| 查看: 5288 | 回復(fù): 10 | ||
shendan1226金蟲 (初入文壇)
|
[求助]
求教一個(gè)關(guān)于混合基組的問題 已有1人參與
|
|
本人新手,最近想對(duì)一個(gè)有機(jī)金屬配合物做一些量化計(jì)算,在使用混合基組時(shí),主要對(duì)C、H、N、Fl利用6-31g 對(duì)Ag使用lanl2dz基組,我根據(jù)網(wǎng)上前輩們的一些經(jīng)驗(yàn)和教程的步驟做了,可是不管怎么樣都是錯(cuò)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)
![]() |
金蟲 (初入文壇)
|
您好,我把錯(cuò)誤改后,出現(xiàn)一個(gè)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)
|
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)
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 一志愿天津大學(xué)化學(xué)工藝專業(yè)(081702)315分求調(diào)劑 +3 | yangfz 2026-03-17 | 3/150 |
|
|---|---|---|---|---|
|
[考研] 301求調(diào)劑 +3 | yy要上岸呀 2026-03-17 | 3/150 |
|
|
[考研] 283求調(diào)劑 +3 | 聽風(fēng)就是雨; 2026-03-16 | 3/150 |
|
|
[考研] 一志愿華中師范071000,325求調(diào)劑 +6 | RuitingC 2026-03-12 | 6/300 |
|
|
[基金申請(qǐng)]
NSFC申報(bào)書里申請(qǐng)人簡(jiǎn)歷中代表性論著還需要在申報(bào)書最后的附件里面再上傳一遍嗎
20+5
|
NSFC2026我來(lái)了 2026-03-10 | 14/700 |
|
|
[考研] 327求調(diào)劑 +6 | 拾光任染 2026-03-15 | 11/550 |
|
|
[考博] 東華理工大學(xué)化材專業(yè)26屆碩士博士申請(qǐng) +6 | zlingli 2026-03-13 | 6/300 |
|
|
[考研] 26考研一志愿中國(guó)石油大學(xué)(華東)305分求調(diào)劑 +3 | 嘉年新程 2026-03-15 | 3/150 |
|
|
[考研] 328求調(diào)劑 +3 | 5201314Lsy! 2026-03-13 | 6/300 |
|
|
[考研] 學(xué)碩285求調(diào)劑 +13 | Wisjxn 2026-03-12 | 46/2300 |
|
|
[基金申請(qǐng)]
有必要更換申報(bào)口嗎
20+3
|
fannyamoy 2026-03-11 | 3/150 |
|
|
[考研] 341求調(diào)劑 +3 | 番茄頭--- 2026-03-10 | 3/150 |
|
|
[考研] 材料工程調(diào)劑 +9 | 咪咪空空 2026-03-12 | 9/450 |
|
|
[考研] [0860]321分求調(diào)劑,ab區(qū)皆可 +4 | 寶貴熱 2026-03-13 | 4/200 |
|
|
[考研] 329求調(diào)劑 +3 | miaodesi 2026-03-12 | 4/200 |
|
|
[考研] 求調(diào)劑 +5 | 一定有學(xué)上- 2026-03-12 | 5/250 |
|
|
[考研] 材料301分求調(diào)劑 +5 | Liyouyumairs 2026-03-12 | 5/250 |
|
|
[考研] 0817化學(xué)工程與技術(shù)考研312分調(diào)劑 +3 | T123 tt 2026-03-12 | 3/150 |
|
|
[考研] 070303一志愿西北大學(xué)學(xué)碩310找調(diào)劑 +3 | d如愿上岸 2026-03-13 | 3/150 |
|
|
[考博] 2026年博士申請(qǐng) +3 | QwQwQW10 2026-03-11 | 3/150 |
|