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[交流]
IRC只算了一步就结束了
我在对一个过渡态进行IRC计算时,总是只算一个点就结束了,我也不知道问题出在哪里,调了步长也不行。本人刚刚开始接触科研,想问一下看计算化学的文献时该怎么选择,文章好多,不知道哪些才是对自己有用的。请大家帮帮忙,谢谢
输入文件:
# 5d 7f
# irc=(forward,calcfc,maxpoints=50,stepsize=10,maxcyc=100) b3lyp/genecp
int=(finegrid,acc2e=10) iop(1/8=6)
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
输出文件见附件 |
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- 附件 1 : IRC_sjsz_6_forward.log
2019-10-22 09:28:30, 2.07 M
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