| 5 | 1/1 | 返回列表 |
| 查看: 5292 | 回復: 10 | |||
| 當前只顯示滿足指定條件的回帖,點擊這里查看本話題的所有回帖 | |||
[求助]
求教一個關于混合基組的問題 已有1人參與
|
|||
|
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,我根據網上前輩們的一些經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 |
|
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] 302求調劑 +5 | 呼呼呼。。。。 2026-03-17 | 5/250 |
|
|---|---|---|---|---|
|
[考研] 材料,紡織,生物(0856、0710),化學招生啦 +3 | Eember. 2026-03-17 | 7/350 |
|
|
[考研] 材料專碩306英一數二 +7 | z1z2z3879 2026-03-16 | 9/450 |
|
|
[碩博家園] 湖北工業(yè)大學 生命科學與健康學院-課題組招收2026級食品/生物方向碩士 +3 | 1喜春8 2026-03-17 | 5/250 |
|
|
[考研] 302求調劑 +9 | 負心者當誅 2026-03-11 | 9/450 |
|
|
[考研] 化學工程321分求調劑 +11 | 大米飯! 2026-03-15 | 14/700 |
|
|
[考研] 26考研求調劑 +6 | 丶宏Sir 2026-03-13 | 6/300 |
|
|
[考研] 275求調劑 +4 | 太陽花天天開心 2026-03-16 | 4/200 |
|
|
[考研] 327求調劑 +6 | 拾光任染 2026-03-15 | 11/550 |
|
|
[考研] 294求調劑 +3 | Zys010410@ 2026-03-13 | 4/200 |
|
|
[考研] 085601材料工程315分求調劑 +3 | yang_0104 2026-03-15 | 3/150 |
|
|
[考研] 331求調劑(0703有機化學 +5 | ZY-05 2026-03-13 | 6/300 |
|
|
[考研] 材料專碩288分求調劑 一志愿211 +4 | 在家想你 2026-03-11 | 4/200 |
|
|
[考研] 337一志愿華南理工0805材料求調劑 +7 | mysdl 2026-03-11 | 9/450 |
|
|
[考研] 求材料調劑 +5 | 隔壁陳先生 2026-03-12 | 5/250 |
|
|
[考研] [0860]321分求調劑,ab區(qū)皆可 +4 | 寶貴熱 2026-03-13 | 4/200 |
|
|
[考研] 0856材料與化工301求調劑 +5 | 奕束光 2026-03-13 | 5/250 |
|
|
[考研] 求b區(qū)學校調劑 +3 | 周56 2026-03-11 | 3/150 |
|
|
[考研] 求調劑 +3 | 程雨杭 2026-03-12 | 3/150 |
|
|
[考研] 材料301分求調劑 +5 | Liyouyumairs 2026-03-12 | 5/250 |
|