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1015780238鐵蟲 (初入文壇)
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[求助]
IRC計(jì)算只算了一步就正常結(jié)束了 已有1人參與
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本人剛剛開始學(xué)用量子化學(xué)軟件，想問一下大家，我用高斯做IRC計(jì)算。為什么只算了一步就正常結(jié)束了？輸入文件和輸出文件見附件，謝謝大家！ |
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2019-10-12 16:42:03, 129.62 K
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1015780238
鐵蟲 (初入文壇)
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|
# 5d 7f # irc=(forward,calcfc,maxpoints=50,lqa,stepsize=20) b3lyp/genecp int=(finegrid,acc2e=10) iop(1/8=4) Title Card Required -1 1 C -1.54888900 1.80899800 0.45270300 C -2.05531800 3.23424400 0.79520400 H -2.58613300 3.68032300 -0.05360800 H -1.21315000 3.88770200 1.05051800 H -2.74001300 3.22334300 1.65070900 C -0.91675200 1.26140200 1.76644900 H -0.22846000 2.02791500 2.14329300 H -1.71256600 1.18393600 2.51768500 C -0.53305700 2.02342700 -0.71529900 H -1.08411200 2.49504700 -1.53871200 H 0.22630000 2.74203900 -0.38714200 C -2.73689500 0.92546500 -0.03158800 H -2.42000400 -0.12047700 -0.06195600 P 0.15592100 -0.29778700 1.88792500 P 0.47914800 0.58952500 -1.34202400 Ni 1.91150300 -0.06656000 0.41089400 C -0.99622000 -1.74834400 1.88406400 C -0.49121900 -2.94043200 1.33801700 C -2.29875100 -1.74471800 2.41199600 C -1.27185500 -4.09941200 1.32046800 H 0.50379500 -2.95143300 0.90083300 C -3.07869600 -2.90234300 2.38818900 H -2.71277800 -0.83920100 2.84690900 C -2.56496100 -4.08284100 1.84417600 H -0.86353300 -5.00528700 0.88045000 H -4.09049900 -2.87747500 2.78446100 H -3.17659400 -4.98174800 1.82210100 C 0.55036700 -0.10711300 3.69806800 C -0.00808800 -0.90264500 4.70831800 C 1.46533800 0.89466000 4.06560000 C 0.32599200 -0.69249400 6.04924900 H -0.70385400 -1.69522200 4.45540600 C 1.78845700 1.11175100 5.40394700 H 1.94793500 1.49052900 3.29723900 C 1.21958100 0.31780900 6.40277200 H -0.11570200 -1.32484300 6.81610300 H 2.50178900 1.89001600 5.66356700 H 1.48039500 0.47928900 7.44603900 C 1.46193200 1.29379000 -2.73754500 C 2.51656800 0.50459100 -3.22677800 C 1.20239800 2.53199500 -3.33973000 C 3.28340100 0.94957400 -4.30413900 H 2.75850200 -0.44906000 -2.76411900 C 1.97516100 2.97452600 -4.41653400 H 0.40989600 3.17400400 -2.96632100 C 3.01596400 2.18302400 -4.90350800 H 4.09812600 0.32710800 -4.66453700 H 1.76568000 3.94235300 -4.86667700 H 3.61915100 2.52832900 -5.74021500 C -0.75412400 -0.41666900 -2.31627600 C -0.87738500 -1.79110200 -2.07929700 C -1.53527300 0.16245200 -3.33281100 C -1.76742300 -2.56758100 -2.82914400 H -0.25030800 -2.26026100 -1.33280300 C -2.43094500 -0.60762700 -4.07362200 H -1.42940100 1.21938900 -3.56410600 C -2.54940600 -1.97969700 -3.82237300 H -1.82466000 -3.63598400 -2.64010400 H -3.02481700 -0.14259900 -4.85743300 H -3.23453100 -2.58443700 -4.41242200 C 5.76164100 -0.48801900 2.02916200 C 4.63793900 -0.02146100 1.33895000 C 3.36071300 -0.56882300 1.55744700 C 3.26833600 -1.62284300 2.48155800 C 4.38753700 -2.09681900 3.17279600 C 5.64163000 -1.52463900 2.95644300 H 6.73660100 -0.04503700 1.82918300 H 4.75301200 0.76363000 0.59828800 H 2.31331300 -2.10964100 2.66378100 H 4.27583200 -2.92182800 3.87460000 H 6.51517300 -1.89166700 3.49223300 O 1.93211900 -2.20585300 -0.67242800 S 2.95735200 -3.14745600 -1.23766500 O 3.55601400 -4.07231700 -0.26459600 O 3.85021000 -2.53179400 -2.23808600 C 1.86153800 -4.26397200 -2.26085900 F 2.53812900 -5.33190400 -2.71480100 F 1.34851200 -3.61951000 -3.32560100 F 0.81577600 -4.72407000 -1.52884100 H -2.99406100 1.20167100 -1.05982400 P -4.29915400 0.96968100 1.02537500 C -5.28065000 2.34111700 0.22875300 C -5.74743100 3.38111700 1.04558200 C -5.59734500 2.37448200 -1.13911400 C -6.49924500 4.43235200 0.51374600 H -5.51499800 3.36743600 2.10780000 C -6.34706800 3.42203500 -1.67422500 H -5.26689100 1.56922800 -1.79032300 C -6.79898700 4.45562300 -0.84851200 H -6.84858200 5.23104800 1.16362800 H -6.58233700 3.43097100 -2.73584500 H -7.38326800 5.27186400 -1.26617900 C -5.24296000 -0.49454300 0.38305000 C -6.38610500 -0.86735700 1.11252400 C -4.89817700 -1.25459600 -0.74474400 C -7.16916100 -1.95269900 0.72086000 H -6.66117500 -0.30054000 1.99968700 C -5.67564500 -2.34961400 -1.13126700 H -4.01929100 -1.01133300 -1.33172400 C -6.81348600 -2.70065900 -0.40454800 H -8.05044200 -2.22043500 1.29909400 H -5.38114200 -2.92683700 -2.00393800 H -7.41537000 -3.55402800 -0.70723700 O 2.70086300 1.61323600 -0.12206700 C 2.81870900 2.61476400 0.81925200 H 3.43198900 2.30446200 1.69005700 H 1.83758800 2.92339800 1.25427900 C 3.45952100 3.88002100 0.24777500 C 4.04533500 3.87885000 -1.02233200 C 3.48842200 5.06279000 1.00018100 C 4.64739600 5.03512300 -1.52675300 H 4.01228500 2.96160200 -1.59992800 C 4.08971700 6.21806000 0.50043200 H 3.03244600 5.07648300 1.99015000 C 4.67379500 6.20823900 -0.77019300 H 5.09592300 5.01753900 -2.51801300 H 4.10180100 7.12664500 1.09966500 H 5.14206100 7.10762100 -1.16474600 C H O P S F 0 6-31g* **** Ni 0 sdd **** Ni 0 sdd 這個是輸入文件 |
2樓2019-10-12 16:47:40
lhjms
至尊木蟲 (職業(yè)作家)
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3樓2019-10-12 18:18:32
1015780238
鐵蟲 (初入文壇)
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- 專業(yè): 理論和計(jì)算化學(xué)
|
您好，過渡態(tài)的輸出文件上傳到附件啦，輸入文件見下 # 5d 7f # opt(TS,calcfc,noeigentest) freq b3lyp/genecp iop(1/8=4) int(finegrid,acc2e=10) Title Card Required -1 1 C -1.55070500 1.71659000 0.86612100 C -2.18419900 3.03141800 1.37142900 H -2.74835200 3.52666700 0.57161300 H -1.40461600 3.71807500 1.72156900 H -2.87289600 2.84267200 2.20442500 C -0.90261100 1.04655800 2.09973900 H -0.19074700 1.74628100 2.55920100 H -1.69368800 0.85682400 2.84011800 C -0.55568000 2.13714100 -0.25059200 H -1.11108600 2.75496600 -0.97073700 H 0.24231800 2.76467100 0.16833800 C -2.62419300 0.80019700 0.25030200 H -2.19679300 -0.19297300 0.07351400 P 0.11636000 -0.56597500 1.91729600 P 0.38932000 0.77117100 -1.15872300 Ni 1.84223100 -0.17160200 0.43972700 C -1.16530700 -1.92591600 1.73861100 C -0.90845400 -2.90826500 0.77026500 C -2.33364900 -1.99922900 2.51238300 C -1.82843100 -3.94241100 0.56541200 H 0.01329200 -2.85423000 0.18932300 C -3.24449200 -3.03955900 2.30988800 H -2.53532700 -1.24566800 3.27049900 C -2.99494500 -4.00777700 1.33170800 H -1.62924400 -4.69242400 -0.19452600 H -4.15647700 -3.08177400 2.89878400 H -3.71639300 -4.80170300 1.16125600 C 0.66978600 -0.73807800 3.70217300 C 0.30554700 -1.80943700 4.52646200 C 1.60500400 0.19960400 4.16896200 C 0.86054600 -1.93343600 5.80448700 H -0.39317400 -2.55888600 4.16673300 C 2.14948200 0.07971200 5.44672600 H 1.94305700 0.99241400 3.50424100 C 1.77899400 -0.98978500 6.26867700 H 0.58018500 -2.77529200 6.43129300 H 2.88322600 0.80316200 5.78869200 H 2.21774200 -1.09534000 7.25650200 C 1.38549300 1.71923900 -2.42823900 C 2.64347800 1.19879800 -2.76202000 C 0.93288000 2.89553000 -3.03610100 C 3.43613100 1.85347700 -3.70684900 H 3.01841600 0.30771900 -2.26228000 C 1.73419300 3.55364000 -3.97531200 H -0.03300200 3.31930700 -2.77099500 C 2.98583300 3.03144500 -4.31279200 H 4.41035400 1.44286700 -3.95261100 H 1.38272300 4.47358200 -4.43477000 H 3.60942200 3.54357000 -5.04052200 C -0.89827900 -0.03119500 -2.28899500 C -0.85884800 -1.42199500 -2.45955500 C -1.83891800 0.72031600 -3.01128900 C -1.75230300 -2.05092700 -3.33474100 H -0.10287800 -1.99558700 -1.92949900 C -2.73868100 0.09096300 -3.87510000 H -1.87045300 1.80306600 -2.90298500 C -2.69505100 -1.29872500 -4.03961100 H -1.69632000 -3.12795100 -3.46758500 H -3.46462800 0.68293100 -4.42602200 H -3.38895800 -1.78666400 -4.71867800 C 5.65400300 -0.87775600 2.09790400 C 4.57209400 -0.27304400 1.44663700 C 3.30220500 -0.87449400 1.46026700 C 3.15534700 -2.11122500 2.11551100 C 4.23718100 -2.71635600 2.76348400 C 5.48891400 -2.09393400 2.76722700 H 6.63273200 -0.40321800 2.06602500 H 4.71335200 0.64552700 0.88473700 H 2.19137800 -2.61868500 2.10671500 H 4.10124000 -3.67666300 3.25562000 H 6.33134900 -2.56249900 3.27003800 O 1.76963000 -2.13043800 -0.94101400 S 3.18076400 -2.70730800 -1.63724500 O 3.71292200 -4.14351600 -1.08476500 O 4.28510000 -1.56380800 -2.00885100 C 2.39254000 -3.15169100 -3.43195900 F 3.30466500 -3.78638800 -4.25090900 F 1.97016900 -1.99590800 -4.05964900 F 1.29476500 -3.98463100 -3.27816800 H -2.93697000 1.19637200 -0.72299700 P -4.20175800 0.53973600 1.29169800 C -5.25564700 1.94106200 0.56955100 C -5.78201400 2.90991700 1.43362200 C -5.50416000 2.04837000 -0.80695900 C -6.53541500 3.97625600 0.93252000 H -5.59088800 2.82929900 2.50088200 C -6.25768800 3.11173200 -1.30947500 H -5.11334300 1.29139700 -1.48537100 C -6.77251300 4.07926200 -0.44018100 H -6.93313400 4.72440400 1.61197000 H -6.44387200 3.18556200 -2.37699900 H -7.35558500 4.90733200 -0.83195200 C -4.96329400 -0.89737600 0.33293600 C -6.14401600 -1.45420100 0.85261600 C -4.40570500 -1.45560200 -0.82620900 C -6.75168900 -2.54697600 0.23318800 H -6.57833700 -1.03254000 1.75650400 C -5.01101200 -2.55654200 -1.44165700 H -3.49295800 -1.05597200 -1.25945600 C -6.18186300 -3.10550200 -0.91587300 H -7.66308500 -2.96669000 0.64960700 H -4.55291500 -2.98139200 -2.33050600 H -6.64607000 -3.96316700 -1.39373300 O 2.67075100 1.54539500 0.13251700 C 2.72170600 2.39672600 1.26199400 H 3.47754200 2.05518100 1.99937300 H 1.75547700 2.40822600 1.82029200 C 3.02276800 3.82603200 0.85866200 C 3.27501700 4.15118600 -0.47979700 C 3.03556400 4.84806300 1.82021100 C 3.53273500 5.47478000 -0.84852900 H 3.26316100 3.34823900 -1.20929000 C 3.29564900 6.16980500 1.45385900 H 2.83978700 4.60053600 2.86282700 C 3.54451800 6.48837700 0.11375500 H 3.72318100 5.71082100 -1.89253700 H 3.30313900 6.95112800 2.20983500 H 3.74490900 7.51700400 -0.17427400 C H O P S F 0 6-31g* **** Ni 0 sdd **** Ni 0 sdd |
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歡迎監(jiān)督和反饋：小木蟲僅提供交流平臺，不對該內(nèi)容負(fù)責(zé)。
本內(nèi)容由用戶自主發(fā)布，如果其內(nèi)容涉及到知識產(chǎn)權(quán)問題，其責(zé)任在于用戶本人，如對版權(quán)有異議，請聯(lián)系郵箱：xiaomuchong@tal.com - 附件 1 : TS_sjsz_6.log
2019-10-12 19:07:59, 19.63 M
4樓2019-10-12 19:09:30
paramecium86
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【答案】應(yīng)助回帖
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感謝參與，應(yīng)助指數(shù) +1
1015780238: 金幣+5, ★★★很有幫助 2019-10-13 18:23:35
感謝參與，應(yīng)助指數(shù) +1
1015780238: 金幣+5, ★★★很有幫助 2019-10-13 18:23:35
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大部分這種情形是因?yàn)檫^渡態(tài)優(yōu)化不夠精確。嘗試用現(xiàn)有過渡態(tài)結(jié)構(gòu) 用calcall 替換 calcfc再算一次TS的結(jié)構(gòu)。然后再計(jì)算IRC可能就能解決。 另外 int(finegrid,acc2e=10) g09這是默認(rèn)的 不需要加的。如果為了增加精度 應(yīng)該用 int(ultrafinegrid,acc2e=12) 。當(dāng)然其實(shí)對于 b3lyp來說增加格點(diǎn)用處沒有那么大 積分精度增加倒是可以幫住收斂。 |
5樓2019-10-13 01:16:32
1015780238
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6樓2019-10-13 16:25:51
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