +1.3 -199.23763314 +1.35 -199.24191222 +1.4 -199.24165264 +1.45 -199.23808611 +1.5 -199.23216828 +1.55 -199.22463692 +1.6 -199.21606046 +1.65 -199.20687330 +1.7 -199.19740641 +1.8 -199.17856983 +1.9 -199.16084209 +2.0 -199.14483490 +2.1 -199.13075352 +2.2 -199.11857191 +2.3 -199.10815971 +2.4 -199.09933152 +2.5 -199.09189536 +2.6 -199.08566033 +2.7 -199.08045378 +2.8 -199.07612098 +2.9 -199.07252268 +3.0 -199.06953615 +3.1 -199.06705615 +3.2 -199.06499321 +3.3 -199.06326797 +3.4 -199.06181948 +3.5 -199.06059615 +4.0 -199.05666577 +4.5 -199.05466935 +5.0 -199.05347349 +5.5 -199.05262104 +6.0 -199.05194745 +6.5 -199.05139171 +7.0 -199.05092245 +7.5 -199.05052199 +8.0 -199.05017643 +8.5 -199.04987411 +9.0 -199.04960843 +9.5 -199.04937144 +10.0 -199.04916002 diff --git a/F2_cc-pvtz/pes_s4.e3.dat b/F2_cc-pvtz/pes_s4.e3.dat new file mode 100644 index 0000000..b93bbb7 --- /dev/null +++ b/F2_cc-pvtz/pes_s4.e3.dat @@ -0,0 +1,47 @@ +0.95 -198.86282415 +1.0 -198.98680694 +1.05 -199.07610385 +1.1 -199.13966906 +1.15 -199.18404478 +1.2 -199.21403740 +1.25 -199.23322077 +1.3 -199.24428874 +1.35 -199.24929791 +1.4 -199.24983439 +1.45 -199.24712696 +1.5 -199.24212863 +1.55 -199.23557507 +1.6 -199.22803062 +1.65 -199.21992590 +1.7 -199.21158844 +1.8 -199.19512083 +1.9 -199.17985287 +2.0 -199.16633490 +2.1 -199.15468750 +2.2 -199.14482178 +2.3 -199.13655991 +2.4 -199.12969351 +2.5 -199.12401737 +2.6 -199.11934190 +2.7 -199.11550201 +2.8 -199.11235697 +2.9 -199.10978246 +3.0 -199.10767732 +3.1 -199.10595137 +3.2 -199.10453421 +3.3 -199.10336449 +3.4 -199.10239548 +3.5 -199.10158843 +4.0 -199.09910179 +4.5 -199.09795250 +5.0 -199.09732391 +5.5 -199.09689785 +6.0 -199.09656523 +6.5 -199.09629076 +7.0 -199.09606021 +7.5 -199.09586226 +8.0 -199.09569132 +8.5 -199.09554166 +9.0 -199.09541008 +9.5 -199.09529284 +10.0 -199.09518848 diff --git a/F2_cc-pvtz/pes_s4.e4.dat b/F2_cc-pvtz/pes_s4.e4.dat new file mode 100644 index 0000000..2030b91 --- /dev/null +++ b/F2_cc-pvtz/pes_s4.e4.dat @@ -0,0 +1,47 @@ +0.95 -198.87063307 +1.0 -198.99490613 +1.05 -199.08452464 +1.1 -199.14863245 +1.15 -199.19388595 +1.2 -199.22505799 +1.25 -199.24567352 +1.3 -199.25840961 +1.35 -199.26531308 +1.4 -199.26797781 +1.45 -199.26762472 +1.5 -199.26521563 +1.55 -199.26147346 +1.6 -199.25696011 +1.65 -199.25209183 +1.7 -199.24716886 +1.8 -199.23794457 +1.9 -199.23021180 +2.0 -199.22415752 +2.1 -199.21968215 +2.2 -199.21643131 +2.3 -199.21411831 +2.4 -199.21248661 +2.5 -199.21135784 +2.6 -199.21061036 +2.7 -199.21013115 +2.8 -199.20983734 +2.9 -199.20967178 +3.0 -199.20959096 +3.1 -199.20955842 +3.2 -199.20955729 +3.3 -199.20957149 +3.4 -199.20959422 +3.5 -199.20962110 +4.0 -199.20973520 +4.5 -199.20978918 +5.0 -199.20981105 +5.5 -199.20981853 +6.0 -199.20982019 +6.5 -199.20982070 +7.0 -199.20981926 +7.5 -199.20981697 +8.0 -199.20981523 +8.5 -199.20981316 +9.0 -199.20981097 +9.5 -199.20980867 +10.0 -199.20980708 diff --git a/F2_cc-pvtz/pes_s6.e3.dat b/F2_cc-pvtz/pes_s6.e3.dat new file mode 100644 index 0000000..c309591 --- /dev/null +++ b/F2_cc-pvtz/pes_s6.e3.dat @@ -0,0 +1,47 @@ +0.95 -198.86783596 +1.0 -198.99201272 +1.05 -199.08150492 +1.1 -199.14523484 +1.15 -199.18974237 +1.2 -199.21982615 +1.25 -199.23907173 +1.3 -199.25017532 +1.35 -199.25519518 +1.4 -199.25572527 +1.45 -199.25299885 +1.5 -199.24797427 +1.55 -199.24139206 +1.6 -199.23381778 +1.65 -199.22568567 +1.7 -199.21732714 +1.8 -199.20083079 +1.9 -199.18556061 +2.0 -199.17205055 +2.1 -199.16042386 +2.2 -199.15058798 +2.3 -199.14235491 +2.4 -199.13550934 +2.5 -199.12984032 +2.6 -199.12515560 +2.7 -199.12129022 +2.8 -199.11810395 +2.9 -199.11547571 +3.0 -199.11330865 +3.1 -199.11151821 +3.2 -199.11003383 +3.3 -199.10880063 +3.4 -199.10777288 +3.5 -199.10691229 +4.0 -199.10424894 +4.5 -199.10302957 +5.0 -199.10237449 +5.5 -199.10193611 +6.0 -199.10159577 +6.5 -199.10131531 +7.0 -199.10107947 +7.5 -199.10087773 +8.0 -199.10070345 +8.5 -199.10055111 +9.0 -199.10041706 +9.5 -199.10029813 +10.0 -199.10019195 diff --git a/F2_cc-pvtz/pes_s6.e4.dat b/F2_cc-pvtz/pes_s6.e4.dat new file mode 100644 index 0000000..c695c53 --- /dev/null +++ b/F2_cc-pvtz/pes_s6.e4.dat @@ -0,0 +1,47 @@ +0.95 -198.88323516 +1.0 -199.00799414 +1.05 -199.09820659 +1.1 -199.16299790 +1.15 -199.20860220 +1.2 -199.24020285 +1.25 -199.26093312 +1.3 -199.27372649 +1.35 -199.28061811 +1.4 -199.28312882 +1.45 -199.28269244 +1.5 -199.28016858 +1.55 -199.27622645 +1.6 -199.27158315 +1.65 -199.26658468 +1.7 -199.26153420 +1.8 -199.25199633 +1.9 -199.24407498 +2.0 -199.23791949 +2.1 -199.23358223 +2.2 -199.22991616 +2.3 -199.22756744 +2.4 -199.22582574 +2.5 -199.22461731 +2.6 -199.22379067 +2.7 -199.22324399 +2.8 -199.22282752 +2.9 -199.22258479 +3.0 -199.22238090 +3.1 -199.22227337 +3.2 -199.22219329 +3.3 -199.22214483 +3.4 -199.22208561 +3.5 -199.22206708 +4.0 -199.21832294 +4.5 -199.22205321 +5.0 -199.22205545 +5.5 -199.22205990 +6.0 -199.22205634 +6.5 -199.22205237 +7.0 -199.22205737 +7.5 -199.22205781 +8.0 -199.22206175 +8.5 -199.22206135 +9.0 -199.22206434 +9.5 -199.22206748 +10.0 -199.22206220 diff --git a/F2_cc-pvtz/pes_s8.e4.dat b/F2_cc-pvtz/pes_s8.e4.dat new file mode 100644 index 0000000..324e533 --- /dev/null +++ b/F2_cc-pvtz/pes_s8.e4.dat @@ -0,0 +1,47 @@ +0.95 -198.89275642 +1.0 -199.01800749 +1.05 -199.10888569 +1.1 -199.17374378 +1.15 -199.21981354 +1.2 -199.25057841 +1.25 -199.27153173 +1.3 -199.28471197 +1.35 -199.29155660 +1.4 -199.29399360 +1.45 -199.29378729 +1.5 -199.29128917 +1.55 -199.28762136 +1.6 -199.28231925 +1.65 -199.27683927 +1.7 -199.27170721 +1.8 -199.26152751 +1.9 -199.25321452 +2.0 -199.24675978 +2.1 -199.24173273 +2.2 -199.23782534 +2.3 -199.23500984 +2.4 -199.23337617 +2.5 -199.23190313 +2.6 -199.23086522 +2.7 -199.23030463 +2.8 -199.22966382 +2.9 -199.22942658 +3.0 -199.22916507 +3.1 -199.22895996 +3.2 -199.22875670 +3.3 -199.22877613 +3.4 -199.22872250 +3.5 -199.22869949 +4.0 -199.22850192 +4.5 -199.22843071 +5.0 -199.22844756 +5.5 -199.22839822 +6.0 -199.22849531 +6.5 -199.22844849 +7.0 -199.22857918 +7.5 -199.22849827 +8.0 -199.22844187 +8.5 -199.22853101 +9.0 -199.22850655 +9.5 -199.22851114 +10.0 -199.22852799 diff --git a/F2_cc-pvtz/plot_error.gnu b/F2_cc-pvtz/plot_error.gnu new file mode 100644 index 0000000..ab7e8b0 --- /dev/null +++ b/F2_cc-pvtz/plot_error.gnu @@ -0,0 +1,49 @@ +#!/bin/gnuplot + +set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +set output 'plot_error.png' + +#set xrange[0.95:5.0] +set xrange[0.95:10.0] +# VIEW 1 +#set logscale y +#set yrange[1.0e-3:1.0] +# VIEW 2 +#set yrange[0.0:0.35] +# VIEW 3 +set yrange[0.0:0.15] +# VIEW 4 +#set yrange[0.0:0.02] + +set style line 1 dt 1 lw 1 linecolor rgb "gray" +set style line 2 dt 1 lw 1 linecolor rgb "red" +set style line 3 dt 1 lw 1 linecolor rgb "green" +set style line 4 dt 1 lw 1 linecolor rgb "blue" +set style line 5 dt 2 lw 1 linecolor rgb "blue" +set style line 6 dt 1 lw 1 linecolor rgb "orange" + +set xlabel 'Distance (angstrom)' +set ylabel 'Energy error (Hartree)' + +plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \ + '< paste pes_fci.dat pes_s4.e2.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_s6.e3.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_s8.e4.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_CIo1.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo3.dat' using 1:($4-$2) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_CIo3.5.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo4.dat' using 1:($4-$2) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_pccd.dat' using 1:($4-$2) w l ls 6 notitle, \ + '< paste pes_fci.dat pes_fci.dat' using 1:($4-$2) w l ls 2 notitle +# '< paste pes_fci.dat pes_s0.e2.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s2.e2.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s2.e3.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s4.e3.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s0.e4.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s2.e4.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s4.e4.dat' using 1:($4-$2) w l ls 1 notitle, \ + +#pause -1 diff --git a/F2_cc-pvtz/plot_frac.gnu b/F2_cc-pvtz/plot_frac.gnu new file mode 100644 index 0000000..4b8bf48 --- /dev/null +++ b/F2_cc-pvtz/plot_frac.gnu @@ -0,0 +1,43 @@ +#!/bin/gnuplot + +set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +set output 'plot_frac.png' + +set xrange[0.95:5.0] +# VIEW 1 +#set yrange[0.0:1.0] +# VIEW 2 +set yrange[0.75:1.0] + +set style line 1 dt 1 lw 1 linecolor rgb "gray" +set style line 2 dt 1 lw 1 linecolor rgb "red" +set style line 3 dt 1 lw 1 linecolor rgb "green" +set style line 4 dt 1 lw 1 linecolor rgb "blue" +set style line 5 dt 2 lw 1 linecolor rgb "blue" +set style line 6 dt 1 lw 1 linecolor rgb "orange" + +set xlabel 'Distance (angstrom)' +set ylabel 'Energy error (Hartree)' + +plot '< paste pes_fci.dat pes_rhf.dat pes_rhf.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_s4.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_s6.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_s8.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo1.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo1.5.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo2.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo2.5.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo3.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo3.5.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo4.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_pccd.dat' using 1:(($6-$4)/($2-$4)) w l ls 6 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_fci.dat' using 1:(($6-$4)/($2-$4)) w l ls 2 notitle +# '< paste pes_fci.dat pes_rhf.dat pes_s0.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s2.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s2.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s4.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s0.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s2.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s4.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ + +#pause -1 diff --git a/F2_cc-pvtz/plot_pes.gnu b/F2_cc-pvtz/plot_pes.gnu new file mode 100644 index 0000000..3c8c130 --- /dev/null +++ b/F2_cc-pvtz/plot_pes.gnu @@ -0,0 +1,44 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' + +#set xrange[0.95:6.0] +set xrange[0.95:10.0] +# VIEW 1: +#set yrange[-199.35:-198.75] +# VIEW 2: +set yrange[-199.35:-199.00] + +set style line 1 dt 1 lw 1 linecolor rgb "gray" +set style line 2 dt 1 lw 1 linecolor rgb "red" +set style line 3 dt 1 lw 1 linecolor rgb "green" +set style line 4 dt 1 lw 1 linecolor rgb "blue" +set style line 5 dt 2 lw 1 linecolor rgb "blue" +set style line 6 dt 1 lw 1 linecolor rgb "orange" + +set xlabel 'Distance (angstrom)' +set ylabel 'Energy (Hartree)' + +plot 'pes_rhf.dat' w l ls 1 notitle, \ + 'pes_s4.e2.dat' w l ls 3 notitle, \ + 'pes_s6.e3.dat' w l ls 3 notitle, \ + 'pes_s8.e4.dat' w l ls 3 notitle, \ + 'pes_CIo1.dat' w l ls 5 notitle, \ + 'pes_CIo1.5.dat' w l ls 5 notitle, \ + 'pes_CIo2.dat' w l ls 4 notitle, \ + 'pes_CIo2.5.dat' w l ls 5 notitle, \ + 'pes_CIo3.dat' w l ls 4 notitle, \ + 'pes_CIo3.5.dat' w l ls 5 notitle, \ + 'pes_CIo4.dat' w l ls 4 notitle, \ + 'pes_pccd.dat' w l ls 6 notitle, \ + 'pes_fci.dat' w l ls 2 notitle +# 'pes_s0.e2.dat' w l ls 1 notitle, \ +# 'pes_s2.e2.dat' w l ls 1 notitle, \ +# 'pes_s2.e3.dat' w l ls 1 notitle, \ +# 'pes_s4.e3.dat' w l ls 1 notitle, \ +# 'pes_s0.e4.dat' w l ls 1 notitle, \ +# 'pes_s2.e4.dat' w l ls 1 notitle, \ +# 'pes_s4.e4.dat' w l ls 1 notitle, \ + +pause -1 diff --git a/H2O_cc-pvdz/pes_CIo1.5.dat b/H2O_cc-pvdz/pes_CIo1.5.dat new file mode 100644 index 0000000..740ee4d --- /dev/null +++ b/H2O_cc-pvdz/pes_CIo1.5.dat @@ -0,0 +1,48 @@ +0.6 -75.42430569 +0.65 -75.67522508 +0.7 -75.84574482 +0.75 -75.95945349 +0.8 -76.03217440 +0.85 -76.07502413 +0.9 -76.09671402 +0.9572 -76.10325696 +1.0 -76.09913913 +1.05 -76.08755549 +1.1 -76.07096177 +1.2 -76.02956127 +1.3 -75.98353895 +1.4 -75.93718511 +1.5 -75.89287219 +1.6 -75.85225675 +1.7 -75.81508014 +1.8 -75.78232510 +1.9 -75.75354571 +2.0 -75.72777282 +2.1 -75.69149233 +2.2 -75.67557928 +2.3 -75.68441529 +2.4 -75.68899788 +2.5 -75.69151716 +2.6 -75.69299329 +2.7 -75.69388722 +2.8 -75.69443440 +2.9 -75.69476757 +3.0 -75.69496508 +3.1 -75.69507537 +3.2 -75.69512900 +3.3 -75.69514540 +3.4 -75.69513771 +3.5 -75.69511489 +3.6 -75.69508309 +3.7 -75.69504702 +3.8 -75.69500942 +3.9 -75.69497252 +4.0 -75.69493737 +4.5 -75.69479908 +5.0 -75.69470880 +5.5 -75.69464183 +6.0 -75.69458778 +6.5 -75.69454270 +7.0 -75.69450436 +7.5 -75.69440868 +8.0 -75.69438020 diff --git a/H2O_cc-pvdz/pes_CIo1.dat b/H2O_cc-pvdz/pes_CIo1.dat new file mode 100644 index 0000000..03940cb --- /dev/null +++ b/H2O_cc-pvdz/pes_CIo1.dat @@ -0,0 +1,48 @@ +0.6 -75.39716459 +0.65 -75.64760784 +0.7 -75.81729333 +0.75 -75.92879962 +0.8 -76.00102108 +0.85 -76.04443626 +0.9 -76.06612625 +0.9572 -76.07211965 +1.0 -76.06728947 +1.05 -76.05464270 +1.1 -76.03684711 +1.2 -75.99283849 +1.3 -75.94506125 +1.4 -75.89865323 +1.5 -75.85623940 +1.6 -75.81779405 +1.7 -75.78352925 +1.8 -75.75299751 +1.9 -75.72622115 +2.0 -75.70273869 +2.1 -75.66851136 +2.2 -75.65708986 +2.3 -75.66686523 +2.4 -75.67162843 +2.5 -75.67423446 +2.6 -75.67580286 +2.7 -75.67682928 +2.8 -75.67755735 +2.9 -75.67811069 +3.0 -75.67852840 +3.1 -75.67879543 +3.2 -75.67893956 +3.3 -75.67900326 +3.4 -75.67902431 +3.5 -75.67902658 +3.6 -75.67901763 +3.7 -75.67900162 +3.8 -75.67898376 +3.9 -75.67896547 +4.0 -75.67894417 +4.5 -75.67884376 +5.0 -75.67876378 +5.5 -75.67869835 +6.0 -75.67864578 +6.5 -75.67860168 +7.0 -75.67856244 +7.5 -75.67850213 +8.0 -75.67847396 diff --git a/H2O_cc-pvdz/pes_CIo2.5.dat b/H2O_cc-pvdz/pes_CIo2.5.dat new file mode 100644 index 0000000..ae078ed --- /dev/null +++ b/H2O_cc-pvdz/pes_CIo2.5.dat @@ -0,0 +1,48 @@ +0.6 -75.53941089 +0.65 -75.79302796 +0.7 -75.96602014 +0.75 -76.08159278 +0.8 -76.15606849 +0.85 -76.20100066 +0.9 -76.22469649 +0.9572 -76.23344449 +1.0 -76.23092402 +1.05 -76.22114425 +1.1 -76.20626493 +1.2 -76.16781957 +1.3 -76.12478369 +1.4 -76.08206825 +1.5 -76.04223500 +1.6 -76.00647926 +1.7 -75.97521063 +1.8 -75.94854487 +1.9 -75.92628595 +2.0 -75.90800376 +2.1 -75.88955583 +2.2 -75.86723511 +2.3 -75.84972051 +2.4 -75.83626157 +2.5 -75.82607821 +2.6 -75.81849002 +2.7 -75.81290655 +2.8 -75.80883287 +2.9 -75.80588260 +3.0 -75.80375663 +3.1 -75.80222319 +3.2 -75.80111227 +3.3 -75.80030786 +3.4 -75.79972661 +3.5 -75.79930823 +3.6 -75.79900799 +3.7 -75.79879208 +3.8 -75.79863779 +3.9 -75.79852683 +4.0 -75.79844740 +4.5 -75.79828718 +5.0 -75.79826108 +5.5 -75.79825726 +6.0 -75.79825639 +6.5 -75.79825612 +7.0 -75.79825592 +7.5 -75.77699586 +8.0 -75.77695846 diff --git a/H2O_cc-pvdz/pes_CIo2.dat b/H2O_cc-pvdz/pes_CIo2.dat new file mode 100644 index 0000000..21da1b2 --- /dev/null +++ b/H2O_cc-pvdz/pes_CIo2.dat @@ -0,0 +1,48 @@ +0.6 -75.53811987 +0.65 -75.79163448 +0.7 -75.96450601 +0.75 -76.07992047 +0.8 -76.15424827 +0.85 -76.19903004 +0.9 -76.22254785 +0.9572 -76.23105974 +1.0 -76.22833818 +1.05 -76.21829182 +1.1 -76.20310312 +1.2 -76.16387042 +1.3 -76.11977373 +1.4 -76.07569591 +1.5 -76.03423988 +1.6 -75.99666038 +1.7 -75.96346674 +1.8 -75.93474148 +1.9 -75.91038894 +2.0 -75.89009758 +2.1 -75.86969484 +2.2 -75.84631540 +2.3 -75.82848809 +2.4 -75.81502617 +2.5 -75.80495177 +2.6 -75.79749319 +2.7 -75.79203159 +2.8 -75.78807186 +2.9 -75.78522528 +3.0 -75.78318525 +3.1 -75.78172250 +3.2 -75.78067466 +3.3 -75.77992404 +3.4 -75.77938665 +3.5 -75.77899993 +3.6 -75.77871804 +3.7 -75.77851437 +3.8 -75.77836339 +3.9 -75.77825359 +4.0 -75.77817217 +4.5 -75.77798128 +5.0 -75.77791960 +5.5 -75.77789346 +6.0 -75.77787105 +6.5 -75.77785217 +7.0 -75.77783604 +7.5 -75.76613607 +8.0 -75.76609780 diff --git a/H2O_cc-pvdz/pes_CIo3.5.dat b/H2O_cc-pvdz/pes_CIo3.5.dat new file mode 100644 index 0000000..50313ae --- /dev/null +++ b/H2O_cc-pvdz/pes_CIo3.5.dat @@ -0,0 +1,48 @@ +0.6 -75.54375421 +0.65 -75.79770374 +0.7 -75.97104392 +0.75 -76.08699148 +0.8 -76.16182434 +0.85 -76.20712880 +0.9 -76.23123998 +0.9572 -76.24052303 +1.0 -76.23845011 +1.05 -76.22924846 +1.1 -76.21500793 +1.2 -76.17803029 +1.3 -76.13672074 +1.4 -76.09598117 +1.5 -76.05838480 +1.6 -76.02519010 +1.7 -75.99685922 +1.8 -75.97344370 +1.9 -75.95468385 +2.0 -75.94010848 +2.1 -75.92874030 +2.2 -75.91936688 +2.3 -75.91237734 +2.4 -75.90728589 +2.5 -75.90361898 +2.6 -75.90098725 +2.7 -75.89909611 +2.8 -75.89773339 +2.9 -75.89675019 +3.0 -75.89603858 +3.1 -75.89551943 +3.2 -75.89513749 +3.3 -75.89485605 +3.4 -75.89464809 +3.5 -75.89449412 +3.6 -75.89437970 +3.7 -75.89429431 +3.8 -75.89423047 +3.9 -75.89418277 +4.0 -75.89414688 +4.5 -75.89406649 +5.0 -75.89404981 +5.5 -75.89404629 +6.0 -75.89404499 +6.5 -75.89404444 +7.0 -75.89404213 +7.5 -75.82571454 +8.0 -75.82571064 diff --git a/H2O_cc-pvdz/pes_CIo3.dat b/H2O_cc-pvdz/pes_CIo3.dat new file mode 100644 index 0000000..901ae9a --- /dev/null +++ b/H2O_cc-pvdz/pes_CIo3.dat @@ -0,0 +1,48 @@ +0.6 -75.54204132 +0.65 -75.79585818 +0.7 -75.96904446 +0.75 -76.08477900 +0.8 -76.15947359 +0.85 -76.20468731 +0.9 -76.22867387 +0.9572 -76.23776784 +1.0 -76.23552146 +1.05 -76.22608895 +1.1 -76.21159930 +1.2 -76.17410900 +1.3 -76.13232138 +1.4 -76.09116174 +1.5 -76.05319204 +1.6 -76.01952064 +1.7 -75.99056135 +1.8 -75.96638963 +1.9 -75.94676631 +2.0 -75.93117364 +2.1 -75.91788934 +2.2 -75.90499893 +2.3 -75.89485179 +2.4 -75.88712351 +2.5 -75.88135794 +2.6 -75.87712888 +2.7 -75.87408898 +2.8 -75.87197981 +2.9 -75.87060046 +3.0 -75.86972394 +3.1 -75.86911507 +3.2 -75.86864335 +3.3 -75.86827252 +3.4 -75.86798829 +3.5 -75.86777571 +3.6 -75.86761871 +3.7 -75.86750363 +3.8 -75.86741929 +3.9 -75.86735761 +4.0 -75.86731241 +4.5 -75.86721496 +5.0 -75.86719593 +5.5 -75.86719179 +6.0 -75.86719014 +6.5 -75.86718928 +7.0 -75.86718856 +7.5 -75.81887778 +8.0 -75.81887446 diff --git a/H2O_cc-pvdz/pes_CIo4.dat b/H2O_cc-pvdz/pes_CIo4.dat new file mode 100644 index 0000000..37a4f63 --- /dev/null +++ b/H2O_cc-pvdz/pes_CIo4.dat @@ -0,0 +1,48 @@ +0.6 -75.54434089 +0.65 -75.79834497 +0.7 -75.97173943 +0.75 -76.08773102 +0.8 -76.16262396 +0.85 -76.20799996 +0.9 -76.23218177 +0.9572 -76.24154515 +1.0 -76.23953230 +1.05 -76.23040084 +1.1 -76.21623043 +1.2 -76.17938960 +1.3 -76.13822856 +1.4 -76.09767565 +1.5 -76.06031765 +1.6 -76.02740369 +1.7 -75.99941113 +1.8 -75.97636921 +1.9 -75.95801363 +2.0 -75.94386862 +2.1 -75.93330519 +2.2 -75.92561279 +2.3 -75.92018324 +2.4 -75.91640544 +2.5 -75.91378811 +2.6 -75.91196854 +2.7 -75.91069398 +2.8 -75.90979495 +2.9 -75.90915856 +3.0 -75.90870476 +3.1 -75.90837499 +3.2 -75.90813051 +3.3 -75.90794814 +3.4 -75.90781101 +3.5 -75.90770747 +3.6 -75.90762878 +3.7 -75.90756866 +3.8 -75.90752247 +3.9 -75.90748703 +4.0 -75.90745967 +4.5 -75.90739522 +5.0 -75.90738076 +5.5 -75.90737758 +6.0 -75.90737641 +6.5 -75.90737596 +7.0 -75.90737558 +7.5 -75.82515924 +8.0 -75.82515160 diff --git a/H2O_cc-pvdz/pes_fci.dat b/H2O_cc-pvdz/pes_fci.dat index e163481..3bc589c 100644 --- a/H2O_cc-pvdz/pes_fci.dat +++ b/H2O_cc-pvdz/pes_fci.dat @@ -1,23 +1,48 @@ -0.6 -75.54438221 -0.65 -75.79839525 -0.7 -75.97179917 -0.75 -76.08779799 -0.8 -76.16269930 -0.85 -76.20808510 -0.9 -76.23227683 -0.9572 -76.24165422 -1.0 -76.23965369 -1.05 -76.23053789 -1.1 -76.21638465 -1.2 -76.17958245 -1.3 -76.13846766 -1.4 -76.09796519 -1.5 -76.06065770 -1.6 -76.02780149 -1.7 -75.99987762 -1.8 -75.97690150 -1.9 -75.95860490 -2.0 -75.94452072 -2.1 -75.93404333 -2.2 -75.92648786 -2.3 -75.92116896 +0.6 -75.54438198 +0.65 -75.79839382 +0.7 -75.97179636 +0.75 -76.08780012 +0.8 -76.16270247 +0.85 -76.20808499 +0.9 -76.23227696 +0.9572 -76.24165434 +1.0 -76.23965512 +1.05 -76.23053791 +1.1 -76.21638739 +1.2 -76.17959019 +1.3 -76.13847886 +1.4 -76.09796510 +1.5 -76.06066147 +1.6 -76.02780490 +1.7 -75.99988050 +1.8 -75.97690430 +1.9 -75.95861198 +2.0 -75.94452221 +2.1 -75.93404392 +2.2 -75.92648437 +2.3 -75.92116147 +2.4 -75.91747010 +2.5 -75.91491584 +2.6 -75.91314369 +2.7 -75.91190069 +2.8 -75.91101926 +2.9 -75.91038742 +3.0 -75.90993063 +3.1 -75.90959750 +3.2 -75.90935224 +3.3 -75.90917126 +3.4 -75.90903602 +3.5 -75.90893405 +3.6 -75.90885669 +3.7 -75.90879746 +3.8 -75.90875203 +3.9 -75.90871701 +4.0 -75.90868996 +4.5 -75.90862618 +5.0 -75.90861190 +5.5 -75.90860886 +6.0 -75.90860778 +6.5 -75.90860741 +7.0 -75.90860532 +7.5 -75.82579117 +8.0 -75.82578712 diff --git a/H2O_cc-pvdz/pes_pccd.dat b/H2O_cc-pvdz/pes_pccd.dat new file mode 100644 index 0000000..f76f4b1 --- /dev/null +++ b/H2O_cc-pvdz/pes_pccd.dat @@ -0,0 +1,48 @@ +0.6 -75.3929005567342 +0.65 -75.6433108973224 +0.7 -75.8130044589901 +0.75 -75.9244626848253 +0.8 -75.9965835235025 +0.85 -76.0400265139455 +0.9 -76.0617669963325 +0.9572 -76.0677996662791 +1.0 -76.0629733415982 +1.05 -76.0502918802252 +1.1 -76.0324159502303 +1.2 -75.9883124535154 +1.3 -75.9406022305372 +1.4 -75.8942994042176 +1.5 -75.8519088210701 +1.6 -75.8141958219206 +1.7 -75.7812401364142 +1.8 -75.7527356770788 +1.9 -75.7289279360640 +2.0 -75.7094814384805 +2.1 -75.6679812692083 +2.2 -75.6443772152241 +2.3 -75.6515372720679 +2.4 -75.6608340345281 +2.5 -75.6688052746097 +2.6 -75.6752065291809 +2.7 -75.6802745167057 +2.8 -75.6842605207149 +2.9 -75.6873703496156 +3.0 -75.6897651665780 +3.1 -75.6915754827231 +3.2 -75.6929348736240 +3.3 -75.6939511283148 +3.4 -75.6947145188397 +3.5 -75.6952897386220 +3.6 -75.6957185959186 +3.7 -75.6960382526792 +3.8 -75.6962741170138 +3.9 -75.6964493933114 +4.0 -75.6965744751731 +4.5 -75.6968196351715 +5.0 -75.6968557780592 +5.5 -75.6968583041716 +6.0 -75.6968591687617 +6.5 -75.6968595968360 +7.0 -75.6968599094604 +7.5 -75.6968601181390 +8.0 -75.6968602571844 diff --git a/H2O_cc-pvdz/pes_rhf.dat b/H2O_cc-pvdz/pes_rhf.dat index c849cf7..9f68eaf 100644 --- a/H2O_cc-pvdz/pes_rhf.dat +++ b/H2O_cc-pvdz/pes_rhf.dat @@ -1,41 +1,48 @@ -0.6 -75.3568975242 -0.65 -75.6066190949 -0.7 -75.7760420143 -0.75 -75.8882746249 -0.8 -75.9595194088 -0.85 -76.0012679170 -0.9 -76.0217714354 -0.9572 -76.0267986975 -1.0 -76.0214165904 -1.05 -76.0081795937 -1.1 -75.9896837563 -1.2 -75.9433675807 -1.3 -75.8913593519 -1.4 -75.8383103016 -1.5 -75.7866292641 -1.6 -75.7375035849 -1.7 -75.6914366396 -1.8 -75.6485629265 -1.9 -75.6088392096 -2.0 -75.5721503260 -2.1 -75.5383106229 -2.1 -75.5389011262 -2.2 -75.5131641476 -2.3 -75.4938999403 -2.4 -75.4791290826 -2.5 -75.4675733288 -2.6 -75.4583761182 -2.7 -75.4509478747 -2.8 -75.4448723810 -2.9 -75.4398476414 -3.0 -75.4356484577 -3.1 -75.4321030129 -3.2 -75.4290781901 -3.3 -75.4264700454 -3.4 -75.4241971939 -3.5 -75.4221958674 -3.6 -75.4204160351 -3.7 -75.4188183161 -3.8 -75.4173715465 -3.9 -75.4160508995 -4.0 -75.4148364608 +0.6 -75.3568975242 +0.65 -75.6066190949 +0.7 -75.7760420143 +0.75 -75.8882746249 +0.8 -75.9595194088 +0.85 -76.0012679170 +0.9 -76.0217714354 +0.9572 -76.0267986975 +1.0 -76.0214165904 +1.05 -76.0081795937 +1.1 -75.9896837563 +1.2 -75.9433675807 +1.3 -75.8913593519 +1.4 -75.8383103016 +1.5 -75.7866292641 +1.6 -75.7375035849 +1.7 -75.6914366396 +1.8 -75.6485629265 +1.9 -75.6088392096 +2.0 -75.5721503260 +2.1 -75.5389011262 +2.2 -75.5131641476 +2.3 -75.4938999403 +2.4 -75.4791290826 +2.5 -75.4675733288 +2.6 -75.4583761182 +2.7 -75.4509478747 +2.8 -75.4448723810 +2.9 -75.4398476414 +3.0 -75.4356484577 +3.1 -75.4321030129 +3.2 -75.4290781901 +3.3 -75.4264700454 +3.4 -75.4241971939 +3.5 -75.4221958674 +3.6 -75.4204160351 +3.7 -75.4188183161 +3.8 -75.4173715465 +3.9 -75.4160508995 +4.0 -75.4148364608 +4.5 -75.4098894734 +5.0 -75.4061217431 +5.5 -75.4030733654 +6.0 -75.4005374918 +6.5 -75.3983922516 +7.0 -75.3965535804 +7.5 -75.3949601190 +8.0 -75.3935658743 diff --git a/H2O_cc-pvdz/pes_s0.e2.dat b/H2O_cc-pvdz/pes_s0.e2.dat index 146efa1..581ddf6 100644 --- a/H2O_cc-pvdz/pes_s0.e2.dat +++ b/H2O_cc-pvdz/pes_s0.e2.dat @@ -1,40 +1,48 @@ -0.6 -75.39712523 -0.65 -75.64757049 -0.7 -75.81725834 -0.75 -75.92876726 -0.8 -76.00098782 -0.85 -76.04439573 -0.9 -76.06607937 -0.9572 -76.07206572 -1.0 -76.06722824 -1.05 -76.05456840 -1.1 -76.03674990 -1.2 -75.99264443 -1.3 -75.94466432 -1.4 -75.89792403 -1.5 -75.85505544 -1.6 -75.81608398 -1.7 -75.78126592 -1.8 -75.75013026 -1.9 -75.72277956 -2.0 -75.69884406 -2.1 -75.67255284 -2.2 -75.65762026 -2.3 -75.64120975 -2.4 -75.62650314 -2.5 -75.61341938 -2.6 -75.60178996 -2.7 -75.59145528 +0.6 -75.39712741 +0.65 -75.64757002 +0.7 -75.81725627 +0.75 -75.92876752 +0.8 -76.00098809 +0.85 -76.04439565 +0.9 -76.06607935 +0.9572 -76.07206558 +1.0 -76.06722844 +1.05 -76.05456833 +1.1 -76.03675002 +1.2 -75.99264447 +1.3 -75.94466438 +1.4 -75.89792383 +1.5 -75.85505499 +1.6 -75.81608524 +1.7 -75.78126669 +1.8 -75.75013089 +1.9 -75.72277887 +2.0 -75.69884278 +2.1 -75.66331181 +2.2 -75.64196033 +2.3 -75.64467386 +2.4 -75.65027137 +2.5 -75.65533337 +2.6 -75.65943018 +2.7 -75.66267185 2.8 -75.66523820 2.9 -75.66728120 3.0 -75.66888388 3.1 -75.67007976 -3.2 -75.67190858 -3.3 -75.67225052 -3.4 -75.67249368 -3.5 -75.67266858 -3.6 -75.67279239 -3.7 -75.67287598 -3.8 -75.67293300 -3.9 -75.67296952 -4.0 -75.67298994 +3.2 -75.67094318 +3.3 -75.67155777 +3.4 -75.67199746 +3.5 -75.67231489 +3.6 -75.67253945 +3.7 -75.67269793 +3.8 -75.67280667 +3.9 -75.67288180 +4.0 -75.67292837 +4.5 -75.67296630 +5.0 -75.67291643 +5.5 -75.67286284 +6.0 -75.67281908 +6.5 -75.67278235 +7.0 -75.67275114 +7.5 -75.67272427 +8.0 -75.67270088 diff --git a/H2O_cc-pvdz/pes_s0.e3.dat b/H2O_cc-pvdz/pes_s0.e3.dat new file mode 100644 index 0000000..581ddf6 --- /dev/null +++ b/H2O_cc-pvdz/pes_s0.e3.dat @@ -0,0 +1,48 @@ +0.6 -75.39712741 +0.65 -75.64757002 +0.7 -75.81725627 +0.75 -75.92876752 +0.8 -76.00098809 +0.85 -76.04439565 +0.9 -76.06607935 +0.9572 -76.07206558 +1.0 -76.06722844 +1.05 -76.05456833 +1.1 -76.03675002 +1.2 -75.99264447 +1.3 -75.94466438 +1.4 -75.89792383 +1.5 -75.85505499 +1.6 -75.81608524 +1.7 -75.78126669 +1.8 -75.75013089 +1.9 -75.72277887 +2.0 -75.69884278 +2.1 -75.66331181 +2.2 -75.64196033 +2.3 -75.64467386 +2.4 -75.65027137 +2.5 -75.65533337 +2.6 -75.65943018 +2.7 -75.66267185 +2.8 -75.66523820 +2.9 -75.66728120 +3.0 -75.66888388 +3.1 -75.67007976 +3.2 -75.67094318 +3.3 -75.67155777 +3.4 -75.67199746 +3.5 -75.67231489 +3.6 -75.67253945 +3.7 -75.67269793 +3.8 -75.67280667 +3.9 -75.67288180 +4.0 -75.67292837 +4.5 -75.67296630 +5.0 -75.67291643 +5.5 -75.67286284 +6.0 -75.67281908 +6.5 -75.67278235 +7.0 -75.67275114 +7.5 -75.67272427 +8.0 -75.67270088 diff --git a/H2O_cc-pvdz/pes_s0.e4.dat b/H2O_cc-pvdz/pes_s0.e4.dat index 51300ff..8fddfdb 100644 --- a/H2O_cc-pvdz/pes_s0.e4.dat +++ b/H2O_cc-pvdz/pes_s0.e4.dat @@ -1,40 +1,48 @@ -0.6 -75.39745652 -0.65 -75.64792426 -0.7 -75.81762918 -0.75 -75.92914056 -0.8 -76.00139087 -0.85 -76.04484052 -0.9 -76.06655948 -0.9572 -76.07258180 -1.0 -76.06777075 -1.05 -76.05514570 -1.1 -76.03737279 -1.2 -75.99342374 -1.3 -75.94575362 -1.4 -75.89957905 -1.5 -75.85767655 -1.6 -75.82016565 -1.7 -75.78743242 -1.8 -75.75910575 -1.9 -75.73537189 -2.0 -75.71583270 -2.1 -75.69252013 -2.2 -75.68467545 -2.3 -75.67416543 -2.4 -75.66541836 -2.5 -75.65825182 -2.6 -75.65237931 -2.7 -75.64755309 +0.6 -75.39745870 +0.65 -75.64792379 +0.7 -75.81762710 +0.75 -75.92914083 +0.8 -76.00139115 +0.85 -76.04484044 +0.9 -76.06655946 +0.9572 -76.07258165 +1.0 -76.06777095 +1.05 -76.05514563 +1.1 -76.03737292 +1.2 -75.99342379 +1.3 -75.94575368 +1.4 -75.89957884 +1.5 -75.85767607 +1.6 -75.82016706 +1.7 -75.78743340 +1.8 -75.75910667 +1.9 -75.73537089 +2.0 -75.71583107 +2.1 -75.67840859 +2.2 -75.65476051 +2.3 -75.66107488 +2.4 -75.66978725 +2.5 -75.67729842 +2.6 -75.68337444 +2.7 -75.68826610 2.8 -75.69223554 2.9 -75.69547848 3.0 -75.69807989 -3.1 -75.70006178 -3.2 -75.70376922 -3.3 -75.70427132 -3.4 -75.70464094 -3.5 -75.70492710 -3.6 -75.70514510 -3.7 -75.70530873 -3.8 -75.70543364 -3.9 -75.70552727 -4.0 -75.70559534 +3.1 -75.70006179 +3.2 -75.70152022 +3.3 -75.70258466 +3.4 -75.70336987 +3.5 -75.70395541 +3.6 -75.70438956 +3.7 -75.70471185 +3.8 -75.70494888 +3.9 -75.70512437 +4.0 -75.70524910 +4.5 -75.70549145 +5.0 -75.70552548 +5.5 -75.70552664 +6.0 -75.70552644 +6.5 -75.70552601 +7.0 -75.70552559 +7.5 -75.70552517 +8.0 -75.70552476 diff --git a/H2O_cc-pvdz/pes_s2.e2.dat b/H2O_cc-pvdz/pes_s2.e2.dat index e505af0..740ee4d 100644 --- a/H2O_cc-pvdz/pes_s2.e2.dat +++ b/H2O_cc-pvdz/pes_s2.e2.dat @@ -1,40 +1,48 @@ -0.6 -75.42430354 -0.65 -75.67522539 -0.7 -75.84574695 -0.75 -75.95945319 -0.8 -76.03217405 -0.85 -76.07502426 -0.9 -76.09671398 -0.9572 -76.10325690 -1.0 -76.09913904 -1.05 -76.08755551 -1.1 -76.07096165 +0.6 -75.42430569 +0.65 -75.67522508 +0.7 -75.84574482 +0.75 -75.95945349 +0.8 -76.03217440 +0.85 -76.07502413 +0.9 -76.09671402 +0.9572 -76.10325696 +1.0 -76.09913913 +1.05 -76.08755549 +1.1 -76.07096177 1.2 -76.02956127 -1.3 -75.98353872 -1.4 -75.93718521 -1.5 -75.89287228 -1.6 -75.85225638 -1.7 -75.81508001 -1.8 -75.78232492 -1.9 -75.75354610 -2.0 -75.72777327 -2.1 -75.70172994 -2.2 -75.68396266 -2.3 -75.66612848 -2.4 -75.65027711 -2.5 -75.63624855 -2.6 -75.62383647 -2.7 -75.61284259 +1.3 -75.98353895 +1.4 -75.93718511 +1.5 -75.89287219 +1.6 -75.85225675 +1.7 -75.81508014 +1.8 -75.78232510 +1.9 -75.75354571 +2.0 -75.72777282 +2.1 -75.69149233 +2.2 -75.67557928 +2.3 -75.68441529 +2.4 -75.68899788 +2.5 -75.69151716 +2.6 -75.69299329 +2.7 -75.69388722 2.8 -75.69443440 2.9 -75.69476757 3.0 -75.69496508 3.1 -75.69507537 -3.2 -75.69493155 -3.3 -75.69501121 -3.4 -75.69504752 -3.5 -75.69505551 -3.6 -75.69504539 -3.7 -75.69502386 -3.8 -75.69499605 -3.9 -75.69496534 -4.0 -75.69493400 +3.2 -75.69512900 +3.3 -75.69514540 +3.4 -75.69513771 +3.5 -75.69511489 +3.6 -75.69508309 +3.7 -75.69504702 +3.8 -75.69500942 +3.9 -75.69497252 +4.0 -75.69493737 +4.5 -75.69479908 +5.0 -75.69470880 +5.5 -75.69464183 +6.0 -75.69458778 +6.5 -75.69454270 +7.0 -75.69450436 +7.5 -75.69440868 +8.0 -75.69438020 diff --git a/H2O_cc-pvdz/pes_s2.e3.dat b/H2O_cc-pvdz/pes_s2.e3.dat index 0cfd3a9..3cb3ffe 100644 --- a/H2O_cc-pvdz/pes_s2.e3.dat +++ b/H2O_cc-pvdz/pes_s2.e3.dat @@ -1,40 +1,48 @@ -0.6 -75.42446983 -0.65 -75.67539522 -0.7 -75.84591907 -0.75 -75.95962488 -0.8 -76.03235469 -0.85 -76.07521484 -0.9 -76.09691450 -0.9572 -76.10347244 -1.0 -76.09937001 -1.05 -76.08781040 -1.1 -76.07124803 -1.2 -76.02993539 -1.3 -75.98402784 -1.4 -75.93780712 -1.5 -75.89364076 -1.6 -75.85316286 +0.6 -75.42447199 +0.65 -75.67539487 +0.7 -75.84591695 +0.75 -75.95962520 +0.8 -76.03235503 +0.85 -76.07521469 +0.9 -76.09691453 +0.9572 -76.10347249 +1.0 -76.09937008 +1.05 -76.08781036 +1.1 -76.07124812 +1.2 -76.02993541 +1.3 -75.98402808 +1.4 -75.93780707 +1.5 -75.89364077 +1.6 -75.85316313 1.7 -75.81607259 -1.8 -75.78336365 -1.9 -75.75462410 -2.0 -75.72882573 -2.1 -75.70637812 -2.2 -75.68601562 -2.3 -75.69917307 -2.4 -75.69156989 -2.5 -75.68286816 -2.6 -75.68932034 -2.7 -75.67054399 +1.8 -75.78336359 +1.9 -75.75462427 +2.0 -75.72882557 +2.1 -75.70595012 +2.2 -75.69084491 +2.3 -75.69341191 +2.4 -75.69555031 +2.5 -75.69646491 +2.6 -75.69680364 +2.7 -75.69687440 2.8 -75.69681835 2.9 -75.69670533 3.0 -75.69657040 3.1 -75.69643080 -3.2 -75.69568183 -3.3 -75.69573824 -3.4 -75.69575732 -3.5 -75.69575256 -3.6 -75.69573295 -3.7 -75.69570450 -3.8 -75.69567160 -3.9 -75.69563715 -4.0 -75.69560306 +3.2 -75.69629660 +3.3 -75.69617306 +3.4 -75.69606213 +3.5 -75.69596389 +3.6 -75.69587753 +3.7 -75.69580207 +3.8 -75.69573649 +3.9 -75.69567958 +4.0 -75.69563036 +4.5 -75.69546529 +5.0 -75.69537089 +5.5 -75.69530313 +6.0 -75.69524865 +6.5 -75.69520322 +7.0 -75.69516439 +7.5 -75.69506362 +8.0 -75.69503492 diff --git a/H2O_cc-pvdz/pes_s2.e4.dat b/H2O_cc-pvdz/pes_s2.e4.dat index b23476d..4e8d375 100644 --- a/H2O_cc-pvdz/pes_s2.e4.dat +++ b/H2O_cc-pvdz/pes_s2.e4.dat @@ -1,40 +1,48 @@ -0.6 -75.42520477 -0.65 -75.67618210 -0.7 -75.84675784 -0.75 -75.96052145 -0.8 -76.03332870 -0.85 -76.07627055 -0.9 -76.09805863 -0.9572 -76.10473120 -1.0 -76.10072759 -1.05 -76.08930351 -1.1 -76.07290711 -1.2 -76.03206740 -1.3 -75.98690466 -1.4 -75.94180792 -1.5 -75.89925686 -1.6 -75.86097662 -1.7 -75.82673924 -1.8 -75.79762902 -1.9 -75.77324503 -2.0 -75.75248549 -2.1 -75.73326359 -2.2 -75.72057846 -2.3 -75.71745501 -2.4 -75.71810442 -2.5 -75.71376978 -2.6 -75.70953531 -2.7 -75.71391536 +0.6 -75.42520693 +0.65 -75.67618176 +0.7 -75.84675572 +0.75 -75.96052177 +0.8 -76.03332905 +0.85 -76.07627040 +0.9 -76.09805865 +0.9572 -76.10473125 +1.0 -76.10072766 +1.05 -76.08930347 +1.1 -76.07290720 +1.2 -76.03206743 +1.3 -75.98690491 +1.4 -75.94180786 +1.5 -75.89925687 +1.6 -75.86097693 +1.7 -75.82673937 +1.8 -75.79762919 +1.9 -75.77324486 +2.0 -75.75248521 +2.1 -75.72669066 +2.2 -75.72218729 +2.3 -75.72645096 +2.4 -75.72993762 +2.5 -75.73258707 +2.6 -75.73449282 +2.7 -75.73580393 2.8 -75.73668554 2.9 -75.73727443 3.0 -75.73766541 3.1 -75.73791896 -3.2 -75.74131563 -3.3 -75.74143011 -3.4 -75.74150038 -3.5 -75.73830516 -3.6 -75.73831066 -3.7 -75.73830762 -3.8 -75.73829999 -3.9 -75.73829013 -4.0 -75.73827982 +3.2 -75.73807842 +3.3 -75.73817571 +3.4 -75.73823253 +3.5 -75.73826354 +3.6 -75.73827794 +3.7 -75.73828190 +3.8 -75.73828002 +3.9 -75.73827465 +4.0 -75.73826781 +4.5 -75.73823878 +5.0 -75.73822689 +5.5 -75.73822159 +6.0 -75.73821803 +6.5 -75.73821514 +7.0 -75.73819553 +7.5 -75.73619710 +8.0 -75.73619393 diff --git a/H2O_cc-pvdz/pes_s4.e2.dat b/H2O_cc-pvdz/pes_s4.e2.dat index 9a077d4..5adf908 100644 --- a/H2O_cc-pvdz/pes_s4.e2.dat +++ b/H2O_cc-pvdz/pes_s4.e2.dat @@ -1,40 +1,48 @@ -0.6 -75.53727981 -0.65 -75.79077124 -0.7 -75.96362829 -0.75 -76.07904864 -0.8 -76.15333090 -0.85 -76.19804664 -0.9 -76.22150660 -0.9572 -76.22995437 -1.0 -76.22718187 -1.05 -76.21706746 -1.1 -76.20179256 -1.2 -76.16229388 -1.3 -76.11772907 -1.4 -76.07284871 -1.5 -76.03008275 -1.6 -75.99057202 -1.7 -75.95472916 -1.8 -75.92257507 -1.9 -75.89394816 -2.0 -75.86861224 -2.1 -75.84482304 -2.2 -75.82645298 -2.3 -75.80945533 -2.4 -75.79466487 -2.5 -75.78190810 -2.6 -75.81901884 -2.7 -75.81401209 -2.8 -75.82453919 -2.9 -75.82483521 -3.0 -75.82472254 -3.1 -75.82527854 -3.2 -75.73847361 -3.3 -75.73850058 -3.4 -75.73848474 -3.5 -75.73844003 -3.6 -75.73837677 -3.7 -75.73830178 -3.8 -75.73822182 -3.9 -75.73814043 -4.0 -75.73805990 +0.6 -75.53728195 +0.65 -75.79077098 +0.7 -75.96362630 +0.75 -76.07904893 +0.8 -76.15333124 +0.85 -76.19804657 +0.9 -76.22150659 +0.9572 -76.22995442 +1.0 -76.22718200 +1.05 -76.21706738 +1.1 -76.20179265 +1.2 -76.16229378 +1.3 -76.11772930 +1.4 -76.07284875 +1.5 -76.03008272 +1.6 -75.99057234 +1.7 -75.95472911 +1.8 -75.92257506 +1.9 -75.89394806 +2.0 -75.86861191 +2.1 -75.84074761 +2.2 -75.81324251 +2.3 -75.79577069 +2.4 -75.78429032 +2.5 -75.77699048 +2.6 -75.77282427 +2.7 -75.77102163 +2.8 -75.77084203 +2.9 -75.77157089 +3.0 -75.77265684 +3.1 -75.77377495 +3.2 -75.77477290 +3.3 -75.77559761 +3.4 -75.77624767 +3.5 -75.77674333 +3.6 -75.77710978 +3.7 -75.77737757 +3.8 -75.77756675 +3.9 -75.77769999 +4.0 -75.77779088 +4.5 -75.77793055 +5.0 -75.77791960 +5.5 -75.77789346 +6.0 -75.77787105 +6.5 -75.77785217 +7.0 -75.77783604 +7.5 -75.73655088 +8.0 -75.73646546 diff --git a/H2O_cc-pvdz/pes_s4.e3.dat b/H2O_cc-pvdz/pes_s4.e3.dat index 275b6ca..13209d1 100644 --- a/H2O_cc-pvdz/pes_s4.e3.dat +++ b/H2O_cc-pvdz/pes_s4.e3.dat @@ -1,40 +1,48 @@ -0.6 -75.53851538 -0.65 -75.79206692 -0.7 -75.96499189 -0.75 -76.08048842 -0.8 -76.15486598 -0.85 -76.19968729 -0.9 -76.22326302 -0.9572 -76.23186014 -1.0 -76.22921408 -1.05 -76.21926737 -1.1 -76.20418698 -1.2 -76.16516908 -1.3 -76.12120931 -1.4 -76.07706546 -1.5 -76.03516264 -1.6 -75.99660114 -1.7 -75.96175361 -1.8 -75.93064807 -1.9 -75.90313892 -2.0 -75.87899723 -2.1 -75.85855198 -2.2 -75.84010760 -2.3 -75.82494197 -2.4 -75.81256246 -2.5 -75.80285716 -2.6 -75.84198490 -2.7 -75.83846883 -2.8 -75.83451847 -2.9 -75.83263677 -3.0 -75.83131334 -3.1 -75.83038757 -3.2 -75.74042426 -3.3 -75.74037409 -3.4 -75.74029900 -3.5 -75.74020856 -3.6 -75.74010973 -3.7 -75.74000699 -3.8 -75.73990531 -3.9 -75.73980670 -4.0 -75.73971234 +0.6 -75.53851754 +0.65 -75.79206662 +0.7 -75.96498986 +0.75 -76.08048871 +0.8 -76.15486632 +0.85 -76.19968721 +0.9 -76.22326300 +0.9572 -76.23186015 +1.0 -76.22921421 +1.05 -76.21926730 +1.1 -76.20418708 +1.2 -76.16516900 +1.3 -76.12120946 +1.4 -76.07706536 +1.5 -76.03516254 +1.6 -75.99660143 +1.7 -75.96175348 +1.8 -75.93064790 +1.9 -75.90313911 +2.0 -75.87899704 +2.1 -75.86078192 +2.2 -75.84957646 +2.3 -75.83874966 +2.4 -75.82928336 +2.5 -75.82158342 +2.6 -75.81559333 +2.7 -75.81105402 +2.8 -75.80766085 +2.9 -75.80514792 +3.0 -75.80329820 +3.1 -75.80193692 +3.2 -75.80093245 +3.3 -75.80019376 +3.4 -75.79965330 +3.5 -75.79926051 +3.6 -75.79897660 +3.7 -75.79877124 +3.8 -75.79862388 +3.9 -75.79851752 +4.0 -75.79844118 +4.5 -75.79828641 +5.0 -75.73904466 +5.5 -75.73880461 +6.0 -75.73865346 +6.5 -75.73850852 +7.0 -75.73838042 +7.5 -75.73808698 +8.0 -75.73799643 diff --git a/H2O_cc-pvdz/pes_s4.e4.dat b/H2O_cc-pvdz/pes_s4.e4.dat index f75c603..4642759 100644 --- a/H2O_cc-pvdz/pes_s4.e4.dat +++ b/H2O_cc-pvdz/pes_s4.e4.dat @@ -1,20 +1,48 @@ -0.6 -75.54133888 -0.65 -75.79511878 -0.7 -75.96826476 -0.75 -76.08395031 -0.8 -76.15860405 -0.85 -76.20377181 -0.9 -76.22770203 -0.9572 -76.23671856 -1.0 -76.23440371 -1.05 -76.22487891 -1.1 -76.21028257 -1.2 -76.17252617 -1.3 -76.13037458 -1.4 -76.08874545 -1.5 -76.05020704 -1.6 -76.01584999 -1.7 -75.98607059 -1.8 -75.96097843 -1.9 -75.94036843 -2.0 -75.92374331 +0.6 -75.54134104 +0.65 -75.79511849 +0.7 -75.96826275 +0.75 -76.08395059 +0.8 -76.15860438 +0.85 -76.20377171 +0.9 -76.22770201 +0.9572 -76.23671857 +1.0 -76.23440384 +1.05 -76.22487885 +1.1 -76.21028270 +1.2 -76.17252610 +1.3 -76.13037475 +1.4 -76.08874534 +1.5 -76.05020697 +1.6 -76.01585034 +1.7 -75.98607061 +1.8 -75.96097853 +1.9 -75.94036831 +2.0 -75.92374303 +2.1 -75.90595261 +2.2 -75.88358049 +2.3 -75.86729754 +2.4 -75.85548981 +2.5 -75.84694320 +2.6 -75.84080541 +2.7 -75.83645974 +2.8 -75.83346378 +2.9 -75.83149568 +3.0 -75.83024432 +3.1 -75.82940247 +3.2 -75.82878272 +3.3 -75.82831577 +3.4 -75.82796878 +3.5 -75.82771582 +3.6 -75.82753376 +3.7 -75.82740248 +3.8 -75.82730862 +3.9 -75.82724055 +4.0 -75.81494747 +4.5 -75.81490182 +5.0 -75.81487726 +5.5 -75.81486311 +6.0 -75.81485264 +6.5 -75.81484463 +7.0 -75.81474373 +7.5 -75.81428492 +8.0 -75.81428005 diff --git a/H2O_cc-pvdz/pes_s6.e3.dat b/H2O_cc-pvdz/pes_s6.e3.dat index 6928527..75bf638 100644 --- a/H2O_cc-pvdz/pes_s6.e3.dat +++ b/H2O_cc-pvdz/pes_s6.e3.dat @@ -1,20 +1,46 @@ -0.6 -75.53922311 -0.65 -75.79281255 -0.7 -75.96577765 -0.75 -76.08131748 -0.8 -76.15573259 -0.85 -76.20059706 -0.9 -76.22422476 +0.6 -75.53922526 +0.65 -75.79281222 +0.7 -75.96577559 +0.75 -76.08131776 +0.8 -76.15573290 +0.85 -76.20059698 +0.9 -76.22422472 0.9572 -76.23289271 -1.0 -76.23030865 -1.05 -76.22044476 -1.1 -76.20545790 -1.2 -76.16666496 -1.3 -76.12299475 -1.4 -76.07919609 -1.5 -76.03767658 -1.6 -75.99954555 -1.7 -75.96518843 -1.8 -75.93461117 -1.9 -75.90764997 -2.0 -75.88409205 +1.0 -76.23030876 +1.05 -76.22044472 +1.1 -76.20545800 +1.2 -76.16666488 +1.3 -76.12299486 +1.4 -76.07919595 +1.5 -76.03767644 +1.6 -75.99954577 +1.7 -75.96518824 +1.8 -75.93461087 +1.9 -75.90765036 +2.0 -75.88409196 +2.1 -75.86987090 +2.2 -75.86874563 +2.3 -75.86501878 +2.4 -75.86036607 +2.5 -75.85591447 +2.6 -75.85209804 +2.7 -75.84900607 +2.8 -75.84658250 +2.9 -75.84472447 +3.0 -75.84332205 +3.1 -75.84227625 +3.2 -75.84150312 +3.3 -75.84093601 +3.4 -75.84052172 +3.5 -75.84022011 +3.6 -75.84000065 +3.7 -75.83984123 +3.8 -75.83972532 +3.9 -75.83964133 +4.0 -75.83958040 +4.5 -75.83945376 +5.0 -75.83943123 +5.5 -75.83942719 +6.0 -75.83942582 +6.5 -75.83942519 +7.0 -75.83942460 diff --git a/H2O_cc-pvdz/pes_s6.e4.dat b/H2O_cc-pvdz/pes_s6.e4.dat index c9bb10b..f538777 100644 --- a/H2O_cc-pvdz/pes_s6.e4.dat +++ b/H2O_cc-pvdz/pes_s6.e4.dat @@ -1,23 +1,48 @@ -0.6 -75.54370447 -0.65 -75.79765314 -0.7 -75.97099120 -0.75 -76.08693225 -0.8 -76.16175867 -0.85 -76.20705516 +0.6 -75.54370663 +0.65 -75.79765283 +0.7 -75.97098914 +0.75 -76.08693253 +0.8 -76.16175899 +0.85 -76.20705507 0.9 -76.23115661 -0.9572 -76.24042675 -1.0 -76.23834241 -1.05 -76.22912530 -1.1 -76.21486535 -1.2 -76.17783284 -1.3 -76.13643435 -1.4 -76.09554830 -1.5 -76.05771131 -1.6 -76.02415480 -1.7 -75.99530932 -1.8 -75.97119394 -1.9 -75.95153807 -2.0 -75.93591276 -2.1 -75.92376434 -2.2 -75.91464742 -2.3 -75.90783309 +0.9572 -76.24042674 +1.0 -76.23834252 +1.05 -76.22912526 +1.1 -76.21486544 +1.2 -76.17783276 +1.3 -76.13643447 +1.4 -76.09554817 +1.5 -76.05771125 +1.6 -76.02415501 +1.7 -75.99530922 +1.8 -75.97119382 +1.9 -75.95153823 +2.0 -75.93591263 +2.1 -75.92350725 +2.2 -75.91402242 +2.3 -75.90744172 +2.4 -75.90294136 +2.5 -75.89989264 +2.6 -75.89783396 +2.7 -75.89644162 +2.8 -75.89549576 +2.9 -75.89485058 +3.0 -75.89440791 +3.1 -75.89410192 +3.2 -75.89388798 +3.3 -75.89373693 +3.4 -75.89362834 +3.5 -75.89354890 +3.6 -75.89348949 +3.7 -75.89344439 +3.8 -75.89340959 +3.9 -75.81745547 +4.0 -75.89336162 +4.5 -75.81746208 +5.0 -75.81743423 +5.5 -75.81741944 +6.0 -75.81740851 +6.5 -75.81740013 +7.0 -75.81729868 +7.5 -75.81675626 +8.0 -75.81675108 diff --git a/H2O_cc-pvdz/pes_s8.e4.dat b/H2O_cc-pvdz/pes_s8.e4.dat index db592c8..d11f6ee 100644 --- a/H2O_cc-pvdz/pes_s8.e4.dat +++ b/H2O_cc-pvdz/pes_s8.e4.dat @@ -1,40 +1,48 @@ -0.6 -75.54424414 -0.65 -75.79824185 -0.7 -75.97162812 -0.75 -76.08760669 -0.8 -76.16248483 -0.85 -76.20784396 -0.9 -76.23200531 -0.9572 -76.24134127 -1.0 -76.23930427 -1.05 -76.23013970 -1.1 -76.21592836 -1.2 -76.17897417 -1.3 -76.13764419 -1.4 -76.09683988 -1.5 -76.05911255 -1.6 -76.02568401 -1.7 -75.99699998 -1.8 -75.97305397 -1.9 -75.95357955 -2.0 -75.93815246 -2.1 -75.92625107 -2.2 -75.91727815 -2.3 -75.91062658 -2.4 -75.90573473 -2.5 -75.90212722 -2.6 -75.89943753 -2.7 -75.89739957 -2.8 -75.91085292 -2.9 -75.91023964 -3.0 -75.90979678 -3.1 -75.90947343 -3.2 -75.90921363 -3.3 -75.90903441 -3.4 -75.90889951 -3.5 -75.90879881 -3.6 -75.90872140 -3.7 -75.90866252 -3.8 -75.90861745 -3.9 -75.90858270 -4.0 -75.90855592 +0.6 -75.54424630 +0.65 -75.79824153 +0.7 -75.97162605 +0.75 -76.08760697 +0.8 -76.16248514 +0.85 -76.20784388 +0.9 -76.23200527 +0.9572 -76.24134126 +1.0 -76.23930438 +1.05 -76.23013966 +1.1 -76.21592845 +1.2 -76.17897409 +1.3 -76.13764431 +1.4 -76.09683976 +1.5 -76.05911250 +1.6 -76.02568421 +1.7 -75.99699988 +1.8 -75.97305385 +1.9 -75.95357972 +2.0 -75.93815233 +2.1 -75.92623030 +2.2 -75.91817338 +2.3 -75.91313904 +2.4 -75.91004404 +2.5 -75.90817302 +2.6 -75.90705666 +2.7 -75.90639773 +2.8 -75.90601345 +2.9 -75.90579321 +3.0 -75.90566920 +3.1 -75.90560032 +3.2 -75.90556163 +3.3 -75.90553913 +3.4 -75.90552389 +3.5 -75.90551181 +3.6 -75.90550056 +3.7 -75.90548978 +3.8 -75.90547914 +3.9 -75.90546927 +4.0 -75.90545997 +4.5 -75.90542941 +5.0 -75.90541903 +5.5 -75.90541565 +6.0 -75.90541393 +6.5 -75.90541313 +7.0 -75.90541238 +7.5 -75.81675805 +8.0 -75.81675289 diff --git a/H2O_cc-pvdz/plot_error.gnu b/H2O_cc-pvdz/plot_error.gnu new file mode 100644 index 0000000..93e10ef --- /dev/null +++ b/H2O_cc-pvdz/plot_error.gnu @@ -0,0 +1,46 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_error.png' + +set xrange[0.6:7.0] +# VIEW 1 +#set logscale y +#set yrange[1.0e-4:2.0] +# VIEW 2 +set yrange[0.0:0.5] + +set style line 1 dt 1 lw 1 linecolor rgb "gray" +set style line 2 dt 1 lw 1 linecolor rgb "red" +set style line 3 dt 1 lw 1 linecolor rgb "green" +set style line 4 dt 1 lw 1 linecolor rgb "blue" +set style line 5 dt 2 lw 1 linecolor rgb "blue" +set style line 6 dt 1 lw 1 linecolor rgb "orange" + +set xlabel 'Distance (angstrom)' +set ylabel 'Energy error (Hartree)' + +plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \ + '< paste pes_fci.dat pes_s4.e2.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_s6.e3.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_s8.e4.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_s10.e5.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_s12.e6.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_CIo1.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo3.dat' using 1:($4-$2) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_CIo3.5.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo4.dat' using 1:($4-$2) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_pccd.dat' using 1:($4-$2) w l ls 6 notitle, \ + '< paste pes_fci.dat pes_fci.dat' using 1:($4-$2) w l ls 2 notitle +# '< paste pes_fci.dat pes_s0.e2.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s2.e2.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s2.e3.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s4.e3.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s0.e4.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s2.e4.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s4.e4.dat' using 1:($4-$2) w l ls 1 notitle, \ + +pause -1 diff --git a/H2O_cc-pvdz/plot_frac.gnu b/H2O_cc-pvdz/plot_frac.gnu new file mode 100644 index 0000000..4f680b0 --- /dev/null +++ b/H2O_cc-pvdz/plot_frac.gnu @@ -0,0 +1,45 @@ +#!/bin/gnuplot + +set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +set output 'plot_frac.png' + +set xrange[0.7:6.0] +# VIEW 1 +set yrange[0.0:1.0] +# VIEW 2 +#set yrange[0.75:1.0] + +set style line 1 dt 1 lw 1 linecolor rgb "gray" +set style line 2 dt 1 lw 1 linecolor rgb "red" +set style line 3 dt 1 lw 1 linecolor rgb "green" +set style line 4 dt 1 lw 1 linecolor rgb "blue" +set style line 5 dt 2 lw 1 linecolor rgb "blue" +set style line 6 dt 1 lw 1 linecolor rgb "orange" + +set xlabel 'Distance (angstrom)' +set ylabel 'Energy error (Hartree)' + +plot '< paste pes_fci.dat pes_rhf.dat pes_rhf.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_s4.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_s6.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_s8.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_s10.e5.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_s12.e6.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo1.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo1.5.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo2.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo2.5.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo3.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo3.5.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo4.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_pccd.dat' using 1:(($6-$4)/($2-$4)) w l ls 6 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_fci.dat' using 1:(($6-$4)/($2-$4)) w l ls 2 notitle +# '< paste pes_fci.dat pes_rhf.dat pes_s0.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s2.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s2.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s4.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s0.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s2.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s4.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ + +#pause -1 diff --git a/H2O_cc-pvdz/plot_pes.gnu b/H2O_cc-pvdz/plot_pes.gnu new file mode 100644 index 0000000..1b5aae4 --- /dev/null +++ b/H2O_cc-pvdz/plot_pes.gnu @@ -0,0 +1,55 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' + +set xrange[0.6:7.0] +set yrange[-76.30:-75.60] +# ZOOM: +#set xrange[0.95:1.35] +#set yrange[-109.29:-109.20] + +set style line 1 dt 1 lw 1 linecolor rgb "gray" +set style line 2 dt 1 lw 1 linecolor rgb "red" +set style line 3 dt 1 lw 1 linecolor rgb "green" +set style line 4 dt 1 lw 1 linecolor rgb "blue" +set style line 5 dt 2 lw 1 linecolor rgb "blue" +set style line 6 dt 1 lw 1 linecolor rgb "orange" + +set xlabel 'Distance (angstrom)' +set ylabel 'Energy (Hartree)' + +plot 'pes_rhf.dat' w l ls 1 notitle, \ + 'pes_s4.e2.dat' w l ls 3 notitle, \ + 'pes_s6.e3.dat' w l ls 3 notitle, \ + 'pes_s8.e4.dat' w l ls 3 notitle, \ + 'pes_s10.e5.dat' w l ls 3 notitle, \ + 'pes_s12.e6.dat' w l ls 3 notitle, \ + 'pes_CIo1.dat' w l ls 5 notitle, \ + 'pes_CIo1.5.dat' w l ls 5 notitle, \ + 'pes_CIo2.dat' w l ls 4 notitle, \ + 'pes_CIo2.5.dat' w l ls 5 notitle, \ + 'pes_CIo3.dat' w l ls 4 notitle, \ + 'pes_CIo3.5.dat' w l ls 5 notitle, \ + 'pes_CIo4.dat' w l ls 4 notitle, \ + 'pes_pccd.dat' w l ls 6 notitle, \ + 'pes_fci.dat' w l ls 2 notitle +# 'pes_s0.e2.dat' w l ls 1 notitle, \ +# 'pes_s2.e2.dat' w l ls 1 notitle, \ +# 'pes_s2.e3.dat' w l ls 1 notitle, \ +# 'pes_s4.e3.dat' w l ls 1 notitle, \ +# 'pes_s0.e4.dat' w l ls 1 notitle, \ +# 'pes_s2.e4.dat' w l ls 1 notitle, \ +# 'pes_s4.e4.dat' w l ls 1 notitle, \ +# 'pes_s2.e5.dat' w l ls 1 notitle, \ +# 'pes_s4.e5.dat' w l ls 1 notitle, \ +# 'pes_s6.e5.dat' w l ls 1 notitle, \ +# 'pes_s8.e5.dat' w l ls 1 notitle, \ +# 'pes_s0.e6.dat' w l ls 1 notitle, \ +# 'pes_s2.e6.dat' w l ls 1 notitle, \ +# 'pes_s4.e6.dat' w l ls 1 notitle, \ +# 'pes_s6.e6.dat' w l ls 1 notitle, \ +# 'pes_s8.e6.dat' w l ls 1 notitle, \ +# 'pes_s10.e6.dat' w l ls 1 notitle, \ + +pause -1 diff --git a/HF_cc-pvdz/pes_CIo1.5.dat b/HF_cc-pvdz/pes_CIo1.5.dat new file mode 100644 index 0000000..99d66be --- /dev/null +++ b/HF_cc-pvdz/pes_CIo1.5.dat @@ -0,0 +1,54 @@ +0.5 -99.39431677 +0.55 -99.64655769 +0.6 -99.81641703 +0.65 -99.92937228 +0.7 -100.00322583 +0.75 -100.04996079 +0.8 -100.07765195 +0.85 -100.09196660 +0.9 -100.09708021 +0.95 -100.09594966 +1.0 -100.09072614 +1.05 -100.08357479 +1.1 -100.07419170 +1.15 -100.06334399 +1.2 -100.05196397 +1.25 -100.04042801 +1.3 -100.02896370 +1.35 -100.01746224 +1.4 -100.00687800 +1.45 -99.99695031 +1.5 -99.98730039 +1.6 -99.96977013 +1.7 -99.95469840 +1.8 -99.94201302 +1.9 -99.93152901 +2.0 -99.92298259 +2.1 -99.91607864 +2.2 -99.91056363 +2.3 -99.90624169 +2.4 -99.90291310 +2.5 -99.90035918 +2.6 -99.89838492 +2.7 -99.89684565 +2.8 -99.89563548 +2.9 -99.89467594 +3.0 -99.89391086 +3.5 -99.89180347 +4.0 -99.89105667 +4.5 -99.89084351 +5.0 -99.89084648 +5.5 -99.89091810 +6.0 -99.89099655 +6.5 -99.89106579 +7.0 -99.89112320 +7.5 -99.89117112 +8.0 -99.89121173 +8.5 -99.89124548 +9.0 -99.89127503 +9.5 -99.89130061 +10.0 -99.89132292 +10.5 -99.89134194 +11.0 -99.89136027 +11.5 -99.89137581 +12.0 -99.89139000 diff --git a/HF_cc-pvdz/pes_CIo1.dat b/HF_cc-pvdz/pes_CIo1.dat new file mode 100644 index 0000000..b50b604 --- /dev/null +++ b/HF_cc-pvdz/pes_CIo1.dat @@ -0,0 +1,54 @@ +0.5 -99.37040651 +0.55 -99.62295821 +0.6 -99.79226419 +0.65 -99.90555322 +0.7 -99.98029798 +0.75 -100.02824388 +0.8 -100.05651540 +0.85 -100.06942930 +0.9 -100.07170602 +0.95 -100.06768751 +1.0 -100.05981636 +1.05 -100.04876230 +1.1 -100.03640840 +1.15 -100.02376160 +1.2 -100.01097005 +1.25 -99.99837918 +1.3 -99.98625125 +1.35 -99.97474374 +1.4 -99.96430731 +1.45 -99.95424815 +1.5 -99.94511349 +1.6 -99.92931584 +1.7 -99.91666362 +1.8 -99.90693283 +1.9 -99.89980994 +2.0 -99.89481892 +2.1 -99.89135940 +2.2 -99.88883774 +2.3 -99.88683333 +2.4 -99.88514036 +2.5 -99.88369756 +2.6 -99.88247208 +2.7 -99.88144041 +2.8 -99.88056978 +2.9 -99.87982962 +3.0 -99.87919496 +3.5 -99.87708653 +4.0 -99.87606882 +4.5 -99.87571651 +5.0 -99.87570847 +5.5 -99.87582233 +6.0 -99.87594983 +6.5 -99.87606287 +7.0 -99.87615850 +7.5 -99.87623555 +8.0 -99.87630190 +8.5 -99.87635721 +9.0 -99.87640520 +9.5 -99.87644814 +10.0 -99.87648487 +10.5 -99.87651474 +11.0 -99.87654455 +11.5 -99.87657115 +12.0 -99.87659412 diff --git a/HF_cc-pvdz/pes_CIo2.5.dat b/HF_cc-pvdz/pes_CIo2.5.dat new file mode 100644 index 0000000..0186b25 --- /dev/null +++ b/HF_cc-pvdz/pes_CIo2.5.dat @@ -0,0 +1,54 @@ +0.5 -99.50987742 +0.55 -99.76433394 +0.6 -99.93541897 +0.65 -100.04964115 +0.7 -100.12466447 +0.75 -100.17241694 +0.8 -100.20106704 +0.85 -100.21628541 +0.9 -100.22209292 +0.95 -100.22137178 +1.0 -100.21617124 +1.05 -100.20794171 +1.1 -100.19772166 +1.15 -100.18627519 +1.2 -100.17415272 +1.25 -100.16175903 +1.3 -100.14939154 +1.35 -100.13725812 +1.4 -100.12555318 +1.45 -100.11433974 +1.5 -100.10370084 +1.6 -100.08431030 +1.7 -100.06752456 +1.8 -100.05330149 +1.9 -100.04148930 +2.0 -100.03185745 +2.1 -100.02411843 +2.2 -100.01796483 +2.3 -100.01310473 +2.4 -100.00928233 +2.5 -100.00628194 +2.6 -100.00392812 +2.7 -100.00208102 +2.8 -100.00062959 +2.9 -99.99948704 +3.0 -99.99858575 +3.5 -99.99619633 +4.0 -99.99538873 +4.5 -99.99512088 +5.0 -99.99505510 +5.5 -99.99505860 +6.0 -99.99507961 +6.5 -99.99510133 +7.0 -99.99512016 +7.5 -99.99513576 +8.0 -99.99514860 +8.5 -99.99515983 +9.0 -99.99516926 +9.5 -99.99517742 +10.0 -99.99518468 +10.5 -99.99519066 +11.0 -99.99519619 +11.5 -99.99520134 +12.0 -99.99520564 diff --git a/HF_cc-pvdz/pes_CIo2.dat b/HF_cc-pvdz/pes_CIo2.dat new file mode 100644 index 0000000..56a7988 --- /dev/null +++ b/HF_cc-pvdz/pes_CIo2.dat @@ -0,0 +1,54 @@ +0.5 -99.50906748 +0.55 -99.76348193 +0.6 -99.93451218 +0.65 -100.04870697 +0.7 -100.12367528 +0.75 -100.17135257 +0.8 -100.19990032 +0.85 -100.21498595 +0.9 -100.22065200 +0.95 -100.21978989 +1.0 -100.21443859 +1.05 -100.20602508 +1.1 -100.19560877 +1.15 -100.18395544 +1.2 -100.17160336 +1.25 -100.15895244 +1.3 -100.14629617 +1.35 -100.13384581 +1.4 -100.12175831 +1.45 -100.11012651 +1.5 -100.09902591 +1.6 -100.07856709 +1.7 -100.06053478 +1.8 -100.04493370 +1.9 -100.03168764 +2.0 -100.02064621 +2.1 -100.01156078 +2.2 -100.00411566 +2.3 -99.99800380 +2.4 -99.99298074 +2.5 -99.98885550 +2.6 -99.98547614 +2.7 -99.98271260 +2.8 -99.98045448 +2.9 -99.97861012 +3.0 -99.97710280 +3.5 -99.97276875 +4.0 -99.97107406 +4.5 -99.97038905 +5.0 -99.97011888 +5.5 -99.97001084 +6.0 -99.96995988 +6.5 -99.96992738 +7.0 -99.96990240 +7.5 -99.96988100 +8.0 -99.96986147 +8.5 -99.96984573 +9.0 -99.96983094 +9.5 -99.96981770 +10.0 -99.96980608 +10.5 -99.96979514 +11.0 -99.96978496 +11.5 -99.96977661 +12.0 -99.96976809 diff --git a/HF_cc-pvdz/pes_CIo3.5.dat b/HF_cc-pvdz/pes_CIo3.5.dat new file mode 100644 index 0000000..8dc60d6 --- /dev/null +++ b/HF_cc-pvdz/pes_CIo3.5.dat @@ -0,0 +1,54 @@ +0.5 -99.51368067 +0.55 -99.76831839 +0.6 -99.93959194 +0.65 -100.05398297 +0.7 -100.12916527 +0.75 -100.17706764 +0.8 -100.20587578 +0.85 -100.22129138 +0.9 -100.22733646 +0.95 -100.22686793 +1.0 -100.22192365 +1.05 -100.21397593 +1.1 -100.20403675 +1.15 -100.19286688 +1.2 -100.18103295 +1.25 -100.16894554 +1.3 -100.15690752 +1.35 -100.14513477 +1.4 -100.13380100 +1.45 -100.12302298 +1.5 -100.11285808 +1.6 -100.09455829 +1.7 -100.07906292 +1.8 -100.06631411 +1.9 -100.05611767 +2.0 -100.04818295 +2.1 -100.04215771 +2.2 -100.03767239 +2.3 -100.03438121 +2.4 -100.03198828 +2.5 -100.03025768 +2.6 -100.02900978 +2.7 -100.02811196 +2.8 -100.02746653 +2.9 -100.02700264 +3.0 -100.02666897 +3.5 -100.02596678 +4.0 -100.02581686 +4.5 -100.02578676 +5.0 -100.02578356 +5.5 -100.02578547 +6.0 -100.02578810 +6.5 -100.02579042 +7.0 -100.02579241 +7.5 -100.02579409 +8.0 -100.02579552 +8.5 -100.02579679 +9.0 -100.02579783 +9.5 -100.02579872 +10.0 -100.02579961 +10.5 -100.02580037 +11.0 -100.02580102 +11.5 -100.02580164 +12.0 -100.02580222 diff --git a/HF_cc-pvdz/pes_CIo3.dat b/HF_cc-pvdz/pes_CIo3.dat new file mode 100644 index 0000000..a65af40 --- /dev/null +++ b/HF_cc-pvdz/pes_CIo3.dat @@ -0,0 +1,54 @@ +0.5 -99.51226718 +0.55 -99.76686661 +0.6 -99.93807064 +0.65 -100.05243364 +0.7 -100.12764249 +0.75 -100.17561263 +0.8 -100.20445259 +0.85 -100.21973798 +0.9 -100.22552535 +0.95 -100.22479151 +1.0 -100.21961874 +1.05 -100.21143937 +1.1 -100.20130752 +1.15 -100.19000056 +1.2 -100.17806121 +1.25 -100.16589466 +1.3 -100.15379977 +1.35 -100.14197759 +1.4 -100.13067924 +1.45 -100.11989620 +1.5 -100.10974656 +1.6 -100.09151677 +1.7 -100.07613243 +1.8 -100.06352823 +1.9 -100.05350180 +2.0 -100.04574691 +2.1 -100.03988949 +2.2 -100.03553964 +2.3 -100.03234343 +2.4 -100.03001019 +2.5 -100.02831476 +2.6 -100.02708616 +2.7 -100.02619788 +2.8 -100.02555578 +2.9 -100.02509108 +3.0 -100.02475384 +3.5 -100.02401859 +4.0 -100.02384084 +4.5 -100.02380138 +5.0 -100.02380136 +5.5 -100.02381103 +6.0 -100.02382151 +6.5 -100.02383073 +7.0 -100.02383860 +7.5 -100.02384511 +8.0 -100.02385075 +8.5 -100.02385557 +9.0 -100.02385974 +9.5 -100.02386344 +10.0 -100.02386676 +10.5 -100.02386954 +11.0 -100.02387219 +11.5 -100.02387460 +12.0 -100.02387676 diff --git a/HF_cc-pvdz/pes_CIo4.dat b/HF_cc-pvdz/pes_CIo4.dat new file mode 100644 index 0000000..4223d76 --- /dev/null +++ b/HF_cc-pvdz/pes_CIo4.dat @@ -0,0 +1,54 @@ +0.5 -99.51419529 +0.55 -99.76887394 +0.6 -99.94017092 +0.65 -100.05460176 +0.7 -100.12982229 +0.75 -100.17776064 +0.8 -100.20660217 +0.85 -100.22204829 +0.9 -100.22812117 +0.95 -100.22767736 +1.0 -100.22275085 +1.05 -100.21479409 +1.1 -100.20485321 +1.15 -100.19368862 +1.2 -100.18185680 +1.25 -100.16976891 +1.3 -100.15772933 +1.35 -100.14596058 +1.4 -100.13462634 +1.45 -100.12383731 +1.5 -100.11367005 +1.6 -100.09536979 +1.7 -100.07987827 +1.8 -100.06713682 +1.9 -100.05694999 +2.0 -100.04902581 +2.1 -100.04301105 +2.2 -100.03853523 +2.3 -100.03525196 +2.4 -100.03286578 +2.5 -100.03114152 +2.6 -100.02989999 +2.7 -100.02900840 +2.8 -100.02836894 +2.9 -100.02791064 +3.0 -100.02758207 +3.5 -100.02689759 +4.0 -100.02675515 +4.5 -100.02672638 +5.0 -100.02672162 +5.5 -100.02672110 +6.0 -100.02672143 +6.5 -100.02672175 +7.0 -100.02672208 +7.5 -100.02672236 +8.0 -100.02672257 +8.5 -100.02672284 +9.0 -100.02672298 +9.5 -100.02672308 +10.0 -100.02672329 +10.5 -100.02672346 +11.0 -100.02672352 +11.5 -100.02672366 +12.0 -100.02672378 diff --git a/HF_cc-pvdz/pes_fci.dat b/HF_cc-pvdz/pes_fci.dat new file mode 100644 index 0000000..902b0f1 --- /dev/null +++ b/HF_cc-pvdz/pes_fci.dat @@ -0,0 +1,54 @@ +0.5 -99.51422467 +0.55 -99.76890555 +0.6 -99.94020549 +0.65 -100.05463846 +0.7 -100.12986000 +0.75 -100.17779834 +0.8 -100.20664072 +0.85 -100.22209199 +0.9 -100.22817351 +0.95 -100.22773859 +1.0 -100.22281991 +1.05 -100.21487088 +1.1 -100.20493744 +1.15 -100.19377897 +1.2 -100.18195273 +1.25 -100.16987008 +1.3 -100.15783568 +1.35 -100.14607277 +1.4 -100.13474295 +1.45 -100.12395913 +1.5 -100.11379784 +1.6 -100.09551082 +1.7 -100.08003398 +1.8 -100.06730767 +1.9 -100.05713456 +2.0 -100.04922154 +2.1 -100.04321596 +2.2 -100.03874912 +2.3 -100.03547561 +2.4 -100.03309957 +2.5 -100.03138503 +2.6 -100.03015231 +2.7 -100.02926820 +2.8 -100.02863515 +2.9 -100.02818218 +3.0 -100.02785799 +3.5 -100.02718572 +4.0 -100.02704729 +4.5 -100.02701963 +5.0 -100.02701484 +5.5 -100.02701394 +6.0 -100.02701381 +6.5 -99.36398538 +7.0 -99.35817127 +7.5 -99.35308077 +8.0 -99.34863255 +8.5 -99.34471208 +9.0 -99.34123026 +9.5 -99.33811728 +10.0 -99.33531742 +10.5 -99.33278554 +11.0 -99.33048483 +11.5 -99.32838502 +12.0 -99.32646099 diff --git a/HF_cc-pvdz/pes_pccd.dat b/HF_cc-pvdz/pes_pccd.dat new file mode 100644 index 0000000..0bea21a --- /dev/null +++ b/HF_cc-pvdz/pes_pccd.dat @@ -0,0 +1,54 @@ +0.5 -99.3707235651849 +0.55 -99.6232872242945 +0.6 -99.7925943453386 +0.65 -99.9059058178558 +0.7 -99.9806761830864 +0.75 -100.028658613529 +0.8 -100.056961129328 +0.85 -100.069853243800 +0.9 -100.072073445264 +0.95 -100.068010615288 +1.0 -100.060110383030 +1.05 -100.049022287499 +1.1 -100.036625949097 +1.15 -100.023908173422 +1.2 -100.010996815797 +1.25 -99.9982209746007 +1.3 -99.9858279067853 +1.35 -99.9739582645763 +1.4 -99.9631603483165 +1.45 -99.9524997859273 +1.5 -99.9426848052223 +1.6 -99.9251859582199 +1.7 -99.9103927354151 +1.8 -99.8981799704481 +1.9 -99.8883932995785 +2.0 -99.8807360365748 +2.1 -99.8747013506815 +2.2 -99.8697035855751 +2.3 -99.8652898605260 +2.4 -99.8612714197677 +2.5 -99.8576321235382 +2.6 -99.8543908441252 +2.7 -99.8515458718192 +2.8 -99.8490618619486 +2.9 -99.8469035674822 +3.0 -99.8450459576592 +3.5 -99.8392394837686 +4.0 -99.8371621281041 +4.5 -99.8370405189271 +5.0 -99.8378097416808 +5.5 -99.8388232209447 +6.0 -99.8397807267180 +6.5 -99.8406141790630 +7.0 -99.8413272624049 +7.5 -99.8419346719981 +8.0 -99.8424567057740 +8.5 -99.8429177329115 +9.0 -99.8433210187894 +9.5 -99.8436794710501 +10.0 -99.8439997187229 +10.5 -99.8442754897908 +11.0 -99.8445369016671 +11.5 -99.8447755912665 +12.0 -99.8449860446179 diff --git a/HF_cc-pvdz/pes_rhf.dat b/HF_cc-pvdz/pes_rhf.dat new file mode 100644 index 0000000..6a93dbf --- /dev/null +++ b/HF_cc-pvdz/pes_rhf.dat @@ -0,0 +1,55 @@ +0.5 -99.3251619036 +0.55 -99.5769819423 +0.6 -99.7456394619 +0.65 -99.8575954715 +0.7 -99.9304489811 +0.75 -99.9760834503 +0.8 -100.002657479 +0.85 -100.015860356 +0.9 -100.019704059 +0.95 -100.017033645 +1.0 -100.009870033 +1.05 -99.9996499357 +1.1 -99.9873974404 +1.15 -99.9738463862 +1.2 -99.9595260400 +1.25 -99.9448198567 +1.3 -99.9300054153 +1.35 -99.9152819139 +1.4 -99.9007897929 +1.45 -99.8866254165 +1.5 -99.8728524747 +1.6 -99.8466240803 +1.7 -99.8222530477 +1.8 -99.7997516195 +1.9 -99.7790642581 +2.0 -99.7600961849 +2.1 -99.7427304033 +2.2 -99.7268437876 +2.3 -99.7123200520 +2.4 -99.6990555135 +2.5 -99.6869579086 +2.6 -99.6759420475 +2.7 -99.6659260737 +2.8 -99.6568299536 +2.9 -99.6485758439 +3.0 -99.6410892206 +3.5 -99.6128809888 +4.0 -99.5953404421 +4.5 -99.5840297970 +5.0 -99.5762835551 +5.5 -99.5705518184 +6.0 -99.5660071079 +6.5 -99.5622381236 +7.0 -99.5590328359 +7.5 -99.5562655095 +8.0 -99.5538502755 +8.5 -99.5517235341 +9.0 -99.5498363677 +9.5 -99.5481503756 +10.0 -99.5466349642 +10.5 -99.5452654536 +11.0 -99.5440217122 +11.5 -99.5428871540 +12.0 -99.5418479899 + diff --git a/HF_cc-pvdz/pes_s0.e2.dat b/HF_cc-pvdz/pes_s0.e2.dat new file mode 100644 index 0000000..8184ea7 --- /dev/null +++ b/HF_cc-pvdz/pes_s0.e2.dat @@ -0,0 +1,54 @@ +0.5 -99.37038474 +0.55 -99.62293213 +0.6 -99.79222509 +0.65 -99.90550908 +0.7 -99.98024131 +0.75 -100.02817508 +0.8 -100.05643696 +0.85 -100.06932705 +0.9 -100.07157256 +0.95 -100.06753120 +1.0 -100.05963831 +1.05 -100.04855178 +1.1 -100.03613816 +1.15 -100.02337882 +1.2 -100.01040393 +1.25 -99.99754073 +1.3 -99.98503486 +1.35 -99.97302767 +1.4 -99.96205574 +1.45 -99.95120239 +1.5 -99.94116657 +1.6 -99.92314400 +1.7 -99.90771184 +1.8 -99.89472784 +1.9 -99.88401559 +2.0 -99.87527614 +2.1 -99.86804943 +2.2 -99.86184096 +2.3 -99.85629154 +2.4 -99.85126443 +2.5 -99.84674960 +2.6 -99.84274983 +2.7 -99.83924326 +2.8 -99.83617882 +2.9 -99.83350935 +3.0 -99.83119980 +3.5 -99.82379295 +4.0 -99.82080551 +4.5 -99.82012800 +5.0 -99.82053022 +5.5 -99.82128229 +6.0 -99.82204137 +6.5 -99.82271628 +7.0 -99.82329878 +7.5 -99.82379654 +8.0 -99.82422516 +8.5 -99.82460545 +9.0 -99.82493843 +9.5 -99.82523503 +10.0 -99.82550047 +10.5 -99.82572792 +11.0 -99.82594523 +11.5 -99.82614418 +12.0 -99.82631883 diff --git a/HF_cc-pvdz/pes_s0.e3.dat b/HF_cc-pvdz/pes_s0.e3.dat new file mode 100644 index 0000000..8184ea7 --- /dev/null +++ b/HF_cc-pvdz/pes_s0.e3.dat @@ -0,0 +1,54 @@ +0.5 -99.37038474 +0.55 -99.62293213 +0.6 -99.79222509 +0.65 -99.90550908 +0.7 -99.98024131 +0.75 -100.02817508 +0.8 -100.05643696 +0.85 -100.06932705 +0.9 -100.07157256 +0.95 -100.06753120 +1.0 -100.05963831 +1.05 -100.04855178 +1.1 -100.03613816 +1.15 -100.02337882 +1.2 -100.01040393 +1.25 -99.99754073 +1.3 -99.98503486 +1.35 -99.97302767 +1.4 -99.96205574 +1.45 -99.95120239 +1.5 -99.94116657 +1.6 -99.92314400 +1.7 -99.90771184 +1.8 -99.89472784 +1.9 -99.88401559 +2.0 -99.87527614 +2.1 -99.86804943 +2.2 -99.86184096 +2.3 -99.85629154 +2.4 -99.85126443 +2.5 -99.84674960 +2.6 -99.84274983 +2.7 -99.83924326 +2.8 -99.83617882 +2.9 -99.83350935 +3.0 -99.83119980 +3.5 -99.82379295 +4.0 -99.82080551 +4.5 -99.82012800 +5.0 -99.82053022 +5.5 -99.82128229 +6.0 -99.82204137 +6.5 -99.82271628 +7.0 -99.82329878 +7.5 -99.82379654 +8.0 -99.82422516 +8.5 -99.82460545 +9.0 -99.82493843 +9.5 -99.82523503 +10.0 -99.82550047 +10.5 -99.82572792 +11.0 -99.82594523 +11.5 -99.82614418 +12.0 -99.82631883 diff --git a/HF_cc-pvdz/pes_s0.e4.dat b/HF_cc-pvdz/pes_s0.e4.dat new file mode 100644 index 0000000..ae72313 --- /dev/null +++ b/HF_cc-pvdz/pes_s0.e4.dat @@ -0,0 +1,54 @@ +0.5 -99.37072254 +0.55 -99.62328637 +0.6 -99.79259371 +0.65 -99.90590529 +0.7 -99.98067597 +0.75 -100.02865875 +0.8 -100.05696106 +0.85 -100.06985174 +0.9 -100.07207007 +0.95 -100.06800586 +1.0 -100.06010462 +1.05 -100.04901549 +1.1 -100.03661824 +1.15 -100.02389925 +1.2 -100.01098615 +1.25 -99.99820795 +1.3 -99.98581175 +1.35 -99.97393779 +1.4 -99.96313691 +1.45 -99.95247039 +1.5 -99.94264872 +1.6 -99.92513307 +1.7 -99.91031741 +1.8 -99.89807578 +1.9 -99.88825473 +2.0 -99.88056173 +2.1 -99.87449606 +2.2 -99.86947520 +2.3 -99.86504416 +2.4 -99.86101022 +2.5 -99.85735503 +2.6 -99.85409741 +2.7 -99.85123609 +2.8 -99.84873618 +2.9 -99.84656269 +3.0 -99.84469077 +3.5 -99.83882935 +4.0 -99.83672151 +4.5 -99.83658482 +5.0 -99.83734723 +5.5 -99.83835777 +6.0 -99.83931396 +6.5 -99.84014674 +7.0 -99.84085949 +7.5 -99.84146671 +8.0 -99.84198863 +8.5 -99.84244968 +9.0 -99.84285299 +9.5 -99.84321150 +10.0 -99.84353183 +10.5 -99.84380770 +11.0 -99.84406919 +11.5 -99.84430801 +12.0 -99.84451856 diff --git a/HF_cc-pvdz/pes_s2.e2.dat b/HF_cc-pvdz/pes_s2.e2.dat new file mode 100644 index 0000000..99d66be --- /dev/null +++ b/HF_cc-pvdz/pes_s2.e2.dat @@ -0,0 +1,54 @@ +0.5 -99.39431677 +0.55 -99.64655769 +0.6 -99.81641703 +0.65 -99.92937228 +0.7 -100.00322583 +0.75 -100.04996079 +0.8 -100.07765195 +0.85 -100.09196660 +0.9 -100.09708021 +0.95 -100.09594966 +1.0 -100.09072614 +1.05 -100.08357479 +1.1 -100.07419170 +1.15 -100.06334399 +1.2 -100.05196397 +1.25 -100.04042801 +1.3 -100.02896370 +1.35 -100.01746224 +1.4 -100.00687800 +1.45 -99.99695031 +1.5 -99.98730039 +1.6 -99.96977013 +1.7 -99.95469840 +1.8 -99.94201302 +1.9 -99.93152901 +2.0 -99.92298259 +2.1 -99.91607864 +2.2 -99.91056363 +2.3 -99.90624169 +2.4 -99.90291310 +2.5 -99.90035918 +2.6 -99.89838492 +2.7 -99.89684565 +2.8 -99.89563548 +2.9 -99.89467594 +3.0 -99.89391086 +3.5 -99.89180347 +4.0 -99.89105667 +4.5 -99.89084351 +5.0 -99.89084648 +5.5 -99.89091810 +6.0 -99.89099655 +6.5 -99.89106579 +7.0 -99.89112320 +7.5 -99.89117112 +8.0 -99.89121173 +8.5 -99.89124548 +9.0 -99.89127503 +9.5 -99.89130061 +10.0 -99.89132292 +10.5 -99.89134194 +11.0 -99.89136027 +11.5 -99.89137581 +12.0 -99.89139000 diff --git a/HF_cc-pvdz/pes_s2.e3.dat b/HF_cc-pvdz/pes_s2.e3.dat new file mode 100644 index 0000000..e890fa8 --- /dev/null +++ b/HF_cc-pvdz/pes_s2.e3.dat @@ -0,0 +1,54 @@ +0.5 -99.39448654 +0.55 -99.64672333 +0.6 -99.81658411 +0.65 -99.92955073 +0.7 -100.00341225 +0.75 -100.05015476 +0.8 -100.07785176 +0.85 -100.09217102 +0.9 -100.09729197 +0.95 -100.09617385 +1.0 -100.09096941 +1.05 -100.08383763 +1.1 -100.07447661 +1.15 -100.06366233 +1.2 -100.05232534 +1.25 -100.04084201 +1.3 -100.02944017 +1.35 -100.01800887 +1.4 -100.00751333 +1.45 -99.99768401 +1.5 -99.98814328 +1.6 -99.97087173 +1.7 -99.95611650 +1.8 -99.94380930 +1.9 -99.93376234 +2.0 -99.92569563 +2.1 -99.91927350 +2.2 -99.91419932 +2.3 -99.91027228 +2.4 -99.90731342 +2.5 -99.90511311 +2.6 -99.90347596 +2.7 -99.90224910 +2.8 -99.90132318 +2.9 -99.90061985 +3.0 -99.90008136 +3.5 -99.89871804 +4.0 -99.89821876 +4.5 -99.89795424 +5.0 -99.89777135 +5.5 -99.89762912 +6.0 -99.89751519 +6.5 -99.89742054 +7.0 -99.89734094 +7.5 -99.89727288 +8.0 -99.89721322 +8.5 -99.89716235 +9.0 -99.89711673 +9.5 -99.89707616 +10.0 -99.89704019 +10.5 -99.89700870 +11.0 -99.89697851 +11.5 -99.89695217 +12.0 -99.89692783 diff --git a/HF_cc-pvdz/pes_s2.e4.dat b/HF_cc-pvdz/pes_s2.e4.dat new file mode 100644 index 0000000..7fb375f --- /dev/null +++ b/HF_cc-pvdz/pes_s2.e4.dat @@ -0,0 +1,54 @@ +0.5 -99.39514582 +0.55 -99.64740708 +0.6 -99.81730805 +0.65 -99.93031751 +0.7 -100.00422963 +0.75 -100.05103326 +0.8 -100.07879332 +0.85 -100.09316467 +0.9 -100.09833268 +0.95 -100.09727332 +1.0 -100.09214899 +1.05 -100.08512340 +1.1 -100.07589527 +1.15 -100.06524588 +1.2 -100.05411017 +1.25 -100.04286784 +1.3 -100.03174932 +1.35 -100.02064237 +1.4 -100.01052775 +1.45 -100.00112330 +1.5 -99.99205264 +1.6 -99.97585712 +1.7 -99.96233980 +1.8 -99.95139600 +1.9 -99.94278945 +2.0 -99.93618221 +2.1 -99.93117413 +2.2 -99.92740963 +2.3 -99.92464961 +2.4 -99.92270453 +2.5 -99.92137252 +2.6 -99.92047413 +2.7 -99.91987372 +2.8 -99.91947808 +2.9 -99.91922345 +3.0 -99.91906495 +3.5 -99.91890164 +4.0 -99.91897720 +4.5 -99.91902428 +5.0 -99.91902970 +5.5 -99.91901412 +6.0 -99.91899393 +6.5 -99.91897384 +7.0 -99.91895601 +7.5 -99.91894015 +8.0 -99.91892520 +8.5 -99.91891327 +9.0 -99.91890171 +9.5 -99.91889123 +10.0 -99.91888206 +10.5 -99.91887421 +11.0 -99.91886575 +11.5 -99.91885904 +12.0 -99.91885239 diff --git a/HF_cc-pvdz/pes_s4.e2.dat b/HF_cc-pvdz/pes_s4.e2.dat new file mode 100644 index 0000000..55164c4 --- /dev/null +++ b/HF_cc-pvdz/pes_s4.e2.dat @@ -0,0 +1,54 @@ +0.5 -99.50814270 +0.55 -99.76254856 +0.6 -99.93356150 +0.65 -100.04769457 +0.7 -100.12260149 +0.75 -100.17020832 +0.8 -100.19870099 +0.85 -100.21378312 +0.9 -100.21947421 +0.95 -100.21862522 +1.0 -100.21326444 +1.05 -100.20483997 +1.1 -100.19439045 +1.15 -100.18266670 +1.2 -100.17021618 +1.25 -100.15743972 +1.3 -100.14463113 +1.35 -100.13200299 +1.4 -100.11970674 +1.45 -100.10784579 +1.5 -100.09648892 +1.6 -100.07543416 +1.7 -100.05667951 +1.8 -100.04019983 +1.9 -100.02588754 +2.0 -100.01358590 +2.1 -100.00310338 +2.2 -99.99423212 +2.3 -99.98675958 +2.4 -99.98048569 +2.5 -99.97522934 +2.6 -99.97083099 +2.7 -99.96715541 +2.8 -99.96408534 +2.9 -99.96152092 +3.0 -99.95937931 +3.5 -99.95288982 +4.0 -99.95016160 +4.5 -99.94903415 +5.0 -99.94860691 +5.5 -99.94845830 +6.0 -99.94840252 +6.5 -99.94837506 +7.0 -99.94835585 +7.5 -99.94834017 +8.0 -99.94832678 +8.5 -99.94831447 +9.0 -99.94830399 +9.5 -99.94829450 +10.0 -99.94828590 +10.5 -99.94827668 +11.0 -99.94827043 +11.5 -99.94826388 +12.0 -99.94825766 diff --git a/HF_cc-pvdz/pes_s4.e3.dat b/HF_cc-pvdz/pes_s4.e3.dat new file mode 100644 index 0000000..01e9009 --- /dev/null +++ b/HF_cc-pvdz/pes_s4.e3.dat @@ -0,0 +1,54 @@ +0.5 -99.50903291 +0.55 -99.76344725 +0.6 -99.93447935 +0.65 -100.04864796 +0.7 -100.12359776 +0.75 -100.17125723 +0.8 -100.19981150 +0.85 -100.21496371 +0.9 -100.22073563 +0.95 -100.21998049 +1.0 -100.21472852 +1.05 -100.20642481 +1.1 -100.19611186 +1.15 -100.18454764 +1.2 -100.17228056 +1.25 -100.15971425 +1.3 -100.14714538 +1.35 -100.13478718 +1.4 -100.12280771 +1.45 -100.11129287 +1.5 -100.10032337 +1.6 -100.08017235 +1.7 -100.06249773 +1.8 -100.04727075 +1.9 -100.03436547 +2.0 -100.02359167 +2.1 -100.01471255 +2.2 -100.00746765 +2.3 -100.00159629 +2.4 -99.99685719 +2.5 -99.99303903 +2.6 -99.98996436 +2.7 -99.98748753 +2.8 -99.98548963 +2.9 -99.98387498 +3.0 -99.98256688 +3.5 -99.97884853 +4.0 -99.97738040 +4.5 -99.97674960 +5.0 -99.97646361 +5.5 -99.97631871 +6.0 -99.97622962 +6.5 -99.97616375 +7.0 -99.97611012 +7.5 -99.97606451 +8.0 -99.97602498 +8.5 -99.97599065 +9.0 -99.97596028 +9.5 -99.97593331 +10.0 -99.97590932 +10.5 -99.97588759 +11.0 -99.97586784 +11.5 -99.97585014 +12.0 -99.97583381 diff --git a/HF_cc-pvdz/pes_s4.e4.dat b/HF_cc-pvdz/pes_s4.e4.dat new file mode 100644 index 0000000..c06f7be --- /dev/null +++ b/HF_cc-pvdz/pes_s4.e4.dat @@ -0,0 +1,54 @@ +0.5 -99.51179775 +0.55 -99.76638177 +0.6 -99.93757131 +0.65 -100.05192643 +0.7 -100.12712580 +0.75 -100.17508656 +0.8 -100.20391741 +0.85 -100.21919486 +0.9 -100.22497690 +0.95 -100.22424023 +1.0 -100.21906562 +1.05 -100.21088170 +1.1 -100.20074351 +1.15 -100.18942964 +1.2 -100.17748025 +1.25 -100.16529914 +1.3 -100.15318305 +1.35 -100.14132754 +1.4 -100.13000360 +1.45 -100.11916668 +1.5 -100.10894909 +1.6 -100.09052709 +1.7 -100.07486090 +1.8 -100.06187815 +1.9 -100.05138279 +2.0 -100.04309072 +2.1 -100.03665998 +2.2 -100.03173745 +2.3 -100.02800014 +2.4 -100.02517859 +2.5 -100.02305553 +2.6 -100.02146087 +2.7 -100.02026485 +2.8 -100.01936806 +2.9 -100.01869601 +3.0 -100.01819340 +3.5 -100.01706187 +4.0 -100.01686963 +4.5 -100.01696395 +5.0 -100.01714311 +5.5 -100.01732699 +6.0 -100.01748788 +6.5 -100.01762299 +7.0 -100.01773621 +7.5 -100.01783161 +8.0 -100.01791288 +8.5 -100.01798359 +9.0 -100.01804509 +9.5 -100.01809925 +10.0 -100.01814741 +10.5 -100.01818937 +11.0 -100.01822815 +11.5 -100.01826326 +12.0 -100.01829458 diff --git a/HF_cc-pvdz/pes_s6.e3.dat b/HF_cc-pvdz/pes_s6.e3.dat new file mode 100644 index 0000000..aaab5c5 --- /dev/null +++ b/HF_cc-pvdz/pes_s6.e3.dat @@ -0,0 +1,54 @@ +0.5 -99.50950883 +0.55 -99.76393796 +0.6 -99.93498316 +0.65 -100.04915751 +0.7 -100.12411393 +0.75 -100.17177871 +0.8 -100.20033767 +0.85 -100.21549464 +0.9 -100.22126999 +0.95 -100.22051564 +1.0 -100.21526198 +1.05 -100.20695905 +1.1 -100.19664830 +1.15 -100.18508383 +1.2 -100.17281672 +1.25 -100.16025179 +1.3 -100.14768699 +1.35 -100.13533899 +1.4 -100.12336347 +1.45 -100.11186814 +1.5 -100.10092553 +1.6 -100.08085902 +1.7 -100.06332039 +1.8 -100.04828868 +1.9 -100.03563938 +2.0 -100.02517474 +2.1 -100.01664420 +2.2 -100.00976847 +2.3 -100.00426782 +2.4 -99.99988345 +2.5 -99.99639301 +2.6 -99.99361178 +2.7 -99.99139112 +2.8 -99.98961192 +2.9 -99.98817986 +3.0 -99.98702069 +3.5 -99.98367985 +4.0 -99.98224723 +4.5 -99.98151605 +5.0 -99.98108757 +5.5 -99.98080286 +6.0 -99.98059297 +6.5 -99.98042622 +7.0 -99.98028830 +7.5 -99.98017175 +8.0 -99.98007210 +8.5 -99.97998525 +9.0 -99.97990936 +9.5 -99.97984237 +10.0 -99.97978284 +10.5 -99.97973009 +11.0 -99.97968186 +11.5 -99.97963823 +12.0 -99.97959892 diff --git a/HF_cc-pvdz/pes_s6.e4.dat b/HF_cc-pvdz/pes_s6.e4.dat new file mode 100644 index 0000000..c81f601 --- /dev/null +++ b/HF_cc-pvdz/pes_s6.e4.dat @@ -0,0 +1,54 @@ +0.5 -99.51363196 +0.55 -99.76826867 +0.6 -99.93954053 +0.65 -100.05392915 +0.7 -100.12910770 +0.75 -100.17700472 +0.8 -100.20580680 +0.85 -100.22121815 +0.9 -100.22726109 +0.95 -100.22679060 +1.0 -100.22184367 +1.05 -100.21389304 +1.1 -100.20394956 +1.15 -100.19277346 +1.2 -100.18093277 +1.25 -100.16883682 +1.3 -100.15678871 +1.35 -100.14500438 +1.4 -100.13365762 +1.45 -100.12286408 +1.5 -100.11268206 +1.6 -100.09434202 +1.7 -100.07879756 +1.8 -100.06598974 +1.9 -100.05572386 +2.0 -100.04771032 +2.1 -100.04160110 +2.2 -100.03703291 +2.3 -100.03366551 +2.4 -100.03120581 +2.5 -100.02941814 +2.6 -100.02812168 +2.7 -100.02718258 +2.8 -100.02650204 +2.9 -100.02600817 +3.0 -100.02564896 +3.5 -100.02486605 +4.0 -100.02468251 +4.5 -100.02464209 +5.0 -100.02463928 +5.5 -100.02464533 +6.0 -100.02465258 +6.5 -100.02465911 +7.0 -100.02466469 +7.5 -100.02466946 +8.0 -100.02467361 +8.5 -100.02467714 +9.0 -100.02468024 +9.5 -100.02468294 +10.0 -100.02468543 +10.5 -100.02468758 +11.0 -100.02468960 +11.5 -100.02469137 +12.0 -100.02469303 diff --git a/HF_cc-pvdz/pes_s8.e4.dat b/HF_cc-pvdz/pes_s8.e4.dat new file mode 100644 index 0000000..d4a0bd3 --- /dev/null +++ b/HF_cc-pvdz/pes_s8.e4.dat @@ -0,0 +1,54 @@ +0.5 -99.51410816 +0.55 -99.76878330 +0.6 -99.94007629 +0.65 -100.05450145 +0.7 -100.12971426 +0.75 -100.17764291 +0.8 -100.20647470 +0.85 -100.22191455 +0.9 -100.22798382 +0.95 -100.22753585 +1.0 -100.22260318 +1.05 -100.21463921 +1.1 -100.20468956 +1.15 -100.19351161 +1.2 -100.18166793 +1.25 -100.16956394 +1.3 -100.15750581 +1.35 -100.14571656 +1.4 -100.13435740 +1.45 -100.12354091 +1.5 -100.11334330 +1.6 -100.09497207 +1.7 -100.07939532 +1.8 -100.06655466 +1.9 -100.05625660 +2.0 -100.04821326 +2.1 -100.04207797 +2.2 -100.03748729 +2.3 -100.03409945 +2.4 -100.03162058 +2.5 -100.02981537 +2.6 -100.02850353 +2.7 -100.02755137 +2.8 -100.02685995 +2.9 -100.02635711 +3.0 -100.02599054 +3.5 -100.02518654 +4.0 -100.02499477 +4.5 -100.02495094 +5.0 -100.02494673 +5.5 -100.02495222 +6.0 -100.02495925 +6.5 -100.02496569 +7.0 -100.02497123 +7.5 -100.02497599 +8.0 -100.02498015 +8.5 -100.02498370 +9.0 -100.02498682 +9.5 -100.02498955 +10.0 -100.02499207 +10.5 -100.02499424 +11.0 -100.02499629 +11.5 -100.02499809 +12.0 -100.02499978 diff --git a/HF_cc-pvdz/plot_error.gnu b/HF_cc-pvdz/plot_error.gnu new file mode 100644 index 0000000..d764f9a --- /dev/null +++ b/HF_cc-pvdz/plot_error.gnu @@ -0,0 +1,48 @@ +#!/bin/gnuplot + +set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +set output 'plot_error.png' + +set xrange[0.5:5.0] +# VIEW 1 +set logscale y +set yrange[1.0e-5:1.0] +# VIEW 2 +#set yrange[0.0:0.25] +# VIEW 3 +#set yrange[0.0:0.08] +# VIEW 4 +#set yrange[0.0:0.005] + +set style line 1 dt 1 lw 1 linecolor rgb "gray" +set style line 2 dt 1 lw 1 linecolor rgb "red" +set style line 3 dt 1 lw 1 linecolor rgb "green" +set style line 4 dt 1 lw 1 linecolor rgb "blue" +set style line 5 dt 2 lw 1 linecolor rgb "blue" +set style line 6 dt 1 lw 1 linecolor rgb "orange" + +set xlabel 'Distance (angstrom)' +set ylabel 'Energy error (Hartree)' + +plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \ + '< paste pes_fci.dat pes_s4.e2.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_s6.e3.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_s8.e4.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_CIo1.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo3.dat' using 1:($4-$2) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_CIo3.5.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo4.dat' using 1:($4-$2) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_pccd.dat' using 1:($4-$2) w l ls 6 notitle, \ + '< paste pes_fci.dat pes_fci.dat' using 1:($4-$2) w l ls 2 notitle +# '< paste pes_fci.dat pes_s0.e2.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s2.e2.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s2.e3.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s4.e3.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s0.e4.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s2.e4.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s4.e4.dat' using 1:($4-$2) w l ls 1 notitle, \ + +#pause -1 diff --git a/HF_cc-pvdz/plot_frac.gnu b/HF_cc-pvdz/plot_frac.gnu new file mode 100644 index 0000000..ffcf4ed --- /dev/null +++ b/HF_cc-pvdz/plot_frac.gnu @@ -0,0 +1,45 @@ +#!/bin/gnuplot + +set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +set output 'plot_frac.png' + +set xrange[0.5:5.0] +# VIEW 1 +#set yrange[0.0:1.0] +# VIEW 2 +set yrange[0.8:1.0] +# VIEW 3 +#set yrange[0.98:1.0] + +set style line 1 dt 1 lw 1 linecolor rgb "gray" +set style line 2 dt 1 lw 1 linecolor rgb "red" +set style line 3 dt 1 lw 1 linecolor rgb "green" +set style line 4 dt 1 lw 1 linecolor rgb "blue" +set style line 5 dt 2 lw 1 linecolor rgb "blue" +set style line 6 dt 1 lw 1 linecolor rgb "orange" + +set xlabel 'Distance (angstrom)' +set ylabel 'Energy error (Hartree)' + +plot '< paste pes_fci.dat pes_rhf.dat pes_rhf.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_s4.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_s6.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_s8.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_g4.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_g6.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_g8.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_g10.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_g12.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_g14.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_g16.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_pccd.dat' using 1:(($6-$4)/($2-$4)) w l ls 6 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_fci.dat' using 1:(($6-$4)/($2-$4)) w l ls 2 notitle +# '< paste pes_fci.dat pes_rhf.dat pes_s0.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s2.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s2.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s4.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s0.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s2.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s4.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ + +#pause -1 diff --git a/HF_cc-pvdz/plot_pes.gnu b/HF_cc-pvdz/plot_pes.gnu new file mode 100644 index 0000000..555fe91 --- /dev/null +++ b/HF_cc-pvdz/plot_pes.gnu @@ -0,0 +1,43 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' + +set xrange[0.5:6.0] +set yrange[-100.25:-99.80] +# ZOOM: +#set xrange[2.0:12.0] +#set yrange[-100.05:-99.94] + +set style line 1 dt 1 lw 1 linecolor rgb "gray" +set style line 2 dt 1 lw 1 linecolor rgb "red" +set style line 3 dt 1 lw 1 linecolor rgb "green" +set style line 4 dt 1 lw 1 linecolor rgb "blue" +set style line 5 dt 2 lw 1 linecolor rgb "blue" +set style line 6 dt 1 lw 1 linecolor rgb "orange" + +set xlabel 'Distance (angstrom)' +set ylabel 'Energy (Hartree)' + +plot 'pes_rhf.dat' w l ls 1 notitle, \ + 'pes_s4.e2.dat' w l ls 3 notitle, \ + 'pes_s6.e3.dat' w l ls 3 notitle, \ + 'pes_s8.e4.dat' w l ls 3 notitle, \ + 'pes_CIo1.dat' w l ls 5 notitle, \ + 'pes_CIo1.5.dat' w l ls 5 notitle, \ + 'pes_CIo2.dat' w l ls 4 notitle, \ + 'pes_CIo2.5.dat' w l ls 5 notitle, \ + 'pes_CIo3.dat' w l ls 4 notitle, \ + 'pes_CIo3.5.dat' w l ls 5 notitle, \ + 'pes_CIo4.dat' w l ls 4 notitle, \ + 'pes_pccd.dat' w l ls 6 notitle, \ + 'pes_fci.dat' w l ls 2 notitle +# 'pes_s0.e2.dat' w l ls 1 notitle, \ +# 'pes_s2.e2.dat' w l ls 1 notitle, \ +# 'pes_s2.e3.dat' w l ls 1 notitle, \ +# 'pes_s4.e3.dat' w l ls 1 notitle, \ +# 'pes_s0.e4.dat' w l ls 1 notitle, \ +# 'pes_s2.e4.dat' w l ls 1 notitle, \ +# 'pes_s4.e4.dat' w l ls 1 notitle, \ + +pause -1 diff --git a/LiH_cc-pvdz/pes_CIo1.5.dat b/LiH_cc-pvdz/pes_CIo1.5.dat new file mode 100644 index 0000000..07195ed --- /dev/null +++ b/LiH_cc-pvdz/pes_CIo1.5.dat @@ -0,0 +1,89 @@ +0.7 -7.65038259 +0.75 -7.71861435 +0.8 -7.77531046 +0.85 -7.82234089 +0.9 -7.86124070 +0.95 -7.89328411 +1.0 -7.91953824 +1.05 -7.94090853 +1.1 -7.95817606 +1.15 -7.97202609 +1.2 -7.98306123 +1.25 -7.99179997 +1.3 -7.99864838 +1.35 -8.00396454 +1.4 -8.00798677 +1.45 -8.01091157 +1.5 -8.01289895 +1.55 -8.01408386 +1.6 -8.01458307 +1.65 -8.01449822 +1.7 -8.01391807 +1.75 -8.01291988 +1.8 -8.01157087 +1.85 -8.00992947 +1.9 -8.00804647 +1.95 -8.00596598 +2.0 -8.00372634 +2.05 -8.00136088 +2.1 -7.99889860 +2.15 -7.99636470 +2.2 -7.99378117 +2.25 -7.99116713 +2.3 -7.98853929 +2.35 -7.98591219 +2.4 -7.98329861 +2.45 -7.98070970 +2.5 -7.97815524 +2.55 -7.97564384 +2.6 -7.97318302 +2.65 -7.97077949 +2.7 -7.96843911 +2.75 -7.96616704 +2.8 -7.96396781 +2.85 -7.96184541 +2.9 -7.95980324 +2.95 -7.95784414 +3.0 -7.95597051 +3.1 -7.95248637 +3.2 -7.94935927 +3.3 -7.94658894 +3.4 -7.94416660 +3.5 -7.94207528 +3.6 -7.94029092 +3.7 -7.93878463 +3.8 -7.93752451 +3.9 -7.93647832 +4.0 -7.93561488 +4.1 -7.93490562 +4.2 -7.93432491 +4.3 -7.93385074 +4.4 -7.93346413 +4.5 -7.93314928 +4.6 -7.93289308 +4.7 -7.93268464 +4.8 -7.93251509 +4.9 -7.93237712 +5.0 -7.93226485 +5.1 -7.93217345 +5.2 -7.93209901 +5.3 -7.93203840 +5.4 -7.93198896 +5.5 -7.93194863 +5.6 -7.93191577 +5.7 -7.93188891 +5.8 -7.93186697 +5.9 -7.93184901 +6.0 -7.93183432 +6.5 -7.93179190 +7.0 -7.93177534 +7.5 -7.93176843 +8.0 -7.93176541 +8.5 -7.93176406 +9.0 -7.93176348 +9.5 -7.93176328 +10.0 -7.93176324 +10.5 -7.93176326 +11.0 -7.93176333 +11.5 -7.93176343 +12.0 -7.93176353 diff --git a/LiH_cc-pvdz/pes_CIo1.dat b/LiH_cc-pvdz/pes_CIo1.dat new file mode 100644 index 0000000..5fb51cf --- /dev/null +++ b/LiH_cc-pvdz/pes_CIo1.dat @@ -0,0 +1,89 @@ +0.7 -7.63005204 +0.75 -7.69880324 +0.8 -7.75591791 +0.85 -7.80330443 +0.9 -7.84252855 +0.95 -7.87489015 +1.0 -7.90147826 +1.05 -7.92321322 +1.1 -7.94087878 +1.15 -7.95514847 +1.2 -7.96660529 +1.25 -7.97571567 +1.3 -7.98080604 +1.35 -7.98780196 +1.4 -7.99214986 +1.45 -7.99523932 +1.5 -7.99732414 +1.55 -7.99856341 +1.6 -7.99908324 +1.65 -7.99898919 +1.7 -7.99837176 +1.75 -7.99730879 +1.8 -7.99586731 +1.85 -7.99410548 +1.9 -7.99207320 +1.95 -7.98981370 +2.0 -7.98736430 +2.05 -7.98475719 +2.1 -7.98202034 +2.15 -7.97917766 +2.2 -7.97625032 +2.25 -7.97325630 +2.3 -7.97021150 +2.35 -7.96712996 +2.4 -7.96402413 +2.45 -7.96090550 +2.5 -7.95778481 +2.55 -7.95467254 +2.6 -7.95157898 +2.65 -7.94851448 +2.7 -7.94548908 +2.75 -7.94251189 +2.8 -7.93959090 +2.85 -7.93673192 +2.9 -7.93393871 +2.95 -7.93121294 +3.0 -7.92855489 +3.1 -7.92343698 +3.2 -7.91856892 +3.3 -7.91392923 +3.4 -7.90949616 +3.5 -7.90525277 +3.6 -7.90119006 +3.7 -7.89730977 +3.8 -7.89362765 +3.9 -7.89017907 +4.0 -7.88702687 +4.1 -7.88427575 +4.2 -7.88207871 +4.3 -7.88061018 +4.4 -7.87998480 +4.5 -7.88015973 +4.6 -7.88096486 +4.7 -7.88220012 +4.8 -7.88370630 +4.9 -7.88537218 +5.0 -7.88712375 +5.1 -7.88891155 +5.2 -7.89069857 +5.3 -7.89246021 +5.4 -7.89418067 +5.5 -7.89584387 +5.6 -7.89744185 +5.7 -7.89896967 +5.8 -7.90041793 +5.9 -7.90178720 +6.0 -7.90307567 +6.5 -7.90832158 +7.0 -7.91181197 +7.5 -7.91401107 +8.0 -7.91536898 +8.5 -7.91621101 +9.0 -7.91675019 +9.5 -7.91711095 +10.0 -7.91736437 +10.5 -7.91755146 +11.0 -7.91769529 +11.5 -7.91780997 +12.0 -7.91790305 diff --git a/LiH_cc-pvdz/pes_CIo2.5.dat b/LiH_cc-pvdz/pes_CIo2.5.dat new file mode 100644 index 0000000..20333ce --- /dev/null +++ b/LiH_cc-pvdz/pes_CIo2.5.dat @@ -0,0 +1,89 @@ +0.7 -7.65345098 +0.75 -7.72141836 +0.8 -7.77783763 +0.85 -7.82459045 +0.9 -7.86321967 +0.95 -7.89500380 +1.0 -7.92101283 +1.05 -7.94215416 +1.1 -7.95921137 +1.15 -7.97287271 +1.2 -7.98374353 +1.25 -7.99234255 +1.3 -7.99909201 +1.35 -8.00432206 +1.4 -8.00827937 +1.45 -8.01115636 +1.5 -8.01310854 +1.55 -8.01426743 +1.6 -8.01474715 +1.65 -8.01464750 +1.7 -8.01405586 +1.75 -8.01304856 +1.8 -8.01169217 +1.85 -8.01004466 +1.9 -8.00815650 +1.95 -8.00607158 +2.0 -8.00382809 +2.05 -8.00145926 +2.1 -7.99899399 +2.15 -7.99645746 +2.2 -7.99387159 +2.25 -7.99125549 +2.3 -7.98862584 +2.35 -7.98599719 +2.4 -7.98338229 +2.45 -7.98079230 +2.5 -7.97823702 +2.55 -7.97572503 +2.6 -7.97326391 +2.65 -7.97086032 +2.7 -7.96852013 +2.75 -7.96624850 +2.8 -7.96404994 +2.85 -7.96192841 +2.9 -7.95988728 +2.95 -7.95792942 +3.0 -7.95605719 +3.1 -7.95257644 +3.2 -7.94945348 +3.3 -7.94668807 +3.4 -7.94427125 +3.5 -7.94218576 +3.6 -7.94040739 +3.7 -7.93890687 +3.8 -7.93765223 +3.9 -7.93661101 +4.0 -7.93575202 +4.1 -7.93504659 +4.2 -7.93446921 +4.3 -7.93399778 +4.4 -7.93361347 +4.5 -7.93330052 +4.6 -7.93304580 +4.7 -7.93283853 +4.8 -7.93266986 +4.9 -7.93253258 +5.0 -7.93242079 +5.1 -7.93232973 +5.2 -7.93225551 +5.3 -7.93219498 +5.4 -7.93214558 +5.5 -7.93210524 +5.6 -7.93207227 +5.7 -7.93204530 +5.8 -7.93202320 +5.9 -7.93200509 +6.0 -7.93199021 +6.5 -7.93194689 +7.0 -7.93192958 +7.5 -7.93192212 +8.0 -7.93191872 +8.5 -7.93191713 +9.0 -7.93191638 +9.5 -7.93191603 +10.0 -7.93191586 +10.5 -7.93191578 +11.0 -7.93191573 +11.5 -7.93191570 +12.0 -7.93191568 diff --git a/LiH_cc-pvdz/pes_CIo2.dat b/LiH_cc-pvdz/pes_CIo2.dat new file mode 100644 index 0000000..c102b5c --- /dev/null +++ b/LiH_cc-pvdz/pes_CIo2.dat @@ -0,0 +1,89 @@ +0.7 -7.65327169 +0.75 -7.72125877 +0.8 -7.77769389 +0.85 -7.82446035 +0.9 -7.86310203 +0.95 -7.89489824 +1.0 -7.92091950 +1.05 -7.94207347 +1.1 -7.95914364 +1.15 -7.97281773 +1.2 -7.98370034 +1.25 -7.99230930 +1.3 -7.99906725 +1.35 -8.00430327 +1.4 -8.00826458 +1.45 -8.01114422 +1.5 -8.01309809 +1.55 -8.01425805 +1.6 -8.01473843 +1.65 -8.01463919 +1.7 -8.01404780 +1.75 -8.01304063 +1.8 -8.01168430 +1.85 -8.01003681 +1.9 -8.00814862 +1.95 -8.00606365 +2.0 -8.00382008 +2.05 -8.00145115 +2.1 -7.99898577 +2.15 -7.99644911 +2.2 -7.99386308 +2.25 -7.99124680 +2.3 -7.98861694 +2.35 -7.98598805 +2.4 -7.98337289 +2.45 -7.98078261 +2.5 -7.97822700 +2.55 -7.97571464 +2.6 -7.97325311 +2.65 -7.97084906 +2.7 -7.96850836 +2.75 -7.96623618 +2.8 -7.96403703 +2.85 -7.96191486 +2.9 -7.95987306 +2.95 -7.95791451 +3.0 -7.95604157 +3.1 -7.95255934 +3.2 -7.94943481 +3.3 -7.94666776 +3.4 -7.94424924 +3.5 -7.94216206 +3.6 -7.94038200 +3.7 -7.93887988 +3.8 -7.93762373 +3.9 -7.93658113 +4.0 -7.93572089 +4.1 -7.93501437 +4.2 -7.93443603 +4.3 -7.93396378 +4.4 -7.93357878 +4.5 -7.93326524 +4.6 -7.93301004 +4.7 -7.93280238 +4.8 -7.93263339 +4.9 -7.93249584 +5.0 -7.93238385 +5.1 -7.93229262 +5.2 -7.93221828 +5.3 -7.93215765 +5.4 -7.93210818 +5.5 -7.93206779 +5.6 -7.93203478 +5.7 -7.93200778 +5.8 -7.93198567 +5.9 -7.93196756 +6.0 -7.93195267 +6.5 -7.93190941 +7.0 -7.93189215 +7.5 -7.93188472 +8.0 -7.93188129 +8.5 -7.93187964 +9.0 -7.93187883 +9.5 -7.93187842 +10.0 -7.93187820 +10.5 -7.93187806 +11.0 -7.93187798 +11.5 -7.93187793 +12.0 -7.93187790 diff --git a/LiH_cc-pvdz/pes_CIo3.dat b/LiH_cc-pvdz/pes_CIo3.dat new file mode 100644 index 0000000..e7c3baf --- /dev/null +++ b/LiH_cc-pvdz/pes_CIo3.dat @@ -0,0 +1,89 @@ +0.7 -7.65350356 +0.75 -7.72146640 +0.8 -7.77788238 +0.85 -7.82463256 +0.9 -7.86325930 +0.95 -7.89504074 +1.0 -7.92104657 +1.05 -7.94218402 +1.1 -7.95923672 +1.15 -7.97289318 +1.2 -7.98375921 +1.25 -7.99235399 +1.3 -7.99910085 +1.35 -8.00432783 +1.4 -8.00828333 +1.45 -8.01115915 +1.5 -8.01311056 +1.55 -8.01426896 +1.6 -8.01474836 +1.65 -8.01464851 +1.7 -8.01405674 +1.75 -8.01304935 +1.8 -8.01169291 +1.85 -8.01004537 +1.9 -8.00815718 +1.95 -8.00607225 +2.0 -8.00382876 +2.05 -8.00145992 +2.1 -7.99899466 +2.15 -7.99645814 +2.2 -7.99387227 +2.25 -7.99125618 +2.3 -7.98862654 +2.35 -7.98599791 +2.4 -7.98338303 +2.45 -7.98079306 +2.5 -7.97823780 +2.55 -7.97572584 +2.6 -7.97326475 +2.65 -7.97086119 +2.7 -7.96852102 +2.75 -7.96624942 +2.8 -7.96405089 +2.85 -7.96192938 +2.9 -7.95988827 +2.95 -7.95793043 +3.0 -7.95605822 +3.1 -7.95257752 +3.2 -7.94945459 +3.3 -7.94668923 +3.4 -7.94427246 +3.5 -7.94218703 +3.6 -7.94040870 +3.7 -7.93890823 +3.8 -7.93765363 +3.9 -7.93661245 +4.0 -7.93575349 +4.1 -7.93504807 +4.2 -7.93447071 +4.3 -7.93399928 +4.4 -7.93361497 +4.5 -7.93330200 +4.6 -7.93304726 +4.7 -7.93283997 +4.8 -7.93267127 +4.9 -7.93253395 +5.0 -7.93242212 +5.1 -7.93233102 +5.2 -7.93225675 +5.3 -7.93219617 +5.4 -7.93214673 +5.5 -7.93210634 +5.6 -7.93207332 +5.7 -7.93204630 +5.8 -7.93202416 +5.9 -7.93200600 +6.0 -7.93199108 +6.5 -7.93194757 +7.0 -7.93193013 +7.5 -7.93192259 +8.0 -7.93191913 +8.5 -7.93191751 +9.0 -7.93191674 +9.5 -7.93191638 +10.0 -7.93191620 +10.5 -7.93191611 +11.0 -7.93191606 +11.5 -7.93191602 +12.0 -7.93191600 diff --git a/LiH_cc-pvdz/pes_fci.dat b/LiH_cc-pvdz/pes_fci.dat new file mode 100644 index 0000000..e7c3baf --- /dev/null +++ b/LiH_cc-pvdz/pes_fci.dat @@ -0,0 +1,89 @@ +0.7 -7.65350356 +0.75 -7.72146640 +0.8 -7.77788238 +0.85 -7.82463256 +0.9 -7.86325930 +0.95 -7.89504074 +1.0 -7.92104657 +1.05 -7.94218402 +1.1 -7.95923672 +1.15 -7.97289318 +1.2 -7.98375921 +1.25 -7.99235399 +1.3 -7.99910085 +1.35 -8.00432783 +1.4 -8.00828333 +1.45 -8.01115915 +1.5 -8.01311056 +1.55 -8.01426896 +1.6 -8.01474836 +1.65 -8.01464851 +1.7 -8.01405674 +1.75 -8.01304935 +1.8 -8.01169291 +1.85 -8.01004537 +1.9 -8.00815718 +1.95 -8.00607225 +2.0 -8.00382876 +2.05 -8.00145992 +2.1 -7.99899466 +2.15 -7.99645814 +2.2 -7.99387227 +2.25 -7.99125618 +2.3 -7.98862654 +2.35 -7.98599791 +2.4 -7.98338303 +2.45 -7.98079306 +2.5 -7.97823780 +2.55 -7.97572584 +2.6 -7.97326475 +2.65 -7.97086119 +2.7 -7.96852102 +2.75 -7.96624942 +2.8 -7.96405089 +2.85 -7.96192938 +2.9 -7.95988827 +2.95 -7.95793043 +3.0 -7.95605822 +3.1 -7.95257752 +3.2 -7.94945459 +3.3 -7.94668923 +3.4 -7.94427246 +3.5 -7.94218703 +3.6 -7.94040870 +3.7 -7.93890823 +3.8 -7.93765363 +3.9 -7.93661245 +4.0 -7.93575349 +4.1 -7.93504807 +4.2 -7.93447071 +4.3 -7.93399928 +4.4 -7.93361497 +4.5 -7.93330200 +4.6 -7.93304726 +4.7 -7.93283997 +4.8 -7.93267127 +4.9 -7.93253395 +5.0 -7.93242212 +5.1 -7.93233102 +5.2 -7.93225675 +5.3 -7.93219617 +5.4 -7.93214673 +5.5 -7.93210634 +5.6 -7.93207332 +5.7 -7.93204630 +5.8 -7.93202416 +5.9 -7.93200600 +6.0 -7.93199108 +6.5 -7.93194757 +7.0 -7.93193013 +7.5 -7.93192259 +8.0 -7.93191913 +8.5 -7.93191751 +9.0 -7.93191674 +9.5 -7.93191638 +10.0 -7.93191620 +10.5 -7.93191611 +11.0 -7.93191606 +11.5 -7.93191602 +12.0 -7.93191600 diff --git a/LiH_cc-pvdz/pes_rhf.dat b/LiH_cc-pvdz/pes_rhf.dat new file mode 100644 index 0000000..f3c54f0 --- /dev/null +++ b/LiH_cc-pvdz/pes_rhf.dat @@ -0,0 +1,89 @@ +0.7 -7.60835545334 +0.75 -7.67711570711 +0.8 -7.73436388805 +0.85 -7.78198595563 +0.9 -7.82153372073 +0.95 -7.85429949154 +1.0 -7.88136627966 +1.05 -7.90364382958 +1.1 -7.92189630316 +1.15 -7.93676479505 +1.2 -7.94878631587 +1.25 -7.95841009164 +1.3 -7.96601167750 +1.35 -7.97190520643 +1.4 -7.97635394276 +1.45 -7.97957919771 +1.5 -7.98176766445 +1.55 -7.98307733175 +1.6 -7.98364223173 +1.65 -7.98357629268 +1.7 -7.98297651519 +1.75 -7.98192562149 +1.8 -7.98049427707 +1.85 -7.97874295498 +1.9 -7.97672349833 +1.95 -7.97448042857 +2.0 -7.97205204051 +2.05 -7.96947131971 +2.1 -7.96676671220 +2.15 -7.96396277194 +2.2 -7.96108070674 +2.25 -7.95813883992 +2.3 -7.95515300176 +2.35 -7.95213686248 +2.4 -7.94910221614 +2.45 -7.94605922374 +2.5 -7.94301662186 +2.55 -7.93998190265 +2.6 -7.93696146961 +2.65 -7.93396077326 +2.7 -7.93098442958 +2.75 -7.92803632419 +2.8 -7.92511970411 +2.85 -7.92223725897 +2.9 -7.91939119306 +2.95 -7.91658328923 +3.0 -7.91381496567 +3.1 -7.90840120496 +3.2 -7.90315573487 +3.3 -7.89808120804 +3.4 -7.89317801508 +3.5 -7.88844496722 +3.6 -7.88387979824 +3.7 -7.87947952613 +3.8 -7.87524070830 +3.9 -7.87115961792 +4.0 -7.86723236233 +4.1 -7.86345495951 +4.2 -7.85982338412 +4.3 -7.85633359247 +4.4 -7.85298153367 +4.5 -7.84976315314 +4.6 -7.84667439380 +4.7 -7.84371119877 +4.8 -7.84086951841 +4.9 -7.83814532282 +5.0 -7.83553461957 +5.1 -7.83303347521 +5.2 -7.83063803840 +5.3 -7.82834456192 +5.4 -7.82614942108 +5.5 -7.82404912645 +5.6 -7.82204032967 +5.7 -7.82011982173 +5.8 -7.81828452437 +5.9 -7.81653147547 +6.0 -7.81485781034 +6.5 -7.80758418800 +7.0 -7.80188888562 +7.5 -7.79743936261 +8.0 -7.79392556080 +8.5 -7.79108994553 +9.0 -7.78873992537 +9.5 -7.78674122613 +10.0 -7.78500348170 +10.5 -7.78346631007 +11.0 -7.78208879936 +11.5 -7.78084242401 +12.0 -7.77970653435 diff --git a/LiH_cc-pvdz/pes_s0.e2.dat b/LiH_cc-pvdz/pes_s0.e2.dat new file mode 100644 index 0000000..13b4ddd --- /dev/null +++ b/LiH_cc-pvdz/pes_s0.e2.dat @@ -0,0 +1,89 @@ +0.7 -7.62984363 +0.75 -7.69860688 +0.8 -7.75573200 +0.85 -7.80312796 +0.9 -7.84235973 +0.95 -7.87472802 +1.0 -7.90132181 +1.05 -7.92306170 +1.1 -7.94073104 +1.15 -7.95500331 +1.2 -7.96646192 +1.25 -7.97557357 +1.3 -7.98071112 +1.35 -7.98767242 +1.4 -7.99201612 +1.45 -7.99510321 +1.5 -7.99718588 +1.55 -7.99842275 +1.6 -7.99894002 +1.65 -7.99884310 +1.7 -7.99822244 +1.75 -7.99715596 +1.8 -7.99571095 +1.85 -7.99394511 +1.9 -7.99190888 +1.95 -7.98964514 +2.0 -7.98719126 +2.05 -7.98457962 +2.1 -7.98183838 +2.15 -7.97899170 +2.2 -7.97606012 +2.25 -7.97306225 +2.3 -7.97001406 +2.35 -7.96692933 +2.4 -7.96382093 +2.45 -7.96069976 +2.5 -7.95757679 +2.55 -7.95446234 +2.6 -7.95136647 +2.65 -7.94829869 +2.7 -7.94526924 +2.75 -7.94228728 +2.8 -7.93936013 +2.85 -7.93649376 +2.9 -7.93369163 +2.95 -7.93095611 +3.0 -7.92828610 +3.1 -7.92314082 +3.2 -7.91823909 +3.3 -7.91355911 +3.4 -7.90907808 +3.5 -7.90477749 +3.6 -7.90064310 +3.7 -7.89666723 +3.8 -7.89284656 +3.9 -7.88918369 +4.0 -7.88568171 +4.1 -7.88234857 +4.2 -7.87919189 +4.3 -7.87622091 +4.4 -7.87344485 +4.5 -7.87087345 +4.6 -7.86851414 +4.7 -7.86637430 +4.8 -7.86445861 +4.9 -7.86277139 +5.0 -7.86131255 +5.1 -7.86008003 +5.2 -7.85906867 +5.3 -7.85827116 +5.4 -7.85767838 +5.5 -7.85727715 +5.6 -7.85705280 +5.7 -7.85699195 +5.8 -7.85707457 +5.9 -7.85728367 +6.0 -7.85760394 +6.5 -7.86024672 +7.0 -7.86337924 +7.5 -7.86602200 +8.0 -7.86793145 +8.5 -7.86922187 +9.0 -7.87008857 +9.5 -7.87068732 +10.0 -7.87111855 +10.5 -7.87145181 +11.0 -7.87171842 +11.5 -7.87194183 +12.0 -7.87212930 diff --git a/LiH_cc-pvdz/pes_s0.e3.dat b/LiH_cc-pvdz/pes_s0.e3.dat new file mode 100644 index 0000000..63b9d5a --- /dev/null +++ b/LiH_cc-pvdz/pes_s0.e3.dat @@ -0,0 +1,12 @@ +6.5 -7.86024672 +7.0 -7.86337924 +7.5 -7.86602200 +8.0 -7.86793145 +8.5 -7.86922187 +9.0 -7.87008857 +9.5 -7.87068732 +10.0 -7.87111855 +10.5 -7.87145181 +11.0 -7.87171842 +11.5 -7.87194183 +12.0 -7.87212930 diff --git a/LiH_cc-pvdz/pes_s0.e4.dat b/LiH_cc-pvdz/pes_s0.e4.dat new file mode 100644 index 0000000..d20c249 --- /dev/null +++ b/LiH_cc-pvdz/pes_s0.e4.dat @@ -0,0 +1,89 @@ +0.7 -7.62988497 +0.75 -7.69864532 +0.8 -7.75576775 +0.85 -7.80316107 +0.9 -7.84239013 +0.95 -7.87475552 +1.0 -7.90134615 +1.05 -7.92308260 +1.1 -7.94074830 +1.15 -7.95501694 +1.2 -7.96647216 +1.25 -7.97558084 +1.3 -7.98071488 +1.35 -7.98767558 +1.4 -7.99201832 +1.45 -7.99510478 +1.5 -7.99718708 +1.55 -7.99842372 +1.6 -7.99894087 +1.65 -7.99884387 +1.7 -7.99822316 +1.75 -7.99715666 +1.8 -7.99571164 +1.85 -7.99394578 +1.9 -7.99190955 +1.95 -7.98964581 +2.0 -7.98719193 +2.05 -7.98458029 +2.1 -7.98183905 +2.15 -7.97899237 +2.2 -7.97606080 +2.25 -7.97306293 +2.3 -7.97001474 +2.35 -7.96693002 +2.4 -7.96382162 +2.45 -7.96070045 +2.5 -7.95757749 +2.55 -7.95446304 +2.6 -7.95136716 +2.65 -7.94829939 +2.7 -7.94526994 +2.75 -7.94228799 +2.8 -7.93936083 +2.85 -7.93649447 +2.9 -7.93369235 +2.95 -7.93095684 +3.0 -7.92828684 +3.1 -7.92314160 +3.2 -7.91823992 +3.3 -7.91356000 +3.4 -7.90907904 +3.5 -7.90477851 +3.6 -7.90064420 +3.7 -7.89666839 +3.8 -7.89284779 +3.9 -7.88918499 +4.0 -7.88568306 +4.1 -7.88234999 +4.2 -7.87919337 +4.3 -7.87622246 +4.4 -7.87344648 +4.5 -7.87087516 +4.6 -7.86851595 +4.7 -7.86637622 +4.8 -7.86446066 +4.9 -7.86277359 +5.0 -7.86131492 +5.1 -7.86008258 +5.2 -7.85907144 +5.3 -7.85827415 +5.4 -7.85768163 +5.5 -7.85728066 +5.6 -7.85705660 +5.7 -7.85699604 +5.8 -7.85707897 +5.9 -7.85728838 +6.0 -7.85760898 +6.5 -7.86025334 +7.0 -7.86338720 +7.5 -7.86603100 +8.0 -7.86794120 +8.5 -7.86923216 +9.0 -7.87009926 +9.5 -7.87069832 +10.0 -7.87112981 +10.5 -7.87146329 +11.0 -7.87173008 +11.5 -7.87195364 +12.0 -7.87214126 diff --git a/LiH_cc-pvdz/pes_s2.e2.dat b/LiH_cc-pvdz/pes_s2.e2.dat new file mode 100644 index 0000000..07195ed --- /dev/null +++ b/LiH_cc-pvdz/pes_s2.e2.dat @@ -0,0 +1,89 @@ +0.7 -7.65038259 +0.75 -7.71861435 +0.8 -7.77531046 +0.85 -7.82234089 +0.9 -7.86124070 +0.95 -7.89328411 +1.0 -7.91953824 +1.05 -7.94090853 +1.1 -7.95817606 +1.15 -7.97202609 +1.2 -7.98306123 +1.25 -7.99179997 +1.3 -7.99864838 +1.35 -8.00396454 +1.4 -8.00798677 +1.45 -8.01091157 +1.5 -8.01289895 +1.55 -8.01408386 +1.6 -8.01458307 +1.65 -8.01449822 +1.7 -8.01391807 +1.75 -8.01291988 +1.8 -8.01157087 +1.85 -8.00992947 +1.9 -8.00804647 +1.95 -8.00596598 +2.0 -8.00372634 +2.05 -8.00136088 +2.1 -7.99889860 +2.15 -7.99636470 +2.2 -7.99378117 +2.25 -7.99116713 +2.3 -7.98853929 +2.35 -7.98591219 +2.4 -7.98329861 +2.45 -7.98070970 +2.5 -7.97815524 +2.55 -7.97564384 +2.6 -7.97318302 +2.65 -7.97077949 +2.7 -7.96843911 +2.75 -7.96616704 +2.8 -7.96396781 +2.85 -7.96184541 +2.9 -7.95980324 +2.95 -7.95784414 +3.0 -7.95597051 +3.1 -7.95248637 +3.2 -7.94935927 +3.3 -7.94658894 +3.4 -7.94416660 +3.5 -7.94207528 +3.6 -7.94029092 +3.7 -7.93878463 +3.8 -7.93752451 +3.9 -7.93647832 +4.0 -7.93561488 +4.1 -7.93490562 +4.2 -7.93432491 +4.3 -7.93385074 +4.4 -7.93346413 +4.5 -7.93314928 +4.6 -7.93289308 +4.7 -7.93268464 +4.8 -7.93251509 +4.9 -7.93237712 +5.0 -7.93226485 +5.1 -7.93217345 +5.2 -7.93209901 +5.3 -7.93203840 +5.4 -7.93198896 +5.5 -7.93194863 +5.6 -7.93191577 +5.7 -7.93188891 +5.8 -7.93186697 +5.9 -7.93184901 +6.0 -7.93183432 +6.5 -7.93179190 +7.0 -7.93177534 +7.5 -7.93176843 +8.0 -7.93176541 +8.5 -7.93176406 +9.0 -7.93176348 +9.5 -7.93176328 +10.0 -7.93176324 +10.5 -7.93176326 +11.0 -7.93176333 +11.5 -7.93176343 +12.0 -7.93176353 diff --git a/LiH_cc-pvdz/pes_s2.e3.dat b/LiH_cc-pvdz/pes_s2.e3.dat new file mode 100644 index 0000000..32ea910 --- /dev/null +++ b/LiH_cc-pvdz/pes_s2.e3.dat @@ -0,0 +1,89 @@ +0.7 -7.65042737 +0.75 -7.71865160 +0.8 -7.77534184 +0.85 -7.82236761 +0.9 -7.86126361 +0.95 -7.89330382 +1.0 -7.91955521 +1.05 -7.94092311 +1.1 -7.95818850 +1.15 -7.97203661 +1.2 -7.98307004 +1.25 -7.99180723 +1.3 -7.99865488 +1.35 -8.00397009 +1.4 -8.00799166 +1.45 -8.01091604 +1.5 -8.01290316 +1.55 -8.01408790 +1.6 -8.01458702 +1.65 -8.01450213 +1.7 -8.01392197 +1.75 -8.01292379 +1.8 -8.01157480 +1.85 -8.00993345 +1.9 -8.00805050 +1.95 -8.00597007 +2.0 -8.00373052 +2.05 -8.00136515 +2.1 -7.99890299 +2.15 -7.99636922 +2.2 -7.99378584 +2.25 -7.99117197 +2.3 -7.98854431 +2.35 -7.98591743 +2.4 -7.98330408 +2.45 -7.98071543 +2.5 -7.97816126 +2.55 -7.97565016 +2.6 -7.97318969 +2.65 -7.97078651 +2.7 -7.96844652 +2.75 -7.96617488 +2.8 -7.96397612 +2.85 -7.96185423 +2.9 -7.95981263 +2.95 -7.95785415 +3.0 -7.95598121 +3.1 -7.95249864 +3.2 -7.94937335 +3.3 -7.94660503 +3.4 -7.94418482 +3.5 -7.94209569 +3.6 -7.94031349 +3.7 -7.93880928 +3.8 -7.93755112 +3.9 -7.93650672 +4.0 -7.93564491 +4.1 -7.93493708 +4.2 -7.93435765 +4.3 -7.93388458 +4.4 -7.93349892 +4.5 -7.93318489 +4.6 -7.93292937 +4.7 -7.93272151 +4.8 -7.93255242 +4.9 -7.93241484 +5.0 -7.93230288 +5.1 -7.93221173 +5.2 -7.93213748 +5.3 -7.93207698 +5.4 -7.93202764 +5.5 -7.93198738 +5.6 -7.93195453 +5.7 -7.93192768 +5.8 -7.93190572 +5.9 -7.93188774 +6.0 -7.93187299 +6.5 -7.93183026 +7.0 -7.93181341 +7.5 -7.93180630 +8.0 -7.93180315 +8.5 -7.93180174 +9.0 -7.93180115 +9.5 -7.93180095 +10.0 -7.93180092 +10.5 -7.93180098 +11.0 -7.93180109 +11.5 -7.93180123 +12.0 -7.93180139 diff --git a/LiH_cc-pvdz/pes_s2.e4.dat b/LiH_cc-pvdz/pes_s2.e4.dat new file mode 100644 index 0000000..b30aee0 --- /dev/null +++ b/LiH_cc-pvdz/pes_s2.e4.dat @@ -0,0 +1,89 @@ +0.7 -7.65058586 +0.75 -7.71879755 +0.8 -7.77547754 +0.85 -7.82249402 +0.9 -7.86138074 +0.95 -7.89341096 +1.0 -7.91965113 +1.05 -7.94100638 +1.1 -7.95825796 +1.15 -7.97209187 +1.2 -7.98311183 +1.25 -7.99183737 +1.3 -7.99867490 +1.35 -8.00398411 +1.4 -8.00800132 +1.45 -8.01092292 +1.5 -8.01290833 +1.55 -8.01409204 +1.6 -8.01459055 +1.65 -8.01450529 +1.7 -8.01392490 +1.75 -8.01292660 +1.8 -8.01157755 +1.85 -8.00993617 +1.9 -8.00805322 +1.95 -8.00597282 +2.0 -8.00373329 +2.05 -8.00136797 +2.1 -7.99890586 +2.15 -7.99637216 +2.2 -7.99378884 +2.25 -7.99117506 +2.3 -7.98854749 +2.35 -7.98592070 +2.4 -7.98330746 +2.45 -7.98071893 +2.5 -7.97816489 +2.55 -7.97565394 +2.6 -7.97319362 +2.65 -7.97079061 +2.7 -7.96845081 +2.75 -7.96617936 +2.8 -7.96398083 +2.85 -7.96185918 +2.9 -7.95981783 +2.95 -7.95785964 +3.0 -7.95598699 +3.1 -7.95250506 +3.2 -7.94938045 +3.3 -7.94661286 +3.4 -7.94419340 +3.5 -7.94210504 +3.6 -7.94032361 +3.7 -7.93882015 +3.8 -7.93756271 +3.9 -7.93651900 +4.0 -7.93565784 +4.1 -7.93495063 +4.2 -7.93437178 +4.3 -7.93389925 +4.4 -7.93351409 +4.5 -7.93320053 +4.6 -7.93294545 +4.7 -7.93273799 +4.8 -7.93256929 +4.9 -7.93243205 +5.0 -7.93232042 +5.1 -7.93222957 +5.2 -7.93215560 +5.3 -7.93209537 +5.4 -7.93204627 +5.5 -7.93200624 +5.6 -7.93197359 +5.7 -7.93194694 +5.8 -7.93192516 +5.9 -7.93190735 +6.0 -7.93189276 +6.5 -7.93185067 +7.0 -7.93183426 +7.5 -7.93182747 +8.0 -7.93182455 +8.5 -7.93182332 +9.0 -7.93182287 +9.5 -7.93182278 +10.0 -7.93182286 +10.5 -7.93182301 +11.0 -7.93182320 +11.5 -7.93182342 +12.0 -7.93182365 diff --git a/LiH_cc-pvdz/pes_s4.e2.dat b/LiH_cc-pvdz/pes_s4.e2.dat new file mode 100644 index 0000000..9498757 --- /dev/null +++ b/LiH_cc-pvdz/pes_s4.e2.dat @@ -0,0 +1,89 @@ +0.7 -7.65315771 +0.75 -7.72115671 +0.8 -7.77760216 +0.85 -7.82437794 +0.9 -7.86302833 +0.95 -7.89483292 +1.0 -7.92086246 +1.05 -7.94202470 +1.1 -7.95910305 +1.15 -7.97278503 +1.2 -7.98367486 +1.25 -7.99229015 +1.3 -7.99905326 +1.35 -8.00429213 +1.4 -8.00825577 +1.45 -8.01113690 +1.5 -8.01309168 +1.55 -8.01425218 +1.6 -8.01473289 +1.65 -8.01463384 +1.7 -8.01404255 +1.75 -8.01303544 +1.8 -8.01167912 +1.85 -8.01003161 +1.9 -8.00814338 +1.95 -8.00605834 +2.0 -8.00381469 +2.05 -8.00144566 +2.1 -7.99898015 +2.15 -7.99644333 +2.2 -7.99385713 +2.25 -7.99124066 +2.3 -7.98861057 +2.35 -7.98598144 +2.4 -7.98336601 +2.45 -7.98077543 +2.5 -7.97821949 +2.55 -7.97570678 +2.6 -7.97324487 +2.65 -7.97084040 +2.7 -7.96849926 +2.75 -7.96622658 +2.8 -7.96402689 +2.85 -7.96190412 +2.9 -7.95986165 +2.95 -7.95790236 +3.0 -7.95602860 +3.1 -7.95254449 +3.2 -7.94941781 +3.3 -7.94664839 +3.4 -7.94422735 +3.5 -7.94213758 +3.6 -7.94035492 +3.7 -7.93885029 +3.8 -7.93759174 +3.9 -7.93654690 +4.0 -7.93568460 +4.1 -7.93497620 +4.2 -7.93439615 +4.3 -7.93392236 +4.4 -7.93353598 +4.5 -7.93322120 +4.6 -7.93296491 +4.7 -7.93275626 +4.8 -7.93258640 +4.9 -7.93244807 +5.0 -7.93233539 +5.1 -7.93224354 +5.2 -7.93216864 +5.3 -7.93210754 +5.4 -7.93205763 +5.5 -7.93201685 +5.6 -7.93198351 +5.7 -7.93195621 +5.8 -7.93193383 +5.9 -7.93191546 +6.0 -7.93190036 +6.5 -7.93185628 +7.0 -7.93183850 +7.5 -7.93183069 +8.0 -7.93182699 +8.5 -7.93182512 +9.0 -7.93182411 +9.5 -7.93182353 +10.0 -7.93182315 +10.5 -7.93182287 +11.0 -7.93182264 +11.5 -7.93182245 +12.0 -7.93182228 diff --git a/LiH_cc-pvdz/pes_s4.e3.dat b/LiH_cc-pvdz/pes_s4.e3.dat new file mode 100644 index 0000000..e0cf94c --- /dev/null +++ b/LiH_cc-pvdz/pes_s4.e3.dat @@ -0,0 +1,89 @@ +0.7 -7.65328457 +0.75 -7.72126544 +0.8 -7.77769595 +0.85 -7.82445902 +0.9 -7.86309843 +0.95 -7.89489340 +1.0 -7.92091443 +1.05 -7.94206909 +1.1 -7.95914069 +1.15 -7.97281669 +1.2 -7.98370133 +1.25 -7.99231226 +1.3 -7.99907185 +1.35 -8.00430805 +1.4 -8.00826975 +1.45 -8.01114953 +1.5 -8.01310340 +1.55 -8.01426332 +1.6 -8.01474364 +1.65 -8.01464435 +1.7 -8.01405292 +1.75 -8.01304574 +1.8 -8.01168941 +1.85 -8.01004192 +1.9 -8.00815375 +1.95 -8.00606881 +2.0 -8.00382528 +2.05 -8.00145641 +2.1 -7.99899108 +2.15 -7.99645449 +2.2 -7.99386854 +2.25 -7.99125236 +2.3 -7.98862261 +2.35 -7.98599386 +2.4 -7.98337885 +2.45 -7.98078874 +2.5 -7.97823332 +2.55 -7.97572118 +2.6 -7.97325991 +2.65 -7.97085614 +2.7 -7.96851576 +2.75 -7.96624392 +2.8 -7.96404514 +2.85 -7.96192336 +2.9 -7.95988197 +2.95 -7.95792383 +3.0 -7.95605130 +3.1 -7.95256991 +3.2 -7.94944625 +3.3 -7.94668009 +3.4 -7.94426249 +3.5 -7.94217622 +3.6 -7.94039705 +3.7 -7.93889576 +3.8 -7.93764037 +3.9 -7.93659843 +4.0 -7.93573875 +4.1 -7.93503268 +4.2 -7.93445469 +4.3 -7.93398269 +4.4 -7.93359786 +4.5 -7.93328440 +4.6 -7.93302922 +4.7 -7.93282153 +4.8 -7.93265246 +4.9 -7.93251481 +5.0 -7.93240268 +5.1 -7.93231129 +5.2 -7.93223678 +5.3 -7.93217597 +5.4 -7.93212632 +5.5 -7.93208574 +5.6 -7.93205254 +5.7 -7.93202536 +5.8 -7.93200308 +5.9 -7.93198478 +6.0 -7.93196974 +6.5 -7.93192575 +7.0 -7.93190797 +7.5 -7.93190019 +8.0 -7.93189655 +8.5 -7.93189478 +9.0 -7.93189389 +9.5 -7.93189342 +10.0 -7.93189315 +10.5 -7.93189297 +11.0 -7.93189284 +11.5 -7.93189274 +12.0 -7.93189265 diff --git a/LiH_cc-pvdz/pes_s4.e4.dat b/LiH_cc-pvdz/pes_s4.e4.dat new file mode 100644 index 0000000..e7c3baf --- /dev/null +++ b/LiH_cc-pvdz/pes_s4.e4.dat @@ -0,0 +1,89 @@ +0.7 -7.65350356 +0.75 -7.72146640 +0.8 -7.77788238 +0.85 -7.82463256 +0.9 -7.86325930 +0.95 -7.89504074 +1.0 -7.92104657 +1.05 -7.94218402 +1.1 -7.95923672 +1.15 -7.97289318 +1.2 -7.98375921 +1.25 -7.99235399 +1.3 -7.99910085 +1.35 -8.00432783 +1.4 -8.00828333 +1.45 -8.01115915 +1.5 -8.01311056 +1.55 -8.01426896 +1.6 -8.01474836 +1.65 -8.01464851 +1.7 -8.01405674 +1.75 -8.01304935 +1.8 -8.01169291 +1.85 -8.01004537 +1.9 -8.00815718 +1.95 -8.00607225 +2.0 -8.00382876 +2.05 -8.00145992 +2.1 -7.99899466 +2.15 -7.99645814 +2.2 -7.99387227 +2.25 -7.99125618 +2.3 -7.98862654 +2.35 -7.98599791 +2.4 -7.98338303 +2.45 -7.98079306 +2.5 -7.97823780 +2.55 -7.97572584 +2.6 -7.97326475 +2.65 -7.97086119 +2.7 -7.96852102 +2.75 -7.96624942 +2.8 -7.96405089 +2.85 -7.96192938 +2.9 -7.95988827 +2.95 -7.95793043 +3.0 -7.95605822 +3.1 -7.95257752 +3.2 -7.94945459 +3.3 -7.94668923 +3.4 -7.94427246 +3.5 -7.94218703 +3.6 -7.94040870 +3.7 -7.93890823 +3.8 -7.93765363 +3.9 -7.93661245 +4.0 -7.93575349 +4.1 -7.93504807 +4.2 -7.93447071 +4.3 -7.93399928 +4.4 -7.93361497 +4.5 -7.93330200 +4.6 -7.93304726 +4.7 -7.93283997 +4.8 -7.93267127 +4.9 -7.93253395 +5.0 -7.93242212 +5.1 -7.93233102 +5.2 -7.93225675 +5.3 -7.93219617 +5.4 -7.93214673 +5.5 -7.93210634 +5.6 -7.93207332 +5.7 -7.93204630 +5.8 -7.93202416 +5.9 -7.93200600 +6.0 -7.93199108 +6.5 -7.93194757 +7.0 -7.93193013 +7.5 -7.93192259 +8.0 -7.93191913 +8.5 -7.93191751 +9.0 -7.93191674 +9.5 -7.93191638 +10.0 -7.93191620 +10.5 -7.93191611 +11.0 -7.93191606 +11.5 -7.93191602 +12.0 -7.93191600 diff --git a/LiH_cc-pvdz/pes_s6.e3.dat b/LiH_cc-pvdz/pes_s6.e3.dat new file mode 100644 index 0000000..e0cf94c --- /dev/null +++ b/LiH_cc-pvdz/pes_s6.e3.dat @@ -0,0 +1,89 @@ +0.7 -7.65328457 +0.75 -7.72126544 +0.8 -7.77769595 +0.85 -7.82445902 +0.9 -7.86309843 +0.95 -7.89489340 +1.0 -7.92091443 +1.05 -7.94206909 +1.1 -7.95914069 +1.15 -7.97281669 +1.2 -7.98370133 +1.25 -7.99231226 +1.3 -7.99907185 +1.35 -8.00430805 +1.4 -8.00826975 +1.45 -8.01114953 +1.5 -8.01310340 +1.55 -8.01426332 +1.6 -8.01474364 +1.65 -8.01464435 +1.7 -8.01405292 +1.75 -8.01304574 +1.8 -8.01168941 +1.85 -8.01004192 +1.9 -8.00815375 +1.95 -8.00606881 +2.0 -8.00382528 +2.05 -8.00145641 +2.1 -7.99899108 +2.15 -7.99645449 +2.2 -7.99386854 +2.25 -7.99125236 +2.3 -7.98862261 +2.35 -7.98599386 +2.4 -7.98337885 +2.45 -7.98078874 +2.5 -7.97823332 +2.55 -7.97572118 +2.6 -7.97325991 +2.65 -7.97085614 +2.7 -7.96851576 +2.75 -7.96624392 +2.8 -7.96404514 +2.85 -7.96192336 +2.9 -7.95988197 +2.95 -7.95792383 +3.0 -7.95605130 +3.1 -7.95256991 +3.2 -7.94944625 +3.3 -7.94668009 +3.4 -7.94426249 +3.5 -7.94217622 +3.6 -7.94039705 +3.7 -7.93889576 +3.8 -7.93764037 +3.9 -7.93659843 +4.0 -7.93573875 +4.1 -7.93503268 +4.2 -7.93445469 +4.3 -7.93398269 +4.4 -7.93359786 +4.5 -7.93328440 +4.6 -7.93302922 +4.7 -7.93282153 +4.8 -7.93265246 +4.9 -7.93251481 +5.0 -7.93240268 +5.1 -7.93231129 +5.2 -7.93223678 +5.3 -7.93217597 +5.4 -7.93212632 +5.5 -7.93208574 +5.6 -7.93205254 +5.7 -7.93202536 +5.8 -7.93200308 +5.9 -7.93198478 +6.0 -7.93196974 +6.5 -7.93192575 +7.0 -7.93190797 +7.5 -7.93190019 +8.0 -7.93189655 +8.5 -7.93189478 +9.0 -7.93189389 +9.5 -7.93189342 +10.0 -7.93189315 +10.5 -7.93189297 +11.0 -7.93189284 +11.5 -7.93189274 +12.0 -7.93189265 diff --git a/LiH_cc-pvdz/pes_s6.e4.dat b/LiH_cc-pvdz/pes_s6.e4.dat new file mode 100644 index 0000000..e7c3baf --- /dev/null +++ b/LiH_cc-pvdz/pes_s6.e4.dat @@ -0,0 +1,89 @@ +0.7 -7.65350356 +0.75 -7.72146640 +0.8 -7.77788238 +0.85 -7.82463256 +0.9 -7.86325930 +0.95 -7.89504074 +1.0 -7.92104657 +1.05 -7.94218402 +1.1 -7.95923672 +1.15 -7.97289318 +1.2 -7.98375921 +1.25 -7.99235399 +1.3 -7.99910085 +1.35 -8.00432783 +1.4 -8.00828333 +1.45 -8.01115915 +1.5 -8.01311056 +1.55 -8.01426896 +1.6 -8.01474836 +1.65 -8.01464851 +1.7 -8.01405674 +1.75 -8.01304935 +1.8 -8.01169291 +1.85 -8.01004537 +1.9 -8.00815718 +1.95 -8.00607225 +2.0 -8.00382876 +2.05 -8.00145992 +2.1 -7.99899466 +2.15 -7.99645814 +2.2 -7.99387227 +2.25 -7.99125618 +2.3 -7.98862654 +2.35 -7.98599791 +2.4 -7.98338303 +2.45 -7.98079306 +2.5 -7.97823780 +2.55 -7.97572584 +2.6 -7.97326475 +2.65 -7.97086119 +2.7 -7.96852102 +2.75 -7.96624942 +2.8 -7.96405089 +2.85 -7.96192938 +2.9 -7.95988827 +2.95 -7.95793043 +3.0 -7.95605822 +3.1 -7.95257752 +3.2 -7.94945459 +3.3 -7.94668923 +3.4 -7.94427246 +3.5 -7.94218703 +3.6 -7.94040870 +3.7 -7.93890823 +3.8 -7.93765363 +3.9 -7.93661245 +4.0 -7.93575349 +4.1 -7.93504807 +4.2 -7.93447071 +4.3 -7.93399928 +4.4 -7.93361497 +4.5 -7.93330200 +4.6 -7.93304726 +4.7 -7.93283997 +4.8 -7.93267127 +4.9 -7.93253395 +5.0 -7.93242212 +5.1 -7.93233102 +5.2 -7.93225675 +5.3 -7.93219617 +5.4 -7.93214673 +5.5 -7.93210634 +5.6 -7.93207332 +5.7 -7.93204630 +5.8 -7.93202416 +5.9 -7.93200600 +6.0 -7.93199108 +6.5 -7.93194757 +7.0 -7.93193013 +7.5 -7.93192259 +8.0 -7.93191913 +8.5 -7.93191751 +9.0 -7.93191674 +9.5 -7.93191638 +10.0 -7.93191620 +10.5 -7.93191611 +11.0 -7.93191606 +11.5 -7.93191602 +12.0 -7.93191600 diff --git a/LiH_cc-pvdz/pes_s8.e4.dat b/LiH_cc-pvdz/pes_s8.e4.dat new file mode 100644 index 0000000..e7c3baf --- /dev/null +++ b/LiH_cc-pvdz/pes_s8.e4.dat @@ -0,0 +1,89 @@ +0.7 -7.65350356 +0.75 -7.72146640 +0.8 -7.77788238 +0.85 -7.82463256 +0.9 -7.86325930 +0.95 -7.89504074 +1.0 -7.92104657 +1.05 -7.94218402 +1.1 -7.95923672 +1.15 -7.97289318 +1.2 -7.98375921 +1.25 -7.99235399 +1.3 -7.99910085 +1.35 -8.00432783 +1.4 -8.00828333 +1.45 -8.01115915 +1.5 -8.01311056 +1.55 -8.01426896 +1.6 -8.01474836 +1.65 -8.01464851 +1.7 -8.01405674 +1.75 -8.01304935 +1.8 -8.01169291 +1.85 -8.01004537 +1.9 -8.00815718 +1.95 -8.00607225 +2.0 -8.00382876 +2.05 -8.00145992 +2.1 -7.99899466 +2.15 -7.99645814 +2.2 -7.99387227 +2.25 -7.99125618 +2.3 -7.98862654 +2.35 -7.98599791 +2.4 -7.98338303 +2.45 -7.98079306 +2.5 -7.97823780 +2.55 -7.97572584 +2.6 -7.97326475 +2.65 -7.97086119 +2.7 -7.96852102 +2.75 -7.96624942 +2.8 -7.96405089 +2.85 -7.96192938 +2.9 -7.95988827 +2.95 -7.95793043 +3.0 -7.95605822 +3.1 -7.95257752 +3.2 -7.94945459 +3.3 -7.94668923 +3.4 -7.94427246 +3.5 -7.94218703 +3.6 -7.94040870 +3.7 -7.93890823 +3.8 -7.93765363 +3.9 -7.93661245 +4.0 -7.93575349 +4.1 -7.93504807 +4.2 -7.93447071 +4.3 -7.93399928 +4.4 -7.93361497 +4.5 -7.93330200 +4.6 -7.93304726 +4.7 -7.93283997 +4.8 -7.93267127 +4.9 -7.93253395 +5.0 -7.93242212 +5.1 -7.93233102 +5.2 -7.93225675 +5.3 -7.93219617 +5.4 -7.93214673 +5.5 -7.93210634 +5.6 -7.93207332 +5.7 -7.93204630 +5.8 -7.93202416 +5.9 -7.93200600 +6.0 -7.93199108 +6.5 -7.93194757 +7.0 -7.93193013 +7.5 -7.93192259 +8.0 -7.93191913 +8.5 -7.93191751 +9.0 -7.93191674 +9.5 -7.93191638 +10.0 -7.93191620 +10.5 -7.93191611 +11.0 -7.93191606 +11.5 -7.93191602 +12.0 -7.93191600 diff --git a/LiH_cc-pvdz/plot_error.gnu b/LiH_cc-pvdz/plot_error.gnu new file mode 100644 index 0000000..15b05f1 --- /dev/null +++ b/LiH_cc-pvdz/plot_error.gnu @@ -0,0 +1,41 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_error.png' + +#set xrange[0.5:12.0] +#set yrange[0.0:0.16] +# ZOOM: +set xrange[0.5:12.0] +set yrange[0.0:0.00018] + +set style line 1 dt 1 lw 1 linecolor rgb "gray" +set style line 2 dt 1 lw 1 linecolor rgb "red" +set style line 3 dt 1 lw 1 linecolor rgb "green" +set style line 4 dt 1 lw 1 linecolor rgb "blue" +set style line 5 dt 2 lw 1 linecolor rgb "blue" +set style line 6 dt 1 lw 1 linecolor rgb "orange" + +set xlabel 'Distance (angstrom)' +set ylabel 'Energy error (Hartree)' + +plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \ + '< paste pes_fci.dat pes_s0.e2.dat' using 1:($4-$2) w l ls 1 notitle, \ + '< paste pes_fci.dat pes_s2.e2.dat' using 1:($4-$2) w l ls 1 notitle, \ + '< paste pes_fci.dat pes_s2.e3.dat' using 1:($4-$2) w l ls 1 notitle, \ + '< paste pes_fci.dat pes_s4.e3.dat' using 1:($4-$2) w l ls 1 notitle, \ + '< paste pes_fci.dat pes_s0.e4.dat' using 1:($4-$2) w l ls 1 notitle, \ + '< paste pes_fci.dat pes_s2.e4.dat' using 1:($4-$2) w l ls 1 notitle, \ + '< paste pes_fci.dat pes_s4.e4.dat' using 1:($4-$2) w l ls 1 notitle, \ + '< paste pes_fci.dat pes_s4.e2.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_s6.e3.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_s8.e4.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_CIo1.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo3.dat' using 1:($4-$2) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_pccd.dat' using 1:($4-$2) w l ls 6 notitle, \ + '< paste pes_fci.dat pes_fci.dat' using 1:($4-$2) w l ls 2 notitle + +pause -1 diff --git a/LiH_cc-pvdz/plot_pes.gnu b/LiH_cc-pvdz/plot_pes.gnu new file mode 100644 index 0000000..155b97f --- /dev/null +++ b/LiH_cc-pvdz/plot_pes.gnu @@ -0,0 +1,40 @@ +#!/bin/gnuplot + +set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +set output 'plot_pes.png' + +set xrange[0.5:12.0] +set yrange[-8.05:-7.85] +# ZOOM: +#set xrange[2.0:12.0] +#set yrange[-100.05:-99.94] + +set style line 1 dt 1 lw 1 linecolor rgb "gray" +set style line 2 dt 1 lw 1 linecolor rgb "red" +set style line 3 dt 1 lw 1 linecolor rgb "green" +set style line 4 dt 1 lw 1 linecolor rgb "blue" +set style line 5 dt 2 lw 1 linecolor rgb "blue" +set style line 6 dt 1 lw 1 linecolor rgb "orange" + +set xlabel 'Distance (angstrom)' +set ylabel 'Energy (Hartree)' + +plot 'pes_rhf.dat' w l ls 1 notitle, \ + 'pes_s0.e2.dat' w l ls 1 notitle, \ + 'pes_s2.e2.dat' w l ls 1 notitle, \ + 'pes_s2.e3.dat' w l ls 1 notitle, \ + 'pes_s4.e3.dat' w l ls 1 notitle, \ + 'pes_s0.e4.dat' w l ls 1 notitle, \ + 'pes_s2.e4.dat' w l ls 1 notitle, \ + 'pes_s4.e4.dat' w l ls 1 notitle, \ + 'pes_s4.e2.dat' w l ls 3 notitle, \ + 'pes_s6.e3.dat' w l ls 3 notitle, \ + 'pes_s8.e4.dat' w l ls 3 notitle, \ + 'pes_CIo1.dat' w l ls 5 notitle, \ + 'pes_CIo1.5.dat' w l ls 5 notitle, \ + 'pes_CIo2.dat' w l ls 4 notitle, \ + 'pes_CIo2.5.dat' w l ls 5 notitle, \ + 'pes_CIo3.dat' w l ls 4 notitle, \ + 'pes_fci.dat' w l ls 2 notitle + +#pause -1 diff --git a/N2_cc-pvdz/pes_CIo1.5.dat b/N2_cc-pvdz/pes_CIo1.5.dat new file mode 100644 index 0000000..b1e4aa2 --- /dev/null +++ b/N2_cc-pvdz/pes_CIo1.5.dat @@ -0,0 +1,39 @@ +0.7 -107.68497983 +0.75 -108.15483341 +0.8 -108.48646758 +0.85 -108.71616090 +0.9 -108.87054455 +0.95 -108.96938140 +1.0 -109.02747880 +1.05 -109.05596843 +1.1 -109.06318565 +1.15 -109.05535479 +1.2 -109.03717450 +1.3 -108.98333731 +1.4 -108.92089612 +1.5 -108.85954086 +1.6 -108.80209448 +1.7 -108.74995888 +1.8 -108.70337064 +1.9 -108.66192747 +2.0 -108.62505977 +2.1 -108.59217829 +2.2 -108.56272255 +2.3 -108.53667843 +2.4 -108.51408038 +2.5 -108.49339259 +2.6 -108.47470643 +2.7 -108.45792346 +2.8 -108.44285820 +2.9 -108.42933334 +3.0 -108.41718903 +3.1 -108.40628303 +3.2 -108.39648773 +3.3 -108.38769064 +3.4 -108.37978909 +3.5 -108.37268870 +3.6 -108.36630050 +3.7 -108.36053851 +3.8 -108.35532476 +3.9 -108.35060214 +4.0 -108.34633915 diff --git a/N2_cc-pvdz/pes_CIo1.dat b/N2_cc-pvdz/pes_CIo1.dat new file mode 100644 index 0000000..cb5013b --- /dev/null +++ b/N2_cc-pvdz/pes_CIo1.dat @@ -0,0 +1,39 @@ +0.7 -107.65821562 +0.75 -108.12693402 +0.8 -108.45767380 +0.85 -108.68672795 +0.9 -108.84071946 +0.95 -108.93938594 +1.0 -108.99748432 +1.05 -109.02607829 +1.1 -109.03343795 +1.15 -109.02573220 +1.2 -109.00760606 +1.3 -108.95368768 +1.4 -108.89151657 +1.5 -108.83032209 +1.6 -108.77379559 +1.7 -108.72326652 +1.8 -108.67848814 +1.9 -108.63874450 +2.0 -108.60333935 +2.1 -108.57171207 +2.2 -108.54342685 +2.3 -108.51805100 +2.4 -108.49502278 +2.5 -108.47436441 +2.6 -108.45581981 +2.7 -108.43913930 +2.8 -108.42412155 +2.9 -108.41060212 +3.0 -108.39842339 +3.1 -108.38745042 +3.2 -108.37756444 +3.3 -108.36865822 +3.4 -108.36063877 +3.5 -108.35342052 +3.6 -108.34693080 +3.7 -108.34110381 +3.8 -108.33587430 +3.9 -108.33118585 +4.0 -108.32697809 diff --git a/N2_cc-pvdz/pes_CIo2.5.dat b/N2_cc-pvdz/pes_CIo2.5.dat new file mode 100644 index 0000000..3f80865 --- /dev/null +++ b/N2_cc-pvdz/pes_CIo2.5.dat @@ -0,0 +1,39 @@ +0.7 -107.83625301 +0.75 -108.31168523 +0.8 -108.64869532 +0.85 -108.88358726 +0.9 -109.04301474 +0.95 -109.14673680 +1.0 -109.20952711 +1.05 -109.24248487 +1.1 -109.25395180 +1.15 -109.25018004 +1.2 -109.23584201 +1.3 -109.18854232 +1.4 -109.13053672 +1.5 -109.07175550 +1.6 -109.01694264 +1.7 -108.96821741 +1.8 -108.92617594 +1.9 -108.89054259 +2.0 -108.86058682 +2.1 -108.83538598 +2.2 -108.81401108 +2.3 -108.79596419 +2.4 -108.78091985 +2.5 -108.76764260 +2.6 -108.75601389 +2.7 -108.74585950 +2.8 -108.73698349 +2.9 -108.72921785 +3.0 -108.72241876 +3.1 -108.71646255 +3.2 -108.71124048 +3.3 -108.70665896 +3.4 -108.70263557 +3.5 -108.69909574 +3.6 -108.69597257 +3.7 -108.69320400 +3.8 -108.69073643 +3.9 -108.68853155 +4.0 -108.68657244 diff --git a/N2_cc-pvdz/pes_CIo2.dat b/N2_cc-pvdz/pes_CIo2.dat new file mode 100644 index 0000000..6dd41ab --- /dev/null +++ b/N2_cc-pvdz/pes_CIo2.dat @@ -0,0 +1,39 @@ +0.7 -107.83338804 +0.75 -108.30839893 +0.8 -108.64492707 +0.85 -108.87927500 +0.9 -109.03809674 +0.95 -109.14115256 +1.0 -109.20321901 +1.05 -109.23539396 +1.1 -109.24601514 +1.15 -109.24132462 +1.2 -109.22598178 +1.3 -109.17638622 +1.4 -109.11576363 +1.5 -109.05402802 +1.6 -108.99613610 +1.7 -108.94433052 +1.8 -108.89929288 +1.9 -108.86085195 +2.0 -108.82838623 +2.1 -108.80107120 +2.2 -108.77805350 +2.3 -108.75858701 +2.4 -108.74190010 +2.5 -108.72749125 +2.6 -108.71501789 +2.7 -108.70416842 +2.8 -108.69469340 +2.9 -108.68639935 +3.0 -108.67911866 +3.1 -108.67271439 +3.2 -108.66707135 +3.3 -108.66209062 +3.4 -108.65769082 +3.5 -108.65379891 +3.6 -108.65035555 +3.7 -108.64730856 +3.8 -108.64460897 +3.9 -108.64221921 +4.0 -108.64010622 diff --git a/N2_cc-pvdz/pes_CIo3.5.dat b/N2_cc-pvdz/pes_CIo3.5.dat new file mode 100644 index 0000000..7bb9c7c --- /dev/null +++ b/N2_cc-pvdz/pes_CIo3.5.dat @@ -0,0 +1,39 @@ +0.7 -107.84394063 +0.75 -108.32027698 +0.8 -108.65829653 +0.85 -108.89431320 +0.9 -109.05499682 +0.95 -109.16012632 +1.0 -109.22449867 +1.05 -109.25923471 +1.1 -109.27269294 +1.15 -109.27114113 +1.2 -109.25926695 +1.3 -109.21768014 +1.4 -109.16642030 +1.5 -109.11530348 +1.6 -109.06908223 +1.7 -109.02987510 +1.8 -108.99825537 +1.9 -108.97380789 +2.0 -108.95548418 +2.1 -108.94194836 +2.2 -108.93189566 +2.3 -108.92447242 +2.4 -108.91909785 +2.5 -108.91473083 +2.6 -108.91119451 +2.7 -108.90832767 +2.8 -108.90598576 +2.9 -108.90406132 +3.0 -108.90247172 +3.1 -108.90115252 +3.2 -108.90005134 +3.3 -108.89912789 +3.4 -108.89834925 +3.5 -108.89768714 +3.6 -108.89711791 +3.7 -108.89662001 +3.8 -108.89617630 +3.9 -108.89577744 +4.0 -108.89542724 diff --git a/N2_cc-pvdz/pes_CIo3.dat b/N2_cc-pvdz/pes_CIo3.dat new file mode 100644 index 0000000..989b395 --- /dev/null +++ b/N2_cc-pvdz/pes_CIo3.dat @@ -0,0 +1,39 @@ +0.7 -107.84092897 +0.75 -108.31692693 +0.8 -108.65460010 +0.85 -108.89026591 +0.9 -109.05059496 +0.95 -109.15536576 +1.0 -109.21937155 +1.05 -109.25372498 +1.1 -109.26677076 +1.15 -109.26475688 +1.2 -109.25235219 +1.3 -109.20948188 +1.4 -109.15674389 +1.5 -109.10394090 +1.6 -109.05574972 +1.7 -109.01424958 +1.8 -108.97999744 +1.9 -108.95265451 +2.0 -108.93134721 +2.1 -108.91495319 +2.2 -108.90234854 +2.3 -108.89268028 +2.4 -108.88517374 +2.5 -108.87908815 +2.6 -108.87431085 +2.7 -108.87011893 +2.8 -108.86679187 +2.9 -108.86402822 +3.0 -108.86171363 +3.1 -108.85976064 +3.2 -108.85810072 +3.3 -108.85667928 +3.4 -108.85545596 +3.5 -108.85439459 +3.6 -108.85346842 +3.7 -108.85265418 +3.8 -108.85193130 +3.9 -108.85128840 +4.0 -108.85072442 diff --git a/N2_cc-pvdz/pes_CIo4.5.dat b/N2_cc-pvdz/pes_CIo4.5.dat new file mode 100644 index 0000000..fb84f0f --- /dev/null +++ b/N2_cc-pvdz/pes_CIo4.5.dat @@ -0,0 +1,39 @@ +0.7 -107.84577588 +0.75 -108.32233385 +0.8 -108.66060595 +0.85 -108.89688472 +0.9 -109.05787863 +0.95 -109.16331711 +1.0 -109.22804389 +1.05 -109.26317305 +1.1 -109.27705354 +1.15 -109.26387033 +1.2 -109.26466345 +1.3 -109.22430918 +1.4 -109.17436709 +1.5 -109.12469608 +1.6 -109.08028513 +1.7 -109.04343728 +1.8 -109.01485088 +1.9 -108.99409546 +2.0 -108.97996858 +2.1 -108.97072862 +2.2 -108.96485568 +2.3 -108.96110234 +2.4 -108.95868099 +2.5 -108.95700471 +2.6 -108.95578042 +2.7 -108.95489035 +2.8 -108.95421044 +2.9 -108.95580904 +3.0 -108.95326718 +3.1 -108.95290814 +3.2 -108.95262190 +3.3 -108.95238517 +3.4 -108.95218160 +3.5 -108.95199366 +3.6 -108.95185292 +3.7 -108.95173224 +3.8 -108.95160181 +3.9 -108.95152350 +4.0 -108.95143865 diff --git a/N2_cc-pvdz/pes_CIo4.dat b/N2_cc-pvdz/pes_CIo4.dat new file mode 100644 index 0000000..b75d469 --- /dev/null +++ b/N2_cc-pvdz/pes_CIo4.dat @@ -0,0 +1,39 @@ +0.7 -107.84566217 +0.75 -108.32219576 +0.8 -108.66042625 +0.85 -108.89667356 +0.9 -109.05760833 +0.95 -109.16300522 +1.0 -109.22767226 +1.05 -109.26271278 +1.1 -109.27651256 +1.15 -109.27534010 +1.2 -109.26389979 +1.3 -109.22324705 +1.4 -109.17296311 +1.5 -109.12291114 +1.6 -109.07805712 +1.7 -109.04066410 +1.8 -109.01141514 +1.9 -108.98989747 +2.0 -108.97486356 +2.1 -108.96470194 +2.2 -108.95787105 +2.3 -108.95332070 +2.4 -108.95029652 +2.5 -108.94799636 +2.6 -108.94622942 +2.7 -108.94485414 +2.8 -108.94376094 +2.9 -108.94288069 +3.0 -108.94216080 +3.1 -108.94156565 +3.2 -108.94106839 +3.3 -108.94064813 +3.4 -108.94028948 +3.5 -108.93997900 +3.6 -108.93970416 +3.7 -108.93945615 +3.8 -108.93921650 +3.9 -108.93899383 +4.0 -108.93901918 diff --git a/N2_cc-pvdz/pes_CIo5.dat b/N2_cc-pvdz/pes_CIo5.dat new file mode 100644 index 0000000..3f3ff05 --- /dev/null +++ b/N2_cc-pvdz/pes_CIo5.dat @@ -0,0 +1,39 @@ +0.7 -107.84581868 +0.75 -108.32239007 +0.8 -108.66066479 +0.85 -108.89695580 +0.9 -109.05794689 +0.95 -109.16342543 +1.0 -109.22815923 +1.05 -109.26330906 +1.1 -109.27721575 +1.15 -109.27617875 +1.2 -109.26490402 +1.3 -109.22463625 +1.4 -109.17478192 +1.5 -109.12523154 +1.6 -109.08094493 +1.7 -109.04423338 +1.8 -109.01593990 +1.9 -108.99553854 +2.0 -108.98174177 +2.1 -108.97293605 +2.2 -108.96748206 +2.3 -108.96408385 +2.4 -108.96196058 +2.5 -108.96057416 +2.6 -108.95961317 +2.7 -108.95891085 +2.8 -108.95851973 +2.9 -108.95805800 +3.0 -108.95777945 +3.1 -108.95751325 +3.2 -108.95734566 +3.3 -108.95714154 +3.4 -108.95705452 +3.5 -108.95690591 +3.6 -108.95680328 +3.7 -108.95678647 +3.8 -108.95666078 +3.9 -108.95664011 +4.0 -108.95654450 diff --git a/N2_cc-pvdz/pes_HFCIpD.dat b/N2_cc-pvdz/pes_HFCIpD.dat new file mode 100644 index 0000000..f870e13 --- /dev/null +++ b/N2_cc-pvdz/pes_HFCIpD.dat @@ -0,0 +1,57 @@ +0.7 -107.658190568296 +0.75 -108.126902803025 +0.8 -108.457633230733 +0.85 -108.686672445601 +0.9 -108.840639343602 +0.95 -108.939267062538 +1.0 -108.997306835986 +1.05 -109.025820430058 +1.1 -109.033072246612 +1.15 -109.025232956259 +1.2 -109.006944094358 +1.25 -108.981798143401 +1.3 -108.952604541353 +1.35 -108.921482325607 +1.4 -108.889861401840 +1.45 -108.858521790939 +1.5 -108.827952387558 +1.55 -108.798572761736 +1.6 -108.770633517280 +1.65 -108.744226170908 +1.7 -108.719345701000 +1.75 -108.695938698264 +1.8 -108.673915019885 +1.85 -108.653183958226 +1.9 -108.633656344331 +1.95 -108.615244995237 +2.0 -108.597873590466 +2.05 -108.581478453586 +2.1 -108.565992365568 +2.15 -108.551364397700 +2.2 -108.537546408691 +2.25 -108.524482585775 +2.3 -108.512074375277 +2.35 -108.500241262626 +2.4 -108.489019362833 +2.45 -108.478411109202 +2.5 -108.468372896521 +2.55 -108.458870497299 +2.6 -108.449862774787 +2.65 -108.441327668834 +2.7 -108.061844359696 +2.75 -108.425563586948 +2.8 -108.418285607339 +2.85 -108.411386785717 +2.9 -108.404844433775 +2.95 -108.398638450649 +3.0 -108.392753732416 +3.1 -108.381875749635 +3.2 -108.372090957058 +3.3 -108.363286518568 +3.4 -108.355372238887 +3.5 -108.348255163285 +3.6 -108.341860890492 +3.7 -108.336122759911 +3.8 -108.330976135356 +3.9 -108.326360271297 +4.0 -108.322217726497 diff --git a/N2_cc-pvdz/pes_ccsd.dat b/N2_cc-pvdz/pes_ccsd.dat new file mode 100644 index 0000000..f1820ab --- /dev/null +++ b/N2_cc-pvdz/pes_ccsd.dat @@ -0,0 +1,39 @@ +0.7 -107.8411512 +0.75 -108.3170908 +0.8 -108.6546283 +0.85 -108.8900665 +0.9 -109.0500611 +0.95 -109.1543757 +1.0 -109.2177884 +1.05 -109.2514048 +1.1 -109.2635773 +1.15 -109.2605697 +1.2 -109.2470575 +1.3 -109.2015086 +1.4 -109.1451788 +1.5 -109.0878762 +1.6 -109.0347282 +1.7 -108.9884504 +1.8 -108.9508334 +1.9 -108.9237293 +2.0 -108.9095207 +2.1 -108.9100434 +2.2 -108.9225566 +2.3 -108.9394017 +2.4 -108.9549524 +2.5 -108.967559 +2.6 -108.9773494 +2.7 -108.9848691 +2.8 -108.990652 +2.9 -108.9951273 +3.0 -108.9986201 +3.1 -109.0013692 +3.2 -109.0035549 +3.3 -109.0053112 +3.4 -109.0067379 +3.5 -109.0079004 +3.6 -109.0088681 +3.7 -109.0096795 +3.8 -109.0103693 +3.9 -109.0109652 +4.0 -109.0114772 diff --git a/N2_cc-pvdz/pes_ccsd_t.dat b/N2_cc-pvdz/pes_ccsd_t.dat new file mode 100644 index 0000000..626180a --- /dev/null +++ b/N2_cc-pvdz/pes_ccsd_t.dat @@ -0,0 +1,39 @@ +0.7 -0.10784536782e+03 +0.75 -0.10832185015e+03 +0.8 -0.10866002465e+03 +0.85 -0.10889620615e+03 +0.9 -0.10905706404e+03 +0.95 -0.10916237611e+03 +1.0 -0.10922693424e+03 +1.05 -0.10926185746e+03 +1.1 -0.10927551025e+03 +1.15 -0.10927416690e+03 +1.2 -0.10926251183e+03 +1.3 -0.10922128576e+03 +1.4 -0.10917014032e+03 +1.5 -0.10911898938e+03 +1.6 -0.10907321741e+03 +1.7 -0.10903612205e+03 +1.8 -0.10901067235e+03 +1.9 -0.10900091189e+03 +2.0 -0.10901285975e+03 +2.1 -0.10905241631e+03 +2.2 -0.10911593367e+03 +2.3 -0.10918729006e+03 +2.4 -0.10925319906e+03 +2.5 -0.10930925141e+03 +2.6 -0.10935551667e+03 +2.7 -0.10939331800e+03 +2.8 -0.10942409357e+03 +2.9 -0.10944910171e+03 +3.0 -0.10946938704e+03 +3.1 -0.10948580743e+03 +3.2 -0.10949908420e+03 +3.3 -0.10950982236e+03 +3.4 -0.10951853025e+03 +3.5 -0.10952561383e+03 +3.6 -0.10953143920e+03 +3.7 -0.10953627698e+03 +3.8 -0.10954034940e+03 +3.9 -0.10954383044e+03 +4.0 -0.10954683515e+03 diff --git a/N2_cc-pvdz/pes_ooCISD.dat b/N2_cc-pvdz/pes_ooCISD.dat new file mode 100644 index 0000000..4a4b736 --- /dev/null +++ b/N2_cc-pvdz/pes_ooCISD.dat @@ -0,0 +1,40 @@ +0.7 -107.832410786683 +0.75 -108.307265184115 +0.8 -108.643656737420 +0.85 -108.877803623474 +0.9 -109.036410169880 +0.95 -109.139213468902 +1.0 -109.200949771735 +1.05 -109.232743592792 +1.1 -109.242906214929 +1.15 -109.237692902266 +1.2 -109.221761115240 +1.3 -109.170666360184 +1.4 -109.107738310016 +1.5 -109.042607093037 +1.6 -108.980055712832 +1.7 -108.922185603308 +1.8 -108.869711173976 +1.9 -108.822690193383 +2.0 -108.780876962787 +2.1 -108.743892011674 +2.2 -108.711267959713 +2.3 -108.682518942806 +2.4 -108.657172112495 +2.5 -108.634800071595 +2.6 -108.615012083021 +2.7 -108.597476216572 +2.8 -108.581901549321 +2.9 -108.568047140589 +3.0 -108.555705854995 +3.1 -108.544701024201 +3.2 -108.534880663381 +3.3 -108.526115676328 +3.4 -108.518291124898 +3.5 -108.511306528701 +3.6 -108.505069793727 +3.7 -108.499501230597 +3.8 -108.494525945383 +3.9 -108.490076736653 +4.0 -108.486093329914 + diff --git a/N2_cc-pvdz/pes_ooCIo1.dat b/N2_cc-pvdz/pes_ooCIo1.dat new file mode 100644 index 0000000..4ad6ae3 --- /dev/null +++ b/N2_cc-pvdz/pes_ooCIo1.dat @@ -0,0 +1,40 @@ +0.7 -107.719861489798 +0.75 -108.190487355053 +0.8 -108.522672152832 +0.85 -108.752689592144 +0.9 -108.907156169463 +0.95 -109.005802013732 +1.0 -109.063375013129 +1.05 -109.090956507777 +1.1 -109.096885140958 +1.15 -109.087486621426 +1.2 -109.067222527047 +1.3 -109.008017827245 +1.4 -108.938440822557 +1.5 -108.868657641321 +1.6 -108.802803906934 +1.7 -108.750484902844 +1.8 -108.703883691421 +1.9 -108.662487342529 +2.0 -108.625696459628 +2.1 -108.592946689342 +2.2 -108.563736367223 +2.3 -108.537635143983 +2.4 -108.514278627088 +2.5 -108.493356131221 +2.6 -108.474600160017 +2.7 -108.457778257019 +2.8 -108.442684775302 +2.9 -108.429137933178 +3.0 -108.416976107563 +3.1 -108.406054814094 +3.2 -108.400321329949 +3.3 -108.550364250373 +3.4 -108.383598649484 +3.5 -108.353420461743 +3.6 -108.546738950970 +3.7 -108.364397230315 +3.8 -108.359262494770 +3.9 -108.544565558267 +4.0 -108.544057038689 + diff --git a/N2_cc-pvdz/pes_ooCIo2.dat b/N2_cc-pvdz/pes_ooCIo2.dat new file mode 100644 index 0000000..5a2b413 --- /dev/null +++ b/N2_cc-pvdz/pes_ooCIo2.dat @@ -0,0 +1,40 @@ +0.7 -107.833650557630 +0.75 -108.308940579821 +0.8 -108.645836444829 +0.85 -108.880377526752 +0.9 -109.039362317950 +0.95 -109.142556819466 +1.0 -109.204710154313 +1.05 -109.237093695871 +1.1 -109.248024761558 +1.15 -109.243739634559 +1.2 -109.228856441992 +1.3 -109.179997152058 +1.4 -109.120608866967 +1.5 -109.059665003878 +1.6 -109.002660569292 +1.7 -108.951479410122 +1.8 -108.906915710145 +1.9 -108.868851266352 +2.0 -108.836683121707 +2.1 -108.809621597570 +2.2 -108.786822262192 +2.3 -108.767535706145 +2.4 -108.751035226494 +2.5 -108.736847230427 +2.6 -108.724582741012 +2.7 -108.713941344964 +2.8 -108.704683580526 +2.9 -108.696616179810 +3.0 -108.689576448378 +3.1 -108.686700589199 +3.2 -108.678035587092 +3.3 -108.673319835726 +3.4 -108.669184417365 +3.5 -108.665554889771 +3.6 -108.662366793924 +3.7 -108.659564434455 +3.8 -108.657100189333 +3.9 -108.654931753971 +4.0 -108.653022189088 + diff --git a/N2_cc-pvdz/pes_ooCIpD.dat b/N2_cc-pvdz/pes_ooCIpD.dat new file mode 100644 index 0000000..cc312dd --- /dev/null +++ b/N2_cc-pvdz/pes_ooCIpD.dat @@ -0,0 +1,57 @@ +0.7 -107.676338481472 +0.75 -108.146273465094 +0.8 -108.478020884471 +0.85 -108.707962076135 +0.9 -108.862695972127 +0.95 -108.962114007298 +1.0 -109.020699137521 +1.05 -109.049703091491 +1.1 -109.057267645284 +1.15 -109.050366331957 +1.2 -109.033039955521 +1.25 -109.008966576125 +1.3 -108.980706709356 +1.35 -108.950142435231 +1.4 -108.918635699100 +1.45 -108.887000773753 +1.5 -108.856321919678 +1.55 -108.826575345783 +1.6 -108.798142331450 +1.65 -108.771134142250 +1.7 -108.745578516032 +1.75 -108.721451442595 +1.8 -108.698699854334 +1.85 -108.677256501326 +1.9 -108.657048719078 +1.95 -108.638005744565 +2.0 -108.620011377731 +2.05 -108.603082087061 +2.1 -108.587111477465 +2.15 -108.572035251657 +2.2 -108.557798751145 +2.25 -108.544349849300 +2.3 -108.531640118624 +2.35 -108.519624516355 +2.4 -108.508262166209 +2.45 -108.497385266475 +2.5 -108.487217283443 +2.55 -108.477601079745 +2.6 -108.468502467898 +2.65 -108.460001159318 +2.7 -108.451856849547 +2.75 -108.444133767995 +2.8 -108.436821486052 +2.85 -108.429898136038 +2.9 -108.423341930939 +2.95 -108.417133461755 +3.0 -108.411253591897 +3.1 -108.400311317631 +3.2 -108.390585140499 +3.3 -108.381861622125 +3.4 -108.374038083002 +3.5 -108.367023101124 +3.6 -108.360735144277 +3.7 -108.355194020702 +3.8 -108.350133966216 +3.9 -108.345593375580 +4.0 -108.341515610613 diff --git a/N2_cc-pvdz/pes_oopccd.dat b/N2_cc-pvdz/pes_oopccd.dat new file mode 100644 index 0000000..7010e26 --- /dev/null +++ b/N2_cc-pvdz/pes_oopccd.dat @@ -0,0 +1,57 @@ +0.7 -107.690870166700 +0.75 -108.160803325667 +0.8 -108.492576612811 +0.85 -108.722497200332 +0.9 -108.877225371616 +0.95 -108.976526794270 +1.0 -109.035170100371 +1.05 -109.064320301846 +1.1 -109.072561069921 +1.15 -109.065913074482 +1.2 -109.049643650072 +1.25 -109.026972190977 +1.3 -109.000582618922 +1.35 -108.972479826960 +1.4 -108.944172979199 +1.45 -108.909850439940 +1.5 -108.884117636952 +1.55 -108.860246571706 +1.6 -108.838465001579 +1.65 -108.818841883057 +1.7 -108.801335347628 +1.75 -108.785831401007 +1.8 -108.772173175988 +1.85 -108.760186101983 +1.9 -108.749692536496 +1.95 -108.740521804992 +2.0 -108.732515446143 +2.05 -108.725524467505 +2.1 -108.719417077616 +2.15 -108.714079041319 +2.2 -108.709409516350 +2.25 -108.705320142023 +2.3 -108.701736096429 +2.35 -108.698592072567 +2.4 -108.695832060617 +2.45 -108.693408379723 +2.5 -108.691279864844 +2.55 -108.689411240199 +2.6 -108.687771933139 +2.65 -108.686335918142 +2.7 -108.685079169126 +2.75 -108.683981414070 +2.8 -108.683023133562 +2.85 -108.682189347123 +2.9 -108.681463819271 +2.95 -108.680834325696 +3.0 -108.680288927878 +3.1 -108.679407793410 +3.2 -108.678748423692 +3.3 -108.678255862596 +3.4 -108.677886972531 +3.5 -108.677610203463 +3.6 -108.677403883913 +3.7 -108.677249358209 +3.8 -108.677134860460 +3.9 -108.677051007773 +4.0 -108.676990619300 diff --git a/N2_cc-pvdz/pes_pccd.dat b/N2_cc-pvdz/pes_pccd.dat new file mode 100644 index 0000000..5adb6ff --- /dev/null +++ b/N2_cc-pvdz/pes_pccd.dat @@ -0,0 +1,57 @@ +0.7 -107.658759487003 +0.75 -108.127570550426 +0.8 -108.458429753992 +0.85 -108.687636737205 +0.9 -108.841823026049 +0.95 -108.940739102731 +1.0 -108.999158316129 +1.05 -109.028168072749 +1.1 -109.036059697347 +1.15 -109.029033057520 +1.2 -109.011765929302 +1.25 -108.987909422124 +1.3 -108.960364764157 +1.35 -108.931368748834 +1.4 -108.902466178134 +1.45 -108.874514571381 +1.5 -108.848053593003 +1.55 -108.823552345781 +1.6 -108.801289522611 +1.65 -108.781349313049 +1.7 -108.763684848711 +1.75 -108.748173099200 +1.8 -108.734628025920 +1.85 -108.722852487183 +1.9 -108.712645617766 +1.95 -108.703810044216 +2.0 -108.696166361927 +2.05 -108.689562138886 +2.1 -108.683848666496 +2.15 -108.678908023694 +2.2 -108.674641511834 +2.25 -108.670954610566 +2.3 -108.667721838220 +2.35 -108.664811105580 +2.4 -108.662219672554 +2.45 -108.659950519266 +2.5 -108.657962259809 +2.55 -108.656221528410 +2.6 -108.654684477528 +2.65 -108.653334700533 +2.7 -108.652145301766 +2.75 -108.651098480520 +2.8 -108.650173004414 +2.85 -108.649363783700 +2.9 -108.648654406617 +2.95 -108.648029656709 +3.0 -108.647484393247 +3.1 -108.646581478759 +3.2 -108.645884446933 +3.3 -108.645334948522 +3.4 -108.644902740607 +3.5 -108.644548279262 +3.6 -108.644256404943 +3.7 -108.644019240438 +3.8 -108.643827774691 +3.9 -108.643674884643 +4.0 -108.643553123783 diff --git a/N2_cc-pvdz/plot_error.gnu b/N2_cc-pvdz/plot_error.gnu new file mode 100644 index 0000000..f7b2512 --- /dev/null +++ b/N2_cc-pvdz/plot_error.gnu @@ -0,0 +1,48 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_error.png' + +set xrange[0.7:4.0] +# VIEW 1 +#set logscale y +#set yrange[1.0e-4:2.0] +# VIEW 2 +set yrange[0.0:0.5] + +set style line 1 dt 1 lw 1 linecolor rgb "gray" +set style line 2 dt 1 lw 1 linecolor rgb "red" +set style line 3 dt 1 lw 1 linecolor rgb "green" +set style line 4 dt 1 lw 1 linecolor rgb "blue" +set style line 5 dt 2 lw 1 linecolor rgb "blue" +set style line 6 dt 1 lw 1 linecolor rgb "orange" + +set xlabel 'Distance (angstrom)' +set ylabel 'Energy error (Hartree)' + +plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \ + '< paste pes_fci.dat pes_s4.e2.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_s6.e3.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_s8.e4.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_s10.e5.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_s12.e6.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_CIo1.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo3.dat' using 1:($4-$2) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_CIo3.5.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo4.dat' using 1:($4-$2) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_CIo4.5.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo5.dat' using 1:($4-$2) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_fci.dat' using 1:($4-$2) w l ls 2 notitle +# '< paste pes_fci.dat pes_pccd.dat' using 1:($4-$2) w l ls 6 notitle, \ +# '< paste pes_fci.dat pes_s0.e2.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s2.e2.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s2.e3.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s4.e3.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s0.e4.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s2.e4.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s4.e4.dat' using 1:($4-$2) w l ls 1 notitle, \ + +pause -1 diff --git a/N2_cc-pvdz/plot_frac.gnu b/N2_cc-pvdz/plot_frac.gnu new file mode 100644 index 0000000..7c0182b --- /dev/null +++ b/N2_cc-pvdz/plot_frac.gnu @@ -0,0 +1,45 @@ +#!/bin/gnuplot + +set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +set output 'plot_frac.png' + +set xrange[0.7:4.0] +# VIEW 1 +set yrange[0.0:1.0] +# VIEW 2 +#set yrange[0.75:1.0] + +set style line 1 dt 1 lw 1 linecolor rgb "gray" +set style line 2 dt 1 lw 1 linecolor rgb "red" +set style line 3 dt 1 lw 1 linecolor rgb "green" +set style line 4 dt 1 lw 1 linecolor rgb "blue" +set style line 5 dt 2 lw 1 linecolor rgb "blue" +set style line 6 dt 1 lw 1 linecolor rgb "orange" + +set xlabel 'Distance (angstrom)' +set ylabel 'Energy error (Hartree)' + +plot '< paste pes_fci.dat pes_rhf.dat pes_rhf.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_s4.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_s6.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_s8.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_s10.e5.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_s12.e6.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo1.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo1.5.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo2.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo2.5.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo3.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo3.5.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_CIo4.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_pccd.dat' using 1:(($6-$4)/($2-$4)) w l ls 6 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_fci.dat' using 1:(($6-$4)/($2-$4)) w l ls 2 notitle +# '< paste pes_fci.dat pes_rhf.dat pes_s0.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s2.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s2.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s4.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s0.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s2.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s4.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ + +#pause -1 diff --git a/N2_cc-pvdz/plot_pes.gnu b/N2_cc-pvdz/plot_pes.gnu new file mode 100644 index 0000000..297104f --- /dev/null +++ b/N2_cc-pvdz/plot_pes.gnu @@ -0,0 +1,60 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' + +set xrange[0.7:4.0] +#set yrange[-109.30:-108.60] +set yrange[-109.30:-108.30] +# ZOOM: +#set xrange[0.95:1.35] +#set yrange[-109.29:-109.20] + +set style line 1 dt 1 lw 1 linecolor rgb "gray" +set style line 2 dt 1 lw 1 linecolor rgb "red" +set style line 3 dt 1 lw 1 linecolor rgb "green" +set style line 4 dt 1 lw 1 linecolor rgb "blue" +set style line 5 dt 2 lw 1 linecolor rgb "blue" +set style line 6 dt 1 lw 1 linecolor rgb "orange" +set style line 7 dt 2 lw 1 linecolor rgb "orange" + +set xlabel 'Distance (angstrom)' +set ylabel 'Energy (Hartree)' + +plot 'pes_rhf.dat' w l ls 1 notitle, \ + 'pes_s4.e2.dat' w l ls 3 notitle, \ + 'pes_s6.e3.dat' w l ls 3 notitle, \ + 'pes_s8.e4.dat' w l ls 3 notitle, \ + 'pes_s10.e5.dat' w l ls 3 notitle, \ + 'pes_CIo1.dat' w l ls 5 notitle, \ + 'pes_CIo1.5.dat' w l ls 5 notitle, \ + 'pes_CIo2.dat' w l ls 4 notitle, \ + 'pes_CIo2.5.dat' w l ls 5 notitle, \ + 'pes_CIo3.dat' w l ls 4 notitle, \ + 'pes_CIo3.5.dat' w l ls 5 notitle, \ + 'pes_CIo4.dat' w l ls 4 notitle, \ + 'pes_CIo4.5.dat' w l ls 5 notitle, \ + 'pes_CIo5.dat' w l ls 4 notitle, \ + 'pes_fci.dat' w l ls 2 notitle +# 'pes_pccd.dat' w l ls 6 notitle, \ +# 'pes_ccsd.dat' w l ls 6 notitle, \ +# 'pes_ccsdt.dat' w l ls 7 notitle, \ +# 'pes_s0.e2.dat' w l ls 1 notitle, \ +# 'pes_s2.e2.dat' w l ls 1 notitle, \ +# 'pes_s2.e3.dat' w l ls 1 notitle, \ +# 'pes_s4.e3.dat' w l ls 1 notitle, \ +# 'pes_s0.e4.dat' w l ls 1 notitle, \ +# 'pes_s2.e4.dat' w l ls 1 notitle, \ +# 'pes_s4.e4.dat' w l ls 1 notitle, \ +# 'pes_s2.e5.dat' w l ls 1 notitle, \ +# 'pes_s4.e5.dat' w l ls 1 notitle, \ +# 'pes_s6.e5.dat' w l ls 1 notitle, \ +# 'pes_s8.e5.dat' w l ls 1 notitle, \ +# 'pes_s0.e6.dat' w l ls 1 notitle, \ +# 'pes_s2.e6.dat' w l ls 1 notitle, \ +# 'pes_s4.e6.dat' w l ls 1 notitle, \ +# 'pes_s6.e6.dat' w l ls 1 notitle, \ +# 'pes_s8.e6.dat' w l ls 1 notitle, \ +# 'pes_s10.e6.dat' w l ls 1 notitle, \ + +pause -1 diff --git a/README.md b/README.md index 327ae2d..3b71e5c 100644 --- a/README.md +++ b/README.md @@ -1,3 +1,3 @@ # seniority - +Core orbitals are frozen in all calculations