Where can ANO-rcc basis sets be ordered?

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xiongyan21
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Where can ANO-rcc basis sets be ordered?

Post by xiongyan21 » 16 Sep 2015, 15:38

It seems that there is no ANO-rcc ... basis set directly available from Dalton 2015.1 because if it is specified the information, ERROR in searching basis set file, your basis is not complete, IOSTAT code: 5010, appears in the output, which halts the program. They also cannot be downloaded from MOLCAS website free now.
Last edited by xiongyan21 on 16 Sep 2015, 15:44, edited 1 time in total.

xiongyan21
Posts: 174
Joined: 24 Sep 2014, 08:36
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Country: China

Re: Where can ANO-rcc basis sets be ordered?

Post by xiongyan21 » 16 Sep 2015, 15:39

taylor wrote:Your problem appears to have nothing to do with the topic "Problems to enlarge the active space in a biradical system" and should have been posted to either a new topic or a suitable old topic. If you feel a need to respond to what I am about to say, please construct a new topic for it: this is not the place.

For any basis set that is not in the Dalton basis set library, but which is in the PNNL basis set library online, your best friend (disclaimer: I wrote it...) is the little utility aces2dalton that comes with the distro. The use of this program is well-documented in the source and other places on this forum and I am not prepared to type it all again in detail. One downloads a file of the desired basis sets from the web, and runs the program to generate a suitable Dalton library file. Look at the first lines of the code --- as Obiwan would say: "Use the force; read the source, Luke"...

One caveat. Dalton's treatment of ANO basis sets is different from other sets. Do not save the aces2dalton output with a name beginning "ANO..." because this will cause problems. Call the sets RCC-ANO (say). And be aware that there were, for some long time, two problems with the ANO-RCC sets originally developed and distributed with the MOLCAS program and from there into the PNNL library. One problem was arcane: the Th basis set was wrong. The second was close to catastrophic: the C basis was wrong. You need to check what you get from the PNNL library.

Best regards
Pete

xiongyan21
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Re: Where can ANO-rcc basis sets be ordered?

Post by xiongyan21 » 16 Sep 2015, 15:40

Thanks very much, Prof. Taylor.

xiongyan21
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Re: Where can ANO-rcc basis sets be ordered?

Post by xiongyan21 » 16 Sep 2015, 15:41

xiongyan21 wrote:It seems that there is no ANO-rcc ... basis set directly available from Dalton 2015.1 because if it is specified the information, ERROR in searching basis set file, your basis is not complete, IOSTAT code: 5010, appears in the output, which halts the program. They also cannot be downloaded from MOLCAS website free now.

xiongyan21
Posts: 174
Joined: 24 Sep 2014, 08:36
First name(s): yan
Last name(s): xiong
Affiliation: CENTRAL CHINA NORMAL UNIVERSITY
Country: China

Re: Where can ANO-rcc basis sets be ordered?

Post by xiongyan21 » 16 Sep 2015, 15:43

Your comment on the basis sets errors is valuable.
From EMSL basis set exchange the ANO-rcc basis set for C is

BASIS "ao basis" PRINT
#BASIS SET: (14s,9p,4d,3f,2g) -> [8s,8p,4d,3f,2g]
C S
50557.5010000 0.0001128874 -0.0000250742 0.0000161788 -0.0000455357 0.0001059789 -0.0002337223 0.0003415578 -0.0006400206
7524.7856000 0.0005295373 -0.0001175945 0.0000749712 -0.0002046470 0.0005000146 -0.0011546472 0.0015697366 -0.0024479036
1694.3276000 0.0024500383 -0.0005456275 0.0003573467 -0.0010264601 0.0022900300 -0.0048180306 0.0074831115 -0.0159523501
472.8227900 0.0100539847 -0.0022450771 0.0014349316 -0.0037764440 0.0095150376 -0.0225496690 0.0290165926 -0.0372785972
151.7107500 0.0354539806 -0.0080434718 0.0055086779 -0.0156602173 0.0330270816 -0.0639828310 0.1056576253 -0.2506200965
53.9187460 0.1044071086 -0.0244258871 0.0169149690 -0.0398609476 0.1002478805 -0.2286084574 0.2681028330 -0.1791819195
20.6593110 0.2412894918 -0.0613679118 0.0514166524 -0.1297300876 0.2221842219 -0.2557490777 0.5135966936 -1.5772268037
8.3839760 0.3834225483 -0.1177767835 0.1137343741 -0.1592692975 0.3220864618 -0.5242019365 -0.1021184467 5.7184285569
3.5770150 0.3078514393 -0.1550487783 0.2337183944 -0.4821720801 0.2408948842 2.0689771252 -3.0729237930 -8.2164445667
1.5471180 0.0687244299 -0.0193331686 -0.0718378257 1.0854256553 -2.8745692198 -1.1259055404 5.6454932531 7.1132676158
0.61301300 0.0002224445 0.3996930678 -1.0490908711 1.0468686972 3.7177783169 -1.5234592048 -6.1962604440 -4.7193061493
0.24606800 0.0019767489 0.5589420949 -0.0666273399 -2.5679529689 -1.7961600650 3.6308337827 5.4968144267 2.8900008029
0.09908700 0.0020578594 0.1711195023 1.0119993798 1.0616687974 -0.5562529043 -3.6682141859 -3.5909939703 -1.3932172689
0.03468000 0.0004182020 0.0074562446 0.1656046386 0.4583312911 0.9636896239 1.7535197766 1.3356713112 0.3911167762
C P
83.3331550 0.0013446560 -0.0017715885 0.0037861905 -0.0067096998 0.0160325983 -0.0256777099 0.0011923578 -0.1271056369
19.5576110 0.0102355550 -0.0145621810 0.0363883533 -0.0438742624 0.0186258711 -0.0576281761 0.0331246853 -1.4204789704
6.0803650 0.0452006710 -0.0574573357 0.1506435667 -0.3529508598 0.9038907240 -1.3169923219 0.4053865450 1.8981106324
2.1793170 0.1410756198 -0.2126582848 0.6668914580 -0.8475388374 -0.6624490157 2.7769648377 -1.0231532583 -1.6939507041
0.86515000 0.3047388085 -0.5271712924 0.1737240264 1.8580484727 -0.9421602177 -3.4573972441 1.7008746894 1.3520106188
0.36194400 0.3995281011 -0.0929697730 -1.2802244007 -0.9137409185 2.6278069489 3.1734295563 -2.4415135044 -0.9820831024
0.15474000 0.2719163432 0.6630031669 0.3963864423 -0.7767580357 -2.9682072978 -1.9856313522 3.0465039841 0.6117405307
0.06542900 0.0585766933 0.3360877793 0.5244641843 0.9862380406 1.5756401971 0.4403392280 -2.8927459674 -0.2806072579
0.02290000 -0.0001263813 0.0054695244 0.0062295092 0.0139706728 -0.0250513272 0.3974795511 1.7535665865 0.0702228828
C D
1.9000000 0.1424518048 -0.4383799723 1.1665506082 -0.6029804689
0.66500000 0.5591973019 -0.5926781395 -1.1805431636 1.1860981635
0.23275000 0.4430004380 0.8672435762 0.2758232149 -1.5620697905
0.08146300 0.0410665370 0.1701714938 0.4452547223 1.3069103936
C F
1.2500000 0.3217598929 -0.7955719786 1.0846656765
0.50000000 0.5894204460 0.0506528708 -1.6528938208
0.20000000 0.2711660139 0.7726058303 1.1146806966
C G
0.6250000 0.9627951097 -0.7483859121
0.2500000 0.0626980518 1.2178361347
END

and for Th, it is
#BASIS SET: (27s,24p,18d,14f,6g,3h) -> [13s,11p,10d,8f,6g,3h]
Th S
54571543.30000000 0.00195642 -0.00080214 0.00039060 -0.00020172 0.00009846 -0.00004368 0.00001526 -0.00003138 0.00004844 -0.00006684 0.00007438 -0.00018895 0.00004338
13786086.40000000 0.00200039 -0.00082233 0.00040061 -0.00020692 0.00010100 -0.00004481 0.00001565 -0.00003219 0.00004972 -0.00006878 0.00007634 -0.00019220 0.00004443
4322093.510000000 0.00545216 -0.00224420 0.00109356 -0.00056484 0.00027570 -0.00012233 0.00004273 -0.00008787 0.00013558 -0.00018684 0.00020822 -0.00053179 0.00012159
1465529.540000000 0.00857819 -0.00354956 0.00173115 -0.00089444 0.00043661 -0.00019371 0.00006767 -0.00013917 0.00021506 -0.00029803 0.00033020 -0.00082561 0.00019195
529825.6640000000 0.01704114 -0.00709537 0.00346434 -0.00179018 0.00087393 -0.00038780 0.00013547 -0.00027853 0.00042938 -0.00058976 0.00065959 -0.00170629 0.00038642
200306.0440000000 0.02925793 -0.01233392 0.00603456 -0.00312067 0.00152364 -0.00067593 0.00023615 -0.00048576 0.00075173 -0.00104736 0.00115413 -0.00282711 0.00066831
78732.6680000000 0.05332099 -0.02288038 0.01123051 -0.00581018 0.00283738 -0.00125940 0.00043993 -0.00090429 0.00139081 -0.00189374 0.00213791 -0.00571486 0.00126355
31849.5740000000 0.09311035 -0.04122469 0.02034250 -0.01054477 0.00515144 -0.00228507 0.00079840 -0.00164309 0.00255191 -0.00360138 0.00391702 -0.00911602 0.00224610
13151.3798000000 0.16246949 -0.07554744 0.03762225 -0.01952875 0.00954574 -0.00423953 0.00148085 -0.00304218 0.00465467 -0.00621503 0.00716798 -0.02054437 0.00432300
5538.4255600000 0.25636462 -0.12994009 0.06572859 -0.03430674 0.01678945 -0.00744601 0.00260225 -0.00536180 0.00840000 -0.01221057 0.01288209 -0.02623407 0.00720685
2391.3622800000 0.32245664 -0.18462537 0.09576921 -0.05016711 0.02458606 -0.01094073 0.00382057 -0.00783197 0.01175913 -0.01457297 0.01822604 -0.06486826 0.01176760
1061.9407700000 0.23468283 -0.12446086 0.06237618 -0.03268719 0.01599719 -0.00704180 0.00246604 -0.00514574 0.00887849 -0.01689324 0.01319505 0.01854111 0.00434594
482.8046480000 0.05683253 0.23774185 -0.19006119 0.11190569 -0.05650099 0.02510331 -0.00879810 0.01835710 -0.03109508 0.05640181 -0.04793480 -0.01301662 -0.02323551
228.0968080000 0.00051214 0.59071973 -0.59361314 0.36843540 -0.18914776 0.08539559 -0.02985387 0.06103939 -0.08765592 0.08784410 -0.14185841 0.76511018 -0.11236809
111.3763360000 0.00052170 0.30696755 -0.29403186 0.19949021 -0.10529052 0.04642131 -0.01637656 0.03517323 -0.07232960 0.18782809 -0.09953617 -0.77707643 0.02272341
55.9376966000 -0.00029237 0.02303666 0.76622978 -0.84881757 0.50951469 -0.23461221 0.08292427 -0.17662414 0.32127998 -0.67395016 0.53192219 0.65736485 0.27878316
28.3979883000 0.00011952 0.00214771 0.59710156 -0.83415952 0.54272554 -0.26541657 0.09344638 -0.18781436 0.20659075 0.14507422 0.34051237 -5.25561311 0.28914414
14.2555086000 -0.00005547 -0.00129489 0.04707521 0.85889963 -0.81517688 0.43740061 -0.15624858 0.32841494 -0.38747501 -0.13443561 -1.06808738 13.98761120 -1.91763899
7.1577160200 0.00003221 0.00056198 0.00805953 0.77899525 -1.14345221 0.66052850 -0.24557333 0.54861258 -1.17149360 3.09407303 -1.49962724 -18.33795460 3.10395951
3.3665144700 -0.00001602 -0.00028309 -0.00415323 0.03810646 0.94330718 -0.76187592 0.30210361 -0.81186659 2.15861016 -7.04444600 6.35283891 15.79716543 -3.14592864
1.5721431400 0.00000755 0.00015623 0.00203765 0.00847980 0.79895531 -1.03334758 0.44032132 -0.89367776 0.24352602 7.46534371 -9.18588573 -10.50515228 2.53013559
0.6813783600 -0.00000352 -0.00007220 -0.00100155 -0.00409416 -0.00361521 0.95783416 -0.52042807 2.12012786 -3.86866271 -4.11759956 8.83853968 5.69553769 -1.85244005
0.2692189400 0.00000176 0.00003492 0.00051086 0.00203049 0.01716081 0.73091098 -0.72408637 -0.36506092 5.07779172 0.13483693 -7.92161190 -3.08080248 1.73131466
0.1076875800 -0.00000098 -0.00001969 -0.00028608 -0.00118218 -0.00979234 -0.05986920 0.57129637 -1.93947197 -3.25715491 2.96479060 7.29627252 1.75637686 -2.31541494
0.0430750300 0.00000053 0.00001073 0.00015617 0.00065116 0.00543197 0.04134252 0.81756604 1.09658566 0.26441034 -4.21461818 -5.84309673 -0.71371452 3.49846458
0.0172300100 -0.00000025 -0.00000499 -0.00007278 -0.00030375 -0.00254797 -0.01941720 0.03305803 0.47914020 0.90133173 2.83579126 3.14462517 -0.14701899 -4.38048714
0.0068920000 0.00000007 0.00000144 0.00002096 0.00008761 0.00073701 0.00561937 0.00565610 -0.04200216 -0.10592354 -0.56804334 -0.62233666 0.35668860 2.78623245
Th P
24042755.10000000 0.00004440 -0.00002338 0.00001211 -0.00000570 0.00000231 -0.00000085 0.00000222 -0.00000287 0.00000400 -0.00000444 0.00000799
4884304.780000000 0.00010234 -0.00005396 0.00002795 -0.00001316 0.00000534 -0.00000197 0.00000511 -0.00000661 0.00000924 -0.00001042 0.00001870
1199626.700000000 0.00028757 -0.00015188 0.00007871 -0.00003704 0.00001504 -0.00000555 0.00001443 -0.00001870 0.00002601 -0.00002853 0.00005153
333068.7710000000 0.00074259 -0.00039322 0.00020392 -0.00009605 0.00003899 -0.00001439 0.00003726 -0.00004802 0.00006742 -0.00007751 0.00013861
101733.9420000000 0.00198158 -0.00105384 0.00054710 -0.00025749 0.00010459 -0.00003859 0.00010059 -0.00013088 0.00018094 -0.00019213 0.00034963
33733.5361000000 0.00538691 -0.00288194 0.00149832 -0.00070660 0.00028676 -0.00010580 0.00027313 -0.00035015 0.00049599 -0.00059495 0.00105521
12088.4344000000 0.01496619 -0.00808965 0.00421692 -0.00198529 0.00080692 -0.00029775 0.00077952 -0.00102095 0.00139668 -0.00139956 0.00258284
4672.8186200000 0.04136537 -0.02270663 0.01187995 -0.00561627 0.00227894 -0.00084083 0.00216023 -0.00274928 0.00394516 -0.00500615 0.00878836
1937.6287000000 0.10766019 -0.06080949 0.03205623 -0.01512000 0.00615268 -0.00227065 0.00597815 -0.00789416 0.01066011 -0.00989679 0.01864966
852.9803900000 0.23781412 -0.13994318 0.07453874 -0.03544984 0.01438731 -0.00530876 0.01353436 -0.01702558 0.02497355 -0.03448880 0.05968099
393.9536020000 0.37569314 -0.23130967 0.12483784 -0.05903297 0.02409812 -0.00889647 0.02386306 -0.03234302 0.04173805 -0.02769895 0.05724114
188.8488080000 0.32251647 -0.13725838 0.06138826 -0.02848128 0.01123314 -0.00413154 0.00868178 -0.00723326 0.01898768 -0.07033791 0.10482855
91.5402452000 0.09896457 0.32387882 -0.27224593 0.14642444 -0.06037330 0.02234565 -0.05331882 0.06015963 -0.11057418 0.26353745 -0.43331868
46.1892848000 0.00236072 0.58466655 -0.51246658 0.26803228 -0.11306266 0.04192218 -0.12175372 0.18245407 -0.20219787 -0.07509336 0.02094029
23.2400892000 0.00145515 0.22540709 0.12613796 -0.11707527 0.05754849 -0.02175356 0.08492226 -0.16718206 0.13637706 0.41710228 -0.42165503
11.5701321000 -0.00092976 0.01313316 0.75708753 -0.65996375 0.29829322 -0.11213744 0.25229465 -0.25279695 0.63087793 -2.06734937 3.24309489
5.6910540700 0.00045287 0.00126955 0.31487758 -0.06679238 0.01763549 -0.00523621 0.08654296 -0.23331065 -0.25492533 3.34107119 -5.94483093
2.6592708100 -0.00021757 -0.00066138 0.01107133 0.85159465 -0.60669827 0.24296703 -0.89033645 1.67590385 -1.92979161 -2.81735048 5.98288682
1.1935120300 0.00010905 0.00022998 0.00239338 0.35321863 -0.10365791 0.03440201 0.41553666 -1.95885465 3.71025331 1.35844347 -4.28413115
0.4820349000 -0.00005068 -0.00011163 -0.00116818 0.00128142 0.81492833 -0.46395520 1.21809264 0.39799717 -4.00057559 -0.08777899 2.80989649
0.1928139600 0.00002682 0.00006008 0.00059223 0.00553573 0.36744622 -0.16141889 -1.46869953 1.51063269 3.45926477 -0.90414542 -2.19227174
0.0771255800 -0.00001434 -0.00003215 -0.00031611 -0.00311097 0.00222566 0.70412735 -0.16268266 -2.34427263 -2.29272978 1.87129139 1.97633528
0.0308502300 0.00000685 0.00001527 0.00015218 0.00149299 0.00688072 0.47761260 0.78241013 1.41036797 0.79735832 -2.46912400 -1.76512258
0.0123400900 -0.00000217 -0.00000485 -0.00004825 -0.00047407 -0.00232456 0.00361242 0.03277123 0.01259746 0.16394382 1.73091294 1.03018294
Th D
13151.3798000000 0.00033610 -0.00018638 0.00008076 -0.00002273 0.00003787 -0.00003614 0.00003401 -0.00001326 0.00005518 -0.00028351
5538.4255600000 0.00087744 -0.00048753 0.00020773 -0.00005794 0.00009340 -0.00010293 0.00018637 -0.00008074 0.00023428 0.00039423
2391.3622800000 0.00425555 -0.00237630 0.00103244 -0.00029088 0.00048529 -0.00045850 0.00040321 -0.00015458 0.00067381 -0.00393916
1061.9407700000 0.01729310 -0.00972280 0.00417545 -0.00116846 0.00190347 -0.00200745 0.00312235 -0.00132807 0.00411084 0.00093716
482.8046480000 0.06386037 -0.03640524 0.01584345 -0.00445968 0.00739604 -0.00716722 0.00751041 -0.00299666 0.01156639 -0.04527076
228.0968080000 0.18116517 -0.10516572 0.04553255 -0.01276297 0.02083990 -0.02175251 0.03254470 -0.01377928 0.04353150 -0.00856126
111.3763360000 0.35117624 -0.20198941 0.08829218 -0.02488660 0.04147863 -0.03982074 0.03870494 -0.01525135 0.06340736 -0.31032346
55.9376966000 0.38681517 -0.17533966 0.06848321 -0.01876059 0.03008173 -0.03605890 0.07822369 -0.03466090 0.09959965 0.24299998
28.3979883000 0.18474781 0.17421802 -0.10935095 0.03185978 -0.05013408 0.06205267 -0.15108135 0.06763793 -0.17915501 -0.62990893
14.2555086000 0.02631429 0.52470703 -0.30675441 0.09056808 -0.15819077 0.14239530 -0.05386651 0.01618091 -0.21733157 2.94758183
7.1577160200 0.00085199 0.37724552 -0.11189037 0.02523492 -0.03339150 0.08188101 -0.37218056 0.16870439 -0.32964912 -4.83235196
3.3665144700 -0.00001831 0.07007536 0.45915263 -0.16315904 0.28208264 -0.43762017 1.31172199 -0.62187717 2.16993574 4.33776026
1.5721431400 0.00003460 -0.00180030 0.55133949 -0.20283151 0.43373130 -0.30656091 -1.09454648 0.66877646 -3.23682327 -2.74485545
0.6813783600 -0.00001744 0.00109460 0.15745025 0.15842975 -0.82747682 1.37106326 -0.25469190 -0.21175936 2.85872855 1.40308683
0.2692189400 0.00001052 -0.00054800 0.00105779 0.51510719 -0.38594534 -1.12374352 1.41827833 -0.35075362 -2.25240163 -0.73826426
0.1076875800 -0.00000511 0.00026722 0.00231292 0.43833258 0.64364612 -0.17197701 -1.79938393 0.96918517 1.79410765 0.43475246
0.0430750300 0.00000256 -0.00012891 -0.00114612 0.10046090 0.31348154 0.90594377 1.10428338 -1.63206299 -1.18392541 -0.23144498
0.0172300100 -0.00000085 0.00004323 0.00039094 0.00616124 -0.00859023 -0.09867217 0.08273881 1.55978719 0.44564976 0.07793823
Th F
852.9803900000 0.00098847 -0.00014204 0.00005032 -0.00033818 0.00023473 -0.00028732 0.00068696 -0.00166438
393.9536020000 0.00389728 -0.00049180 -0.00040092 -0.00108555 0.00230701 -0.00159343 -0.00163555 0.00380586
188.8488080000 0.02109727 -0.00298212 0.00053634 -0.00702113 0.00629942 -0.00652892 0.01064489 -0.02592542
91.5402452000 0.07363268 -0.00970916 -0.00436976 -0.02201029 0.03633203 -0.02733865 -0.00853979 0.02021074
46.1892848000 0.19181264 -0.02690725 0.00274915 -0.06333174 0.06226612 -0.06136233 0.08171762 -0.19226145
23.2400892000 0.34284847 -0.04253458 -0.02297680 -0.09727708 0.17831667 -0.13817962 -0.04052055 0.01964887
11.5701321000 0.37897915 -0.04493638 0.03017381 -0.11041513 0.05553565 -0.10134365 0.35195754 -0.98603281
5.6910540700 0.22654793 0.02422342 -0.05840562 0.09180216 0.02352469 0.11071381 -0.73979161 2.57793842
2.6592708100 0.05327476 0.08827193 0.29955820 0.21935603 -0.96089780 1.04900032 0.46858182 -2.62810792
1.1935120300 0.00087745 0.23789587 -0.42964908 0.81534344 0.52231714 -1.78573563 0.08009573 1.67526865
0.4820349000 0.00057382 0.42427771 -0.68355608 -0.69054449 0.34156603 1.69512076 -0.50411032 -0.98376791
0.1928139600 -0.00028937 0.38705171 0.69014030 -0.37595098 -0.92502455 -1.27933008 0.95054999 0.71726283
0.0771255800 0.00013447 0.19546193 0.36476962 0.50679903 0.89875851 0.49916048 -1.42533028 -0.59050706
0.0308502300 -0.00004717 0.01061583 0.03953594 0.02804957 0.08005515 0.23327430 1.33697869 0.40416895
Th G
3.3665144700 0.02341560 -0.10425240 0.25704295 -0.20031299 1.43067952 -0.33636574
1.5721431400 -0.05697636 0.28790292 -0.95940418 1.29766781 -1.06394911 0.49785463
0.6813783600 -0.66556861 0.65716631 0.33482186 -1.45089389 0.51852235 -0.53612086
0.2692189400 -0.38609951 -0.71701450 0.62988885 1.22044168 -0.20529190 0.71641492
0.1076875800 -0.09298549 -0.35526413 -0.92086439 -0.69909470 -0.04792311 -1.12853674
0.0430750300 -0.01359481 -0.04102983 0.00143311 -0.12880429 0.21635727 1.26892846
Th H
0.3140887600 1.08770637 -0.50579649 0.10798273
0.1256355100 -0.21133786 1.27117928 -0.55101696
0.0502542000 0.11260422 -0.20238809 1.18192837
End

Dear Prof. Taylor, could you please help me find the errors for both?
Last edited by xiongyan21 on 17 Sep 2015, 02:44, edited 1 time in total.

taylor
Posts: 545
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First name(s): Peter
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Re: Where can ANO-rcc basis sets be ordered?

Post by taylor » 16 Sep 2015, 18:31

I am afraid I cannot give you much specific information about the problem with the Th basis set. With respect to the C basis set, compare the contraction coefficients with those for the N basis set. The problem for C was that originally both the C and N contraction coefficients were the same (and were those for N) which is not correct. If the C and N contraction coefficients are different then one can presume the basis set has been fixed. If they are the same, then it is definitely still in error. In that case, I do not know what to tell you, other than that the basis sets are erroneous and should not be used.

Best regards
Pete

xiongyan21
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Re: Where can ANO-rcc basis sets be ordered?

Post by xiongyan21 » 17 Sep 2015, 02:45

Thanks a lot.

kipeters
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Joined: 15 Dec 2013, 23:34
First name(s): Kirk
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Affiliation: Washington State University
Country: United States

Re: Where can ANO-rcc basis sets be ordered?

Post by kipeters » 17 Sep 2015, 07:21

In regards to the ANO-RCC basis set for Th, the h-type functions are completely wrong as they were incorrectly generated from the most diffuse g-type function. An approximate fix is to just use the h exponents and their contractions from the Pa atom.

best regards,

-Kirk

xiongyan21
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Re: Where can ANO-rcc basis sets be ordered?

Post by xiongyan21 » 17 Sep 2015, 15:10

Thanks very much, Dear Prof. Peterson.

jan
Posts: 11
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First name(s): Jan
Last name(s): Pavlik
Affiliation: Slovak University of Technology
Country: Slovakia

Re: Where can ANO-rcc basis sets be ordered?

Post by jan » 22 Sep 2015, 11:10

Dear Yan,

the erroneous coefficients appear to be already corrected for carbon at EMSL webpage. See also the molcas announcement on this issue here http://www.molcas.org/ANO/

Best regards

Jan

xiongyan21
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Affiliation: CENTRAL CHINA NORMAL UNIVERSITY
Country: China

Re: Where can ANO-rcc basis sets be ordered?

Post by xiongyan21 » 23 Sep 2015, 04:28

Dear Prof. Pavlik,
Thanks very much for the information.

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