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shendan1226金蟲 (初入文壇)
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[求助]
求教一個關(guān)于混合基組的問題 已有1人參與
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本人新手,最近想對一個有機金屬配合物做一些量化計算,在使用混合基組時,主要對C、H、N、Fl利用6-31g 對Ag使用lanl2dz基組,我根據(jù)網(wǎng)上前輩們的一些經(jīng)驗和教程的步驟做了,可是不管怎么樣都是錯誤的。希望有懂的前輩能夠指導(dǎo)下,不甚感激! 輸入如下: %chk=POF-Ag1.chk %mem=100MW %nprocshared=1 # opt b3lyp/gen geom=connectivity pesudo=read Title Card Required 1 1 C 0.00000000 0.00000000 0.00000000 C 0.00000000 0.00000000 1.40267354 C 1.21712220 0.00000000 -0.69674867 C 1.20858596 -0.05895766 2.10917421 H -0.92701030 0.04162384 1.93541873 (中間坐標(biāo)部分省略,主要由C、H、N、F、Ag 5種元素) 128 129 1.0 130 1.0 131 1.0 129 130 131 C H N F 0 6-31g **** Ag 0 lanl2dz **** Ag 0 lanl2dz |
木蟲 (著名寫手)
金蟲 (初入文壇)
金蟲 (初入文壇)
木蟲 (著名寫手)
金蟲 (初入文壇)
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金蟲 (初入文壇)
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您好,我把錯誤改后,出現(xiàn)一個這樣的指令,是怎么回事呢 J Value 128 in connective exceeds NMapZA= 127. Entry out of range in Rd1Con. Error termination via Lnk1e in /opt/g09/l101.exe at Thu Feb 20 17:47:23 2014. Job cpu time: 0 days 0 hours 0 minutes 0.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 |
木蟲 (著名寫手)
金蟲 (初入文壇)
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好的,麻煩您了! %chk=POF-Ag.chk %mem=100MW %nprocshared=1 # opt b3lyp/gen geom=connectivity pseudo=read Title Card Required 1 1 C 0.00000000 0.00000000 0.00000000 C 0.00000000 0.00000000 1.40267354 C 1.21712220 0.00000000 -0.69674867 C 1.20858596 -0.05895766 2.10917421 H -0.92701030 0.04162384 1.93541873 C 2.42933075 -0.07051511 0.01194310 H 1.22301358 0.04774126 -1.76566675 C 2.42204001 -0.13472719 1.41534722 H 1.20354213 -0.05365763 3.17915058 H 3.35851181 -0.08063045 -0.51854386 N 3.68257010 -0.30232358 2.16091694 H 3.48128722 -0.76823243 3.02255226 C 4.33832203 0.98442678 2.46015056 C 5.93434603 2.56760667 1.90282536 C 4.82082440 2.71670403 3.93110880 N 5.22439948 1.48034035 1.58996287 N 5.75527265 3.16443860 3.08472609 N 4.07463387 1.64831437 3.59955511 N 4.63343416 3.40472625 5.22274624 N 6.91453080 3.10550201 0.94846186 H 6.98995143 4.09518150 1.07029407 H 7.80526906 2.68086293 1.11053027 H 3.65963127 3.43919730 5.44750800 C 5.18883812 4.76616849 5.12525761 C 6.53808455 4.96210932 5.44703281 C 4.40330084 5.85538546 4.71611925 C 7.12149836 6.22473334 5.30505938 H 7.12619346 4.14046537 5.79907274 C 4.99040673 7.12752482 4.57527853 H 3.36265008 5.71855642 4.50820900 C 6.36088454 7.30041962 4.83543195 H 8.15329610 6.36689035 5.55017461 H 4.39520270 7.96043410 4.26400815 C 7.05362321 8.65738844 4.59012024 C 7.55820369 8.68471487 3.13538404 C 8.24196263 8.81528361 5.55682874 F 7.79326857 8.78756881 6.82978088 F 9.11526606 7.80375584 5.36539494 F 8.85907445 9.99294035 5.32275548 F 8.17850888 9.85967433 2.89623475 F 8.42674777 7.66961788 2.94119821 F 6.51168440 8.54880691 2.29346438 C 6.07497663 9.82978499 4.80073991 C 5.09468133 9.81407096 5.80920911 C 6.18443620 10.93448064 3.95258119 C 4.22100005 10.91208057 5.95435490 H 5.01351471 8.97310889 6.46578418 C 5.29584339 12.00172238 4.07097501 H 6.95013195 10.95897336 3.20558097 C 4.30648948 11.99138888 5.05864017 H 3.49162840 10.91926319 6.73721002 H 5.37106399 12.83337834 3.40194922 N 3.37121154 13.12606471 5.10429326 H 3.78446346 13.90582805 5.57459808 C 3.06625162 13.43349454 3.70409016 C 3.62507068 14.32060528 1.64569994 N 3.81332829 14.26925194 2.97585818 N 2.70612233 13.52865071 1.06431299 N 2.02818230 12.82038075 3.15283857 C 0.65635022 12.07866707 -0.14408690 C -0.59535517 11.74026040 -0.66227276 C 1.65814172 12.58193266 -0.98975762 C -0.77627396 11.68851472 -2.04281842 H -1.40525680 11.50460712 -0.00392509 C 1.47349651 12.53550805 -2.38113228 H 2.56139519 12.98171569 -0.57840706 C 0.29469328 11.97786500 -2.89425152 H -1.72614775 11.41081694 -2.44966333 H 2.23129215 12.90345999 -3.04088032 C 0.15668924 11.62023638 -4.37999692 C -1.32318929 11.67940800 -4.80199334 C 0.96175197 12.58061929 -5.27504931 F 2.26289457 12.54525757 -4.91691297 F 0.83966926 12.20218567 -6.56515840 F 0.48842736 13.83630935 -5.12770140 F -1.43726222 11.31123203 -6.09580266 F -2.04521668 10.83977796 -4.02985921 F -1.78438625 12.93908178 -4.65024981 C 0.70097451 10.18629343 -4.48660839 C 0.13762729 9.20234617 -5.31442575 C 1.80010183 9.87820669 -3.68036891 C 0.59223449 7.86953339 -5.20370215 H -0.63584779 9.45558261 -6.00905313 C 2.27313360 8.57519777 -3.60131866 H 2.27648030 10.65111744 -3.11417755 C 1.62763270 7.55819419 -4.29916631 H 0.14845449 7.09898656 -5.79885969 H 3.12437590 8.35064576 -2.99314989 N 2.05458282 6.17933662 -4.02905114 H 3.04845588 6.16478469 -3.91946284 C 1.67273226 5.24828140 -5.09212751 C 2.18048083 3.90156300 -6.89856595 C 0.13085831 3.70557221 -5.83442646 N 2.51381725 4.90672413 -6.07274040 N 0.45478946 4.71947845 -5.04302619 N 1.00414830 3.26853317 -6.74971748 N 3.10514623 3.49060533 -7.96486999 H 3.71935882 2.78154780 -7.61849095 H 2.58326577 3.13081421 -8.73830142 N -1.18960797 3.08835410 -5.66830891 H -1.41685077 2.55458566 -6.48283603 C -1.17245659 2.23404865 -4.46968025 C -2.00658882 1.11394304 -4.36978971 C -0.31646203 2.56595637 -3.40789231 C -2.04030009 0.37525431 -3.17653219 H -2.62093020 0.82614526 -5.19722938 C -0.34801971 1.82688699 -2.21777872 H 0.35846783 3.39050417 -3.50530824 C -1.23652823 0.75405947 -2.08813681 H -2.68388525 -0.47554273 -3.09383177 H 0.30167987 2.08610277 -1.40808726 C -1.34879113 -0.00869532 -0.75231236 C -2.41751340 0.67311733 0.12207378 F -3.60308393 0.65905000 -0.52347030 f -2.05256674 1.94993287 0.36507750 F -2.53375957 0.00805435 1.29112379 C -1.75934684 -1.46638985 -1.03192496 F -1.87307511 -2.13380554 0.13603087 F -2.94479993 -1.48406573 -1.67759672 F -0.82007197 -2.05914561 -1.79932658 N 4.42852331 15.23825126 0.82516268 H 3.89772506 15.52333664 0.02705747 H 4.67354618 16.04220216 1.36702900 C 1.91151322 12.77523540 1.83329757 N 0.91204147 11.85773323 1.28185086 H 0.06353947 11.96716773 1.79960731 Ag 2.06689805 6.20650342 -0.47812835 1 2 1.5 3 1.5 112 1.0 2 4 1.5 5 1.0 3 6 1.5 7 1.0 4 8 1.5 9 1.0 5 6 8 1.5 10 1.0 7 8 11 1.0 9 10 11 12 1.0 13 1.0 12 13 16 1.5 18 1.5 14 16 1.5 17 1.5 20 1.0 15 17 1.5 18 1.5 19 1.0 16 17 18 19 23 1.0 24 1.0 20 21 1.0 22 1.0 21 22 23 24 25 1.5 26 1.5 25 27 1.5 28 1.0 26 29 1.5 30 1.0 27 31 1.5 32 1.0 28 29 31 1.5 33 1.0 30 31 34 1.0 32 33 34 35 1.0 36 1.0 43 1.0 35 40 1.0 41 1.0 42 1.0 36 37 1.0 38 1.0 39 1.0 37 38 39 40 41 42 43 44 1.5 45 1.5 44 46 1.5 47 1.0 45 48 1.5 49 1.0 46 50 1.5 51 1.0 47 48 50 1.5 52 1.0 49 50 53 1.0 51 52 53 54 1.0 55 1.0 54 55 57 1.5 59 1.5 56 57 1.5 58 1.5 121 1.0 57 58 124 1.5 59 124 1.5 60 61 1.5 62 1.5 125 1.0 61 63 1.5 64 1.0 62 65 1.5 66 1.0 63 67 1.5 68 1.0 64 65 67 1.5 69 1.0 66 67 70 1.0 68 69 70 71 1.0 72 1.0 79 1.0 71 76 1.0 77 1.0 78 1.0 72 73 1.0 74 1.0 75 1.0 73 74 75 76 77 78 79 80 1.5 81 1.5 80 82 1.5 83 1.0 81 84 1.5 85 1.0 82 86 1.5 87 1.0 83 84 86 1.5 88 1.0 85 86 89 1.0 87 88 89 90 1.0 91 1.0 90 91 94 1.5 95 1.5 92 94 1.5 96 1.5 97 1.0 93 95 1.5 96 1.5 100 1.0 94 95 96 97 98 1.0 99 1.0 98 99 100 101 1.0 102 1.0 101 102 103 1.5 104 1.5 103 105 1.5 106 1.0 104 107 1.5 108 1.0 105 109 1.5 110 1.0 106 107 109 1.5 111 1.0 108 109 112 1.0 110 111 112 113 1.0 117 1.0 113 114 1.0 115 1.0 116 1.0 114 115 116 117 118 1.0 119 1.0 120 1.0 118 119 120 121 122 1.0 123 1.0 122 123 124 125 1.0 125 126 1.0 126 127 128 1.0 128 129 1.0 130 1.0 131 1.0 129 130 131 C H N F 0 6-31g **** Ag 0 lanl2dz **** Ag 0 lanl2dz |
木蟲 (著名寫手)
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