loos/FarDFT
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

new graphs

Browse Source
This commit is contained in:
Pierre-Francois Loos 2020-05-03 16:26:32 +02:00
parent c6a70a10ef
commit cf8c674a50
21 changed files with 1520 additions and 1433 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

41
Data/H2_aug-cc-pvtz_RGIC_H.dat Normal file
View File

@ -0,0 +1,41 @@
0.0 -1.0431147565 0.9878058186
0.025 -1.0186492571 0.9754686481
0.05 -0.9942771332 0.9747636548
0.075 -0.9698988829 0.9756245606
0.1 -0.9454933528 0.9768393728
0.125 -0.9210575888 0.9779952481
0.15 -0.8965955814 0.9789206846
0.175 -0.8721140320 0.9795548455
0.2 -0.8476203281 0.9798961535
0.225 -0.8231214655 0.9799744684
0.25 -0.7986234623 0.9798363490
0.275 -0.7741310652 0.9795359345
0.3 -0.7496476396 0.9791290530
0.325 -0.7251751786 0.9786694135
0.35 -0.7007143867 0.9782062348
0.375 -0.6762648071 0.9777531617
0.4 -0.6518249949 0.9774360931
0.425 -0.6273926517 0.9771958398
0.45 -0.6029648326 0.9770851955
0.475 -0.5785380998 0.9771205233
0.5 -0.5541086915 0.9773275573
0.525 -0.5296726831 0.9776240811
0.55 -0.5052261300 0.9781230603
0.575 -0.4807652221 0.9787704939
0.6 -0.4562864139 0.9795531986
0.625 -0.4317865571 0.9804525852
0.65 -0.4072630299 0.9814767116
0.675 -0.3827138647 0.9824995987
0.7 -0.3581378821 0.9836061673
0.725 -0.3335348354 0.9846570548
0.75 -0.3089055766 0.9856716894
0.775 -0.2842522572 0.9865710275
0.8 -0.2595785883 0.9872874133
0.825 -0.2348901944 0.9877325105
0.85 -0.2101951251 0.9877828388
0.875 -0.1855046399 0.9873140134
0.9 -0.1608344896 0.9861107454
0.925 -0.1362072014 0.9838308139
0.95 -0.1116567051 0.9798598249
0.975 -0.0872399873 0.9727638669
1.0 -0.0630914866 0.9537074303

41
Data/H2_aug-cc-pvtz_RGIC_RMFL20.dat Normal file
View File

@ -0,0 +1,41 @@
0.0 -1.1369038731 1.0621786440
0.025 -1.1108965108 1.0429618064
0.05 -1.0850934394 1.0379487597
0.075 -1.0593670400 1.0351284732
0.1 -1.0336859128 1.0329908698
0.125 -1.0080414483 1.0310056899
0.15 -0.9824336663 1.0289591181
0.175 -0.9568659505 1.0267737917
0.2 -0.9313426323 1.0244390323
0.225 -0.9058677851 1.0219779768
0.25 -0.8804446207 1.0194302036
0.275 -0.8550752161 1.0168419276
0.3 -0.8297604280 1.0142602903
0.325 -0.8044999186 1.0117300142
0.35 -0.7792922449 1.0092914773
0.375 -0.7541349840 1.0069796639
0.4 -0.7290248777 1.0048236272
0.425 -0.7039579843 1.0028463445
0.45 -0.6789298329 1.0010736314
0.475 -0.6539355753 0.9994897169
0.5 -0.6289701332 0.9981266045
0.525 -0.6040283400 0.9969751615
0.55 -0.5791050776 0.9960299030
0.575 -0.5541954072 0.9952802825
0.6 -0.5292946959 0.9947108073
0.625 -0.5043987405 0.9943010624
0.65 -0.4795038916 0.9940256164
0.675 -0.4546071796 0.9938537901
0.7 -0.4297064491 0.9937492462
0.725 -0.4048005076 0.9936693058
0.75 -0.3798892995 0.9935638050
0.775 -0.3549741193 0.9933731833
0.8 -0.3300578902 0.9930253088
0.825 -0.3051455450 0.9924302036
0.85 -0.2802445770 0.9914711506
0.875 -0.2553658847 0.9899890809
0.9 -0.2305251527 0.9877530483
0.925 -0.2057453176 0.9843974129
0.95 -0.1810615706 0.9792620214
0.975 -0.1565340379 0.9708310416
1.0 -0.1323082365 0.9489385886

41
Data/H2_aug-cc-pvtz_RGIC_RVWN5.dat Normal file
View File

@ -0,0 +1,41 @@
0.0 -1.1369038731 1.0531383495
0.025 -1.1109020069 1.0341741670
0.05 -1.0851148276 1.0294166680
0.075 -1.0594139011 1.0268465425
0.1 -1.0337671211 1.0249513341
0.125 -1.0081652735 1.0231993069
0.15 -0.9826078667 1.0213756139
0.175 -0.9570978567 1.0194021791
0.2 -0.9316392214 1.0172678491
0.225 -0.9062357470 1.0149954542
0.25 -0.8808904174 1.0126243728
0.275 -0.8556051342 1.0102006782
0.3 -0.8303806277 1.0077713932
0.325 -0.8052164778 1.0053811222
0.35 -0.7801112009 1.0030701135
0.375 -0.7550623724 1.0008732062
0.4 -0.7300667691 0.9988192933
0.425 -0.7051205193 0.9969311809
0.45 -0.6802192555 0.9952280354
0.475 -0.6553582640 0.9937133407
0.5 -0.6305326308 0.9923995136
0.525 -0.6057373823 0.9912837548
0.55 -0.5809676195 0.9903604634
0.575 -0.5562186475 0.9896190038
0.6 -0.5314861004 0.9890438234
0.625 -0.5067660640 0.9886144727
0.65 -0.4820551978 0.9883055056
0.675 -0.4573508601 0.9880862378
0.7 -0.4326512418 0.9879203201
0.725 -0.4079555151 0.9877650240
0.75 -0.3832640078 0.9875700472
0.775 -0.3585784195 0.9872755215
0.8 -0.3339021031 0.9868087253
0.825 -0.3092404535 0.9860786639
0.85 -0.2846014702 0.9849669731
0.875 -0.2599966210 0.9833119557
0.9 -0.2354422573 0.9808783287
0.925 -0.2109621437 0.9772927667
0.95 -0.1865925977 0.9718797505
0.975 -0.1623955416 0.9630830682
1.0 -0.1385210277 0.9403975055

41
Data/H2_aug-cc-pvtz_RS51_H.dat Normal file
View File

@ -0,0 +1,41 @@
0.0 -1.0431147565 0.7155567710 -0.5511838531
0.025 -1.0252519558 0.7195754485 -0.5397999411
0.05 -1.0070678917 0.7356826708 -0.5287938083
0.075 -0.9884528857 0.7536928150 -0.5181223295
0.1 -0.9693794398 0.7722270639 -0.5077980854
0.125 -0.9498423080 0.7907128666 -0.4978348179
0.15 -0.9298467344 0.8088606052 -0.4882416633
0.175 -0.9094035323 0.8265046475 -0.4790311460
0.2 -0.8885263865 0.8435681654 -0.4702053100
0.225 -0.8672302141 0.8600255256 -0.4617600692
0.25 -0.8455301509 0.8758734198 -0.4536909511
0.275 -0.8234409623 0.8911550506 -0.4459758988
0.3 -0.8009767177 0.9058912815 -0.4386072522
0.325 -0.7781506596 0.9201175313 -0.4315707191
0.35 -0.7549751818 0.9338533908 -0.4248627795
0.375 -0.7314618610 0.9471462715 -0.4184585501
0.4 -0.7076215491 0.9600186347 -0.4123511497
0.425 -0.6834644581 0.9724939695 -0.4065306780
0.45 -0.6590002615 0.9845917674 -0.4009885400
0.475 -0.6342381940 0.9963276093 -0.3957174233
0.5 -0.6091871479 1.0077133070 -0.3907112487
0.525 -0.5838557661 1.0187570387 -0.3859651086
0.55 -0.5582525322 1.0294634383 -0.3814752080
0.575 -0.5323858590 1.0398336131 -0.3772388135
0.6 -0.5062641774 1.0498650670 -0.3732542174
0.625 -0.4798960277 1.0595515084 -0.3695207180
0.65 -0.4532901578 1.0688825190 -0.3660386195
0.675 -0.4264556299 1.0778430494 -0.3628092476
0.7 -0.3994019428 1.0864126888 -0.3598349821
0.725 -0.3721391753 1.0945646319 -0.3571192991
0.75 -0.3446781615 1.1022642355 -0.3546668010
0.775 -0.3170307109 1.1094669741 -0.3524832063
0.8 -0.2892098965 1.1161153835 -0.3505753142
0.825 -0.2612304459 1.1221341706 -0.3489510391
0.85 -0.2331092953 1.1274219575 -0.3476196815
0.875 -0.2048664187 1.1318367181 -0.3465925988
0.9 -0.1765261493 1.1351685137 -0.3458843353
0.925 -0.1481194884 1.1370824502 -0.3455143412
0.95 -0.1196887056 1.1369743702 -0.3455105706
0.975 -0.0912988411 1.1334466981 -0.3459359195
1.0 -0.0630914866 1.1177102789 -0.3468559985

41
Data/H2st_aug-cc-pvtz_RGIC_H.dat Normal file
View File

@ -0,0 +1,41 @@
0.0 -0.9001425285 0.2038778858
0.025 -0.8950431675 0.2040656884
0.05 -0.8899395252 0.2042208280
0.075 -0.8848323849 0.2043459495
0.1 -0.8797224644 0.2044436745
0.125 -0.8746104161 0.2045165916
0.15 -0.8694968281 0.2045672510
0.175 -0.8643822256 0.2045981597
0.2 -0.8592670714 0.2046117777
0.225 -0.8541517675 0.2046105147
0.25 -0.8490366565 0.2045967270
0.275 -0.8439220226 0.2045727136
0.3 -0.8388080934 0.2045407133
0.325 -0.8336950413 0.2045028999
0.35 -0.8285829851 0.2044613777
0.375 -0.8234719920 0.2044181762
0.4 -0.8183620796 0.2043752427
0.425 -0.8132532177 0.2043344349
0.45 -0.8081453311 0.2042975107
0.475 -0.8030383017 0.2042661160
0.5 -0.7979319720 0.2042417702
0.525 -0.7928261483 0.2042258473
0.55 -0.7877206046 0.2042195526
0.575 -0.7826150869 0.2042238941
0.6 -0.7775093192 0.2042396447
0.625 -0.7724030093 0.2042672953
0.65 -0.7672958569 0.2043069921
0.675 -0.7621875634 0.2043584560
0.7 -0.7570778433 0.2044208730
0.725 -0.7519664399 0.2044927464
0.75 -0.7468531443 0.2045716892
0.775 -0.7417378215 0.2046541289
0.8 -0.7366204451 0.2047348692
0.825 -0.7315011454 0.2048064160
0.85 -0.7263802799 0.2048578864
0.875 -0.7212585385 0.2048731218
0.9 -0.7161371157 0.2048271279
0.925 -0.7110180131 0.2046784761
0.95 -0.7059046525 0.2043496951
0.975 -0.7008034514 0.2036560791
1.0 -0.6957315749 0.2013111107

41
Data/H2st_aug-cc-pvtz_RS51_H.dat Normal file
View File

@ -0,0 +1,41 @@
0.0 -0.9001425285 0.1951387525 -0.3886113671
0.025 -0.8952571506 0.1956922279 -0.3885095862
0.05 -0.8903578997 0.1962484796 -0.3884307931
0.075 -0.8854447144 0.1968068691 -0.3883754612
0.1 -0.8805175492 0.1973667661 -0.3883440644
0.125 -0.8755763743 0.1979275363 -0.3883370803
0.15 -0.8706211759 0.1984885336 -0.3883549923
0.175 -0.8656519566 0.1990490925 -0.3883982918
0.2 -0.8606687359 0.1996085215 -0.3884674796
0.225 -0.8556715511 0.2001660974 -0.3885630681
0.25 -0.8506604580 0.2007210585 -0.3886855816
0.275 -0.8456355319 0.2012725983 -0.3888355583
0.3 -0.8405968690 0.2018198582 -0.3890135512
0.325 -0.8355445876 0.2023619206 -0.3892201291
0.35 -0.8304788299 0.2028977998 -0.3894558776
0.375 -0.8253997635 0.2034264328 -0.3897214005
0.4 -0.8203075838 0.2039466687 -0.3900173206
0.425 -0.8152025162 0.2044572565 -0.3903442806
0.45 -0.8100848186 0.2049568304 -0.3907029448
0.475 -0.8049547849 0.2054438938 -0.3910939996
0.5 -0.7998127478 0.2059167990 -0.3915181549
0.525 -0.7946590839 0.2063737242 -0.3919761452
0.55 -0.7894942174 0.2068126449 -0.3924687312
0.575 -0.7843186259 0.2072312991 -0.3929967003
0.6 -0.7791328474 0.2076271451 -0.3935608687
0.625 -0.7739374870 0.2079973076 -0.3941620822
0.65 -0.7687332269 0.2083385098 -0.3948012188
0.675 -0.7635208368 0.2086469858 -0.3954791901
0.7 -0.7583011880 0.2089183649 -0.3961969442
0.725 -0.7530752703 0.2091475164 -0.3969554697
0.75 -0.7478442132 0.2093283355 -0.3977557995
0.775 -0.7426093143 0.2094534400 -0.3985990174
0.8 -0.7373720759 0.2095137245 -0.3994862660
0.825 -0.7321342565 0.2094976786 -0.4004187579
0.85 -0.7268979432 0.2093902867 -0.4013977926
0.875 -0.7216656608 0.2091711324 -0.4024247826
0.9 -0.7164405464 0.2088108292 -0.4035012976
0.925 -0.7112266559 0.2082634118 -0.4046291470
0.95 -0.7060295810 0.2074467170 -0.4058105604
0.975 -0.7008580281 0.2061711813 -0.4070486853
1.0 -0.6957315749 0.2031452685 -0.4083501888

41
Data/HNO_aug_cc-pvdz_RS51_H.dat Normal file
View File

@ -0,0 +1,41 @@
0.0 -128.4380077263 0.0632158033 -13.5779306442
0.025 -128.4363747033 0.0674282790 -13.5767080958
0.05 -128.4346364043 0.0716374782 -13.5755289597
0.075 -128.4327929133 0.0758433976 -13.5743925983
0.1 -128.4308443142 0.0800460434 -13.5732983988
0.125 -128.4287906904 0.0842454206 -13.5722457582
0.15 -128.4266321252 0.0884415266 -13.5712340694
0.175 -128.4243687016 0.0926343478 -13.5702626988
0.2 -128.4220005026 0.0968238593 -13.5693309515
0.225 -128.4195276109 0.1010100342 -13.5684380343
0.25 -128.4169501095 0.1051928654 -13.5675830411
0.275 -128.4142680813 0.1093723714 -13.5667650174
0.3 -128.4114816094 0.1135484335 -13.5659831983
0.325 -128.4085907770 0.1177204064 -13.5652372885
0.35 -128.4055956676 0.1218876520 -13.5645271075
0.375 -128.4024963654 0.1260559385 -13.5638818492
0.4 -128.3992929533 0.1302185583 -13.5632528023
0.425 -128.3959855159 0.1343777595 -13.5626605988
0.45 -128.3925741377 0.1385335765 -13.5621047572
0.475 -128.3890589033 0.1426860067 -13.5615849611
0.5 -128.3854398978 0.1468350415 -13.5611010260
0.525 -128.3817172066 0.1509806713 -13.5606528477
0.55 -128.3778909152 0.1551228862 -13.5602403740
0.575 -128.3739611097 0.1592616758 -13.5598635921
0.6 -128.3699278766 0.1633970293 -13.5595225241
0.625 -128.3657913026 0.1675289359 -13.5592172232
0.65 -128.3615514753 0.1716573848 -13.5589477677
0.675 -128.3572084825 0.1757823678 -13.5587142480
0.7 -128.3527624129 0.1799038843 -13.5585167406
0.725 -128.3482133559 0.1840219480 -13.5583552749
0.75 -128.3435614017 0.1881365534 -13.5582299298
0.775 -128.3388066417 0.1922453830 -13.5581355867
0.8 -128.3339491683 0.1963532599 -13.5580746088
0.825 -128.3289890756 0.2004556821 -13.5580643308
0.85 -128.3239264588 0.2045536196 -13.5580949354
0.875 -128.3187614153 0.2086479424 -13.5581615515
0.9 -128.3134940449 0.2127393267 -13.5582591928
0.925 -128.3081244497 0.2168276432 -13.5583833027
0.95 -128.3026527338 0.2209084814 -13.5585624338
0.975 -128.2970790058 0.2249867707 -13.5587747963
1.0 -128.2914033773 0.2290598177 -13.5590287129

41
Data/He_aug-cc-pvtz_RGIC_H.dat Normal file
View File

@ -0,0 +1,41 @@
0.0 -2.7231721043 2.1065240676
0.025 -2.6712358016 2.0568231260
0.05 -2.6201706217 2.0303554598
0.075 -2.5696400005 2.0133688396
0.1 -2.5194474020 2.0029785988
0.125 -2.4694500936 1.9975195543
0.15 -2.4195406122 1.9957787171
0.175 -2.3696384909 1.9967883892
0.2 -2.3196852421 1.9997472034
0.225 -2.2696407104 2.0039842650
0.25 -2.2194801162 2.0089411396
0.275 -2.1691914951 2.0141545070
0.3 -2.1187733926 2.0192451925
0.325 -2.0682327440 2.0239169744
0.35 -2.0175829018 2.0279509570
0.375 -1.9668417901 2.0311997333
0.4 -1.9160301790 2.0335825251
0.425 -1.8651700762 2.0350805082
0.45 -1.8142832362 2.0357320069
0.475 -1.7633897945 2.0356274190
0.5 -1.7125070324 2.0349037477
0.525 -1.6616482857 2.0337386028
0.55 -1.6108220117 2.0323434867
0.575 -1.5600310350 2.0309561279
0.6 -1.5092720007 2.0298341108
0.625 -1.4585350710 2.0292314000
0.65 -1.4078039138 2.0294170594
0.675 -1.3570560528 2.0306091847
0.7 -1.3062636539 2.0330074382
0.725 -1.2553948781 2.0367361321
0.75 -1.2044159383 2.0418205164
0.775 -1.1532940664 2.0481455417
0.8 -1.1020016616 2.0554020483
0.825 -1.0505219881 2.0630155281
0.85 -0.9988569531 2.0700155651
0.875 -0.9470377395 2.0750319249
0.9 -0.8951395682 2.0759052951
0.925 -0.8433028299 2.0694822640
0.95 -0.7917653981 2.0509717353
0.975 -0.7409195732 2.0123718785
1.0 -0.6914654075 1.9326438770

41
Data/He_aug-cc-pvtz_RGIC_RMFL20.dat Normal file
View File

@ -0,0 +1,41 @@
0.0 -2.8343687383 2.2094284956
0.025 -2.7803316477 2.1472387245
0.05 -2.7273110379 2.1162248720
0.075 -2.6748991990 2.0960544759
0.1 -2.6228771742 2.0831328201
0.125 -2.5710906242 2.0755236993
0.15 -2.5194251441 2.0718871225
0.175 -2.4677958546 2.0711775619
0.2 -2.4161414111 2.0725345226
0.225 -2.3644198372 2.0752605239
0.25 -2.3126052590 2.0787668264
0.275 -2.2606851442 2.0825679569
0.3 -2.2086578622 2.0862720977
0.325 -2.1565304662 2.0895729078
0.35 -2.1043166508 2.0922429031
0.375 -2.0520348538 2.0941277946
0.4 -1.9997064929 2.0951412770
0.425 -1.9473543292 2.0952599452
0.45 -1.8950009588 2.0945181334
0.475 -1.8426674357 2.0930025297
0.5 -1.7903720337 2.0908464262
0.525 -1.7381291584 2.0882234523
0.55 -1.6859484233 2.0853405979
0.575 -1.6338339127 2.0824303059
0.6 -1.5817836568 2.0797411163
0.625 -1.5297893589 2.0775269965
0.65 -1.4778364211 2.0760387730
0.675 -1.4259043398 2.0754864824
0.7 -1.3739675472 2.0760556083
0.725 -1.3219968292 2.0778534774
0.75 -1.2699614579 2.0808849124
0.775 -1.2178322487 2.0850104370
0.8 -1.1655858120 2.0898918367
0.825 -1.1132103735 2.0949201314
0.85 -1.0607136968 2.0991177915
0.875 -1.0081339023 2.1009696223
0.9 -0.9555544693 2.0983385166
0.925 -0.9031257600 2.0879624293
0.95 -0.8510980697 2.0649225391
0.975 -0.7998805135 2.0209521939
1.0 -0.7502038902 1.9337369758

41
Data/He_aug-cc-pvtz_RGIC_RVWN5.dat Normal file
View File

@ -0,0 +1,41 @@
0.0 -2.8343687383 2.1983950218
0.025 -2.7803383346 2.1365477821
0.05 -2.7273369976 2.1058716800
0.075 -2.6749559196 2.0860369707
0.1 -2.6229751268 2.0734508817
0.125 -2.5712393235 2.0661782652
0.15 -2.5196331969 2.0628798148
0.175 -2.4680710022 2.0625103027
0.2 -2.4164905665 2.0642093578
0.225 -2.3648491206 2.0672794925
0.25 -2.3131200313 2.0711317672
0.275 -2.2612900399 2.0752804274
0.3 -2.2093568218 2.0793332825
0.325 -2.1573267695 2.0829835280
0.35 -2.1052129503 2.0860031303
0.375 -2.0530332093 2.0882371662
0.4 -2.0008084077 2.0895986084
0.425 -1.9485607876 2.0900632350
0.45 -1.8963124660 2.0896644571
0.475 -1.8440840606 2.0884879161
0.5 -1.7918934551 2.0866657114
0.525 -1.7397547148 2.0843701029
0.55 -1.6876771690 2.0818064961
0.575 -1.6356646796 2.0792054837
0.6 -1.5837151251 2.0768134371
0.625 -1.5318201372 2.0748817451
0.65 -1.4799651394 2.0736582325
0.675 -1.4281297581 2.0733490540
0.7 -1.3762886832 2.0741353763
0.725 -1.3244131090 2.0761191754
0.75 -1.2724728959 2.0792988043
0.775 -1.2204396629 2.0835269591
0.8 -1.1682910818 2.0884559519
0.825 -1.1160167505 2.0934653095
0.85 -1.0636261788 2.0975634409
0.875 -1.0111596888 2.0992187296
0.9 -0.9587035219 2.0962703402
0.925 -0.9064115177 2.0854282913
0.95 -0.8545384402 2.0617299424
0.975 -0.8034995608 2.0168181246
1.0 -0.7540369540 1.9279289231

41
Data/He_aug-cc-pvtz_RS51_H.dat Normal file
View File

@ -0,0 +1,41 @@
0.0 -2.7231721043 1.1720679246 -0.8527649469
0.025 -2.6937830331 1.1861140117 -0.8347138191
0.05 -2.6637619300 1.2165738729 -0.8169170163
0.075 -2.6329185597 1.2514278031 -0.7991464620
0.1 -2.6011684087 1.2889615935 -0.7813398896
0.125 -2.5684542094 1.3284796308 -0.7634733934
0.15 -2.5347314343 1.3695924385 -0.7455448224
0.175 -2.4999630681 1.4120830605 -0.7275414979
0.2 -2.4641172094 1.4557688446 -0.7094733943
0.225 -2.4271658077 1.5005095006 -0.6913517369
0.25 -2.3890839372 1.5461904358 -0.6731889469
0.275 -2.3498493526 1.5927112446 -0.6549996541
0.3 -2.3094422059 1.6399805366 -0.6368004272
0.325 -2.2678448595 1.6879128742 -0.6186094974
0.35 -2.2250417614 1.7364268069 -0.6004465419
0.375 -2.1810193617 1.7854435234 -0.5823325234
0.4 -2.1357660589 1.8348858646 -0.5642895760
0.425 -2.0892721680 1.8846775535 -0.5463409241
0.45 -2.0415299065 1.9347425520 -0.5285108267
0.475 -1.9925333960 1.9850044811 -0.5108245406
0.5 -1.9422786773 2.0353860456 -0.4933083009
0.525 -1.8907637413 2.0858084117 -0.4759893203
0.55 -1.8379885762 2.1362048725 -0.4588900835
0.575 -1.7839552363 2.1864577664 -0.4420531182
0.6 -1.7286679322 2.2364982074 -0.4255009268
0.625 -1.6721331578 2.2862319597 -0.4092651322
0.65 -1.6143598557 2.3355571411 -0.3933787747
0.675 -1.5553596362 2.3843618051 -0.3778765260
0.7 -1.4951470661 2.4325207866 -0.3627949672
0.725 -1.4337400488 2.4798914817 -0.3481729558
0.75 -1.3711603282 2.5263080734 -0.3340521126
0.775 -1.3074341626 2.5715734729 -0.3204774599
0.8 -1.2425932415 2.6154477635 -0.3074982551
0.825 -1.1766759573 2.6576309052 -0.2951691285
0.85 -1.1097292220 2.6977355682 -0.2835517015
0.875 -1.0418111613 2.7352421552 -0.2727169395
0.9 -0.9729953179 2.7694187001 -0.2627487167
0.925 -0.9033776952 2.7991453564 -0.2537545123
0.95 -0.8330899107 2.8226125976 -0.2458571418
0.975 -0.7623288702 2.8360851521 -0.2392447739
1.0 -0.6914654075 2.8253080179 -0.2342297196

41
Data/He_d-aug-cc-pvqz_RS51_H.dat Normal file
View File

@ -0,0 +1,41 @@
0.0 -2.7235044920 1.0617737366 -0.8332539121
0.025 -2.6967706674 1.0893316613 -0.8138715796
0.05 -2.6689522189 1.1367824680 -0.7944692150
0.075 -2.6399112101 1.1867427829 -0.7750517905
0.1 -2.6096058990 1.2377894623 -0.7556411804
0.125 -2.5780172403 1.2893402596 -0.7362659066
0.15 -2.5451369292 1.3410843937 -0.7169546574
0.175 -2.5109625823 1.3928461269 -0.6977325087
0.2 -2.4754950630 1.4445325387 -0.6786197312
0.225 -2.4387368268 1.4961029728 -0.6596321566
0.25 -2.4006909160 1.5475475464 -0.6407822915
0.275 -2.3613604058 1.5988719637 -0.6220806061
0.3 -2.3207481535 1.6500874531 -0.6035366754
0.325 -2.2788567419 1.7012046511 -0.5851600384
0.35 -2.2356885333 1.7522302932 -0.5669607584
0.375 -2.1912457838 1.8031657620 -0.5489497431
0.4 -2.1455307840 1.8540067218 -0.5311389354
0.425 -2.0985460063 1.9047431682 -0.5135414807
0.45 -2.0502942538 1.9553593880 -0.4961718880
0.475 -2.0007788053 2.0058337134 -0.4790461231
0.5 -1.9500035615 2.0561382839 -0.4621816135
0.525 -1.8979731935 2.1062389366 -0.4455972236
0.55 -1.8446932983 2.1560950534 -0.4293132801
0.575 -1.7901705685 2.2056590995 -0.4133516766
0.6 -1.7344129784 2.2548757290 -0.3977360328
0.625 -1.6774299982 2.3036804775 -0.3824918867
0.65 -1.6192328417 2.3519980442 -0.3676469214
0.675 -1.5598347639 2.3997400580 -0.3532312464
0.7 -1.4992514212 2.4468021130 -0.3392777580
0.725 -1.4375013200 2.4930597525 -0.3258226082
0.75 -1.3746063832 2.5383629273 -0.3129058176
0.775 -1.3105926822 2.5825281889 -0.3005720836
0.8 -1.2454914035 2.6253274001 -0.2888718677
0.825 -1.1793401636 2.6664708156 -0.2778629118
0.85 -1.1121848541 2.7055805673 -0.2676124367
0.875 -1.0440823472 2.7421467018 -0.2582004956
0.9 -0.9751046782 2.7754487243 -0.2497254495
0.925 -0.9053460130 2.8044003110 -0.2423139227
0.95 -0.8349356065 2.8271885431 -0.2361427155
0.975 -0.7640669802 2.8401507965 -0.8527150939
1.0 -0.6931066643 2.8285872114 -0.2315122291

23
Data/w/H2_aug-cc-pvtz_RCC_H.dat Normal file
View File

@ -0,0 +1,23 @@
0 -1.0431147565 0.9878058186
0.0151515 -1.0228608674 0.9790772163
0.030303 -1.0025530322 0.9818170827
0.0454545 -0.9820929994 0.9864844270
0.0606061 -0.9614519477 0.9918415908
0.0757576 -0.9406195040 0.9973963907
0.0909091 -0.9195931100 1.0029143619
0.106061 -0.8983741661 1.0082595107
0.121212 -0.8769688900 1.0133635096
0.136364 -0.8553802564 1.0181974572
0.151515 -0.8336173242 1.0227552610
0.166667 -0.8116835190 1.0270470337
0.181818 -0.7895878359 1.0310905343
0.19697 -0.7673330936 1.0349092278
0.212121 -0.7449275152 1.0385272809
0.227273 -0.7223729504 1.0419696885
0.242424 -0.6996767092 1.0452392790
0.257576 -0.6768397002 1.0484170845
0.272727 -0.6538684309 1.0514615840
0.287879 -0.6307630327 1.0544087359
0.30303 -0.6075294337 1.0572709493
0.318182 -0.5841672232 1.0600584867
0.333333 -0.5606819804 1.0627779117

23
Data/w/H2_aug-cc-pvtz_RCC_RMFL20.dat Normal file
View File

@ -0,0 +1,23 @@
0 -1.1369038731 1.0621786440
0.0151515 -1.1152768488 1.0470278620
0.030303 -1.0936995596 1.0457550359
0.0454545 -1.0720491534 1.0470099541
0.0606061 -1.0502875093 1.0492703088
0.0757576 -1.0283989803 1.0519427316
0.0909091 -1.0063771906 1.0547411017
0.106061 -0.9842202662 1.0575175170
0.121212 -0.9619314557 1.0601960267
0.136364 -0.9395106643 1.0627419891
0.151515 -0.9169641795 1.0651437463
0.166667 -0.8942925500 1.0674039591
0.181818 -0.8715022404 1.0695322523
0.19697 -0.8485935253 1.0715426256
0.212121 -0.8255724557 1.0734499523
0.227273 -0.8024387433 1.0752695618
0.242424 -0.7791979206 1.0770153002
0.257576 -0.7558491504 1.0786999203
0.272727 -0.7323975309 1.0803338276
0.287879 -0.7088418077 1.0819342298
0.30303 -0.6851868005 1.0834817608
0.318182 -0.6614310125 1.0850060186
0.333333 -0.6375791683 1.0864999229

23
Data/w/H2_aug-cc-pvtz_RCC_RVWN5.dat Normal file
View File

@ -0,0 +1,23 @@
0 -1.1369038731 1.0531383495
0.0151515 -1.1152768271 1.0382091382
0.030303 -1.0936993226 1.0371551945
0.0454545 -1.0720482884 1.0386202160
0.0606061 -1.0502854033 1.0410809589
0.0757576 -1.0283948407 1.0439438044
0.0909091 -1.0063700666 1.0469226577
0.106061 -0.9842090684 1.0498698133
0.121212 -0.9619149750 1.0527096113
0.136364 -0.9394875864 1.0554078068
0.151515 -0.9169331015 1.0579531346
0.166667 -0.8942519907 1.0603486948
0.181818 -0.8714506538 1.0626045015
0.19697 -0.8485293081 1.0647349511
0.212121 -0.8254939598 1.0667552457
0.227273 -0.8023442801 1.0686810338
0.242424 -0.7790857732 1.0705264114
0.257576 -0.7557175767 1.0723043679
0.272727 -0.7322447750 1.0740254814
0.287879 -0.7086661018 1.0756986425
0.30303 -0.6849863772 1.0773300233
0.318182 -0.6612041051 1.0789238836
0.333333 -0.6373240237 1.0804816679

23
Data/w/H2_aug-cc-pvtz_RS51_H.dat Normal file
View File

@ -0,0 +1,23 @@
0 -1.0431147565 0.7155567710
0.0151515 -1.0268859345 0.7183182711
0.030303 -1.0104047728 0.7325463751
0.0454545 -0.9935746254 0.7486932429
0.0606061 -0.9763688634 0.7654718695
0.0757576 -0.9587801109 0.7823363345
0.0909091 -0.9408096736 0.7990165147
0.106061 -0.9224634746 0.8153407494
0.121212 -0.9037523366 0.8312175931
0.136364 -0.8846846157 0.8466060240
0.151515 -0.8652741408 0.8614914617
0.166667 -0.8455297130 0.8758737311
0.181818 -0.8254650169 0.8897887064
0.19697 -0.8050880035 0.9032512103
0.212121 -0.7844113993 0.9162860179
0.227273 -0.7634419305 0.9289103403
0.242424 -0.7421912486 0.9411575493
0.257576 -0.7206649176 0.9530481585
0.272727 -0.6988736798 0.9645997416
0.287879 -0.6768221551 0.9758302401
0.30303 -0.6545204071 0.9867518683
0.318182 -0.6319723640 0.9973771187
0.333333 -0.6091876517 1.0077130827

23
Data/w/H2_aug-cc-pvtz_RS51_RVWN5.dat Normal file
View File

@ -0,0 +1,23 @@
0 -1.1369038731 0.7770528095
0.0151515 -1.1193609803 0.7735278027
0.030303 -1.1016706935 0.7838799200
0.0454545 -1.0837122176 0.7967022442
0.0606061 -1.0654502335 0.8104296704
0.0757576 -1.0468724525 0.8244337982
0.0909091 -1.0279763830 0.8384033469
0.106061 -1.0087643609 0.8521742259
0.121212 -0.9892436526 0.8656596955
0.136364 -0.9694187978 0.8788209452
0.151515 -0.9493000016 0.8916418406
0.166667 -0.9288923410 0.9041244740
0.181818 -0.9082061332 0.9162755194
0.19697 -0.8872460339 0.9281086468
0.212121 -0.8660219036 0.9396355898
0.227273 -0.8445377325 0.9508709439
0.242424 -0.8228028610 0.9618252433
0.257576 -0.8008206677 0.9725104588
0.272727 -0.7786000807 0.9829340233
0.287879 -0.7561440128 0.9931042869
0.30303 -0.7334611341 1.0030251900
0.318182 -0.7105540583 1.0127014468
0.333333 -0.6874313590 1.0221334111

2343
FarDFT.nb
View File

File diff suppressed because it is too large Load Diff

BIN
Manuscript/Ew_H2.pdf
View File

Binary file not shown.

3
Manuscript/FarDFT.tex
View File

@ -1045,6 +1045,9 @@ Nonetheless, it can be nicely described with a Gaussian basis set containing eno
Consequently, we consider for this particular example the d-aug-cc-pVQZ basis set which contains two sets of diffuse functions.
The excitation energies associated with this double excitation computed with various methods and combinations of xc functionals are gathered in Table \ref{tab:BigTab_He}.
Before analysing the results, we would like to point out that, there is a large number of singly-excited states, between the $1s2s$ state and the $2s^2$.
Therefore, the present ensemble is not consistent with GOK theory.
The parameters of the CC-S weight-dependent exchange functional (computed with the smaller aug-cc-pVTZ basis) are $\alpha = +1.912\,574$, $\beta = +2.715\,267$, and $\gamma = +2.163\,422$ [see Eq.~\eqref{eq:Cxw}], the curvature of the ensemble energy being more pronounced in \ce{He} than in \ce{H2} (blue curve in Fig.~\ref{fig:Cxw}).
The results reported in Table \ref{tab:BigTab_He} evidence this strong weight dependence of the excitation energies for HF or LDA exchange.

BIN
Manuscript/Om_H2.pdf
View File

Binary file not shown.