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zhouru0630

银虫 (初入文坛)

应助: 0 (幼儿园)
金币: 372.5
帖子: 23
在线: 88.7小时
虫号: 1329648
注册: 2011-06-23
性别: GG
专业: 凝聚态物性 II ：电子结构

[求助] 高斯09寻找过渡态，急需帮助，十分感谢

各位前辈，恳请大家多多帮助。如果表述有什么不清楚的地方，请随时告知哈。谢谢
下面的结构是我的基础结构（complex），其中1号Mn是3价的，2号Mn是4价的，每个Mn旁边都一个配体水。我想找一个醋酸根取代一个Mn旁边的配体水的过渡态，可是一个都找不到。尝试了ts的方法，我自己设计的ts结构是一个六元环的结构，如下的ts结构。不知道这种六元环的结构是合理的吗？（我比较傻的对这个猜测的ts结构没有优化，就算了一下频率，只有一个虚频，而且振动方向对应着取代反应的成断键，感觉应该还是有些靠谱的。可是一用ts方法进行过渡态优化的时候醋酸根就会和Mn原子连上，虚频也变了）。因为之前从没算过过渡态，后来尝试用qst3的方法，感觉也是一头雾水。恳请各位前辈给指调明路，十分感谢！

（complex）
3 2
Mn             -1.12334000 0.00185400 0.61431900
Mn                1.31636300 0.00351200 -0.58131700
O                -0.35867700 0.00586600 -1.09143600
O                0.67071600 0.00011400 1.04360500
O                -1.46711200 0.00675300 2.71027200
O                1.85023300 0.00828800 -2.62270800
N                -1.83313200 -2.16576500 0.73532600
N                -3.09747800 -0.00502100 -0.12647800
N                -1.84747100 2.16631200 0.72834700
N                1.76520000 -1.99452800 -0.62427100
N                3.23842700 0.00022500 0.02852700
N                1.76870600 2.00088200 -0.61379300
C                -3.02462700 -2.39354900 0.11122500
C                -3.67334000 -1.19334900 -0.46131500
C                -4.83832500 -1.22202800 -1.23766300
C                -5.41336500 -0.01541000 -1.64643400
C                -4.84427800 1.19650300 -1.24508700
C                -3.67927500 1.17836600 -0.46841500
C                -3.03738000 2.38513400 0.09805800
C                3.00421100 -2.33677300 -0.13358100
C                3.81673900 -1.19200100 0.31398900
C                5.06881000 -1.22232900 0.93815800
C                5.68887700 -0.00514500 1.25447900
C                5.07081300 1.21476900 0.94483200
C                3.81871000 1.18991600 0.32048500
C                3.00816500 2.33843700 -0.12099300
C                0.96399800 -2.93660900 -1.16622800
C                3.43256000 -3.66490800 -0.15515500
C                1.35548400 -4.27699500 -1.22880900
C                2.59915700 -4.64708400 -0.70747700
C                0.96926200 2.94713200 -1.15104600
C                3.43874100 3.66593500 -0.13545300
C                1.36302500 4.28717400 -1.20646300
C                2.60714300 4.65241800 -0.68279800
C                -1.21982800 -3.17389000 1.39385700
C                -3.60790800 -3.66715300 0.11247900
C                -2.96650200 -4.71208300 0.78776000
C                -1.75835400 -4.46205800 1.44850200
C                -3.62585200 3.65632400 0.08856300
C                -1.24138000 3.18107000 1.38338500
C                -1.78548400 4.46731200 1.42757000
C                -2.99161200 4.70822700 0.75979400
H                -5.29409900 -2.16097300 -1.52222200
H                -5.30479900 2.13138100 -1.53530000
H                5.55412300 -2.15901600 1.18082200
H                5.55767000 2.14930700 1.19263500
H                2.72759700 0.00921300 -3.04467500
H                1.12298100 0.01014200 -3.27143000
H                -0.71977700 -0.00240200 3.33440800
H                -2.32793000 0.01626100 3.16463900
H                -6.30841300 -0.01948300 -2.25755500
H                6.65670900 -0.00727700 1.74244900
H                0.69919000 -5.00868100 -1.68325300
H                2.92722700 -5.67954400 -0.74357700
H                4.40995100 -3.93281100 0.22657600
H                0.01223200 -2.59270100 -1.54716500
H                0.70809800 5.02234500 -1.65723700
H                2.93695000 5.68450300 -0.71331800
H                4.41646900 3.93020600 0.24794400
H                0.01705400 2.60677200 -1.53405500
H                -3.41465200 -5.69875100 0.81223400
H                -1.25165300 -5.24285100 2.00260300
H                -1.28454200 5.25360700 1.97912900
H                -3.44379900 5.69322300 0.77585200
H                -4.55864600 -3.84619000 -0.37298300
H                -0.28778400 -2.92774000 1.88816500
H                -4.57511700 3.82838700 -0.40224200
H                -0.31075600 2.94187900 1.88373000

猜测的ts结构：
#p freq=noraman ub3lyp/3-21g  scf(maxcycle=300)

2 8
Mn                0.99600100 -0.00142200 0.28129700
Mn             -1.51136400 -0.00076300 -0.80619500
O                0.13277600 0.02053700 -1.40518600
O                -0.82216400 -0.06990700 0.76588000
O                3.45206400 0.05322900 1.58323100
O                -2.14740300 0.01468500 -2.84578900
N                1.70186100 2.15975700 0.27282700
N                2.83793000 0.00370700 -0.74613000
N                1.70310300 -2.14573100 0.27451100
N                -1.93571600 1.96670000 -0.80117400
N                -3.39106700 -0.00164100 -0.10053300
N                -1.92725200 -1.96225100 -0.83350100
C                2.79667200 2.38207400 -0.49846500
C                3.35767600 1.17995900 -1.15668800
C                4.39974600 1.21195100 -2.09009100
C                4.91029200 0.00273700 -2.57972000
C                4.39655300 -1.20333100 -2.09862800
C                3.35976700 -1.17746400 -1.16566700
C                2.79374600 -2.37714300 -0.49956400
C                -3.14381200 2.32565800 -0.25274000
C                -3.94478300 1.18348700 0.22913700
C                -5.15548100 1.20656800 0.92150100
C                -5.75247900 -0.01587600 1.25949000
C                -5.15139700 -1.23101100 0.90645700
C                -3.93875200 -1.19355500 0.21422000
C                -3.13408700 -2.32615900 -0.28332800
C                -1.14257700 2.89923700 -1.37624300
C                -3.54976200 3.65549900 -0.24768700
C                -1.51837700 4.24254700 -1.41409800
C                -2.72997100 4.62502400 -0.83232300
C                -1.13177800 -2.87790500 -1.41183300
C                -3.53225000 -3.66106900 -0.28653700
C                -1.49753400 -4.22863800 -1.45469000
C                -2.70583900 -4.62225500 -0.88177600
C                1.17124700 3.16588200 0.99565200
C                3.37292900 3.65370500 -0.57961900
C                2.82186100 4.70230300 0.16145800
C                1.70515700 4.45565800 0.96774900
C                3.36436200 -3.65121300 -0.58506000
C                1.16849400 -3.15311600 1.00215100
C                1.69981900 -4.44091300 0.97602700
C                2.80926600 -4.69400400 0.16525000
H                4.81049600 2.15046900 -2.43604500
H                4.80647600 -2.14158900 -2.44648600
H                -5.62436300 2.13974700 1.20388400
H                -5.61599300 -2.16986200 1.17733700
H                -3.04130400 0.22120600 -3.26777700
H                -1.42418100 0.01296100 -3.52200600
H                3.12483400 -0.00340900 2.56897100
H                4.45530500 -0.13263300 1.60554300
H                5.70364000 0.00574500 -3.31143500
H                -6.68968600 -0.02354300 1.80732500
H                -0.86801500 4.96581400 -1.88700000
H                -3.04168600 5.66145700 -0.84999300
H                -4.50554300 3.93471200 0.18075000
H                -0.21865800 2.52943200 -1.79168500
H                -0.84651600 -4.94567600 -1.93845200
H                -3.00967200 -5.66086100 -0.90039100
H                -4.48144900 -3.95050500 0.14189700
H                -0.20429400 -2.50959300 -1.83239200
H                3.26510700 5.68865100 0.11866700
H                1.27390100 5.24111600 1.57373600
H                1.26400400 -5.22215300 1.58908600
H                3.24880700 -5.68258400 0.12883000
H                4.25303800 3.82512400 -1.18713000
H                0.31725100 2.91967500 1.61139700
H                4.23730600 -3.83113100 -1.19477900
H                0.31423700 -2.89044700 1.61389800
C                1.34500500 -0.02113800 3.93392900
O                2.55470800 -0.10149500 4.30544000
O                0.95783800 0.06202400 2.66014500
C                0.18076200 -0.01704300 4.94018800
H                -0.42883800 0.87853200 4.79033200
H                -0.45814300 -0.89278500 4.76762400
H                0.57662500 -0.04236500 5.96623100

用ts方法优化的命令行#p opt=(ts,calcfc,noeigentest) freq=noraman ub3lyp/3-21g scf(maxcycle=300)
尝试了固定原子，用iop(1/8=7)缩小步长的方法，都不行。不知道是不是哪里出了错。

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