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标题: 过渡态不收敛，结构偏向于反应物构型 [打印本页]

作者
Author: 小笑笑 时间: 2024-12-27 11:23
标题: 过渡态不收敛，结构偏向于反应物构型
你好，在进行过渡态优化中，过渡态不收敛，且优化构型偏向于反应物的的优化构型，请问可以采取那些方法获取最终的过渡态构型？
输入文件：
# opt=(Cartesian,calcfc,ts,noeigen,maxcycle=120)  freq b3lyp/genecp em=gd3bj

[P-B-P]-C3-TS1

0 1
Ir                0.93967500 -0.04365600 -0.06926600
P                1.16771700 2.29908500 0.27377200
P                0.87186100 -2.31621300 -0.70578800
N                -1.96645300 1.06007900 -0.61475000
B                -1.10619102 -0.07255199 0.12716135
N                -2.02275800 -0.86632700 0.64260300
C                -3.33810200 -0.45212900 0.40954100
C                -4.55350200 -1.01640500 0.79163400
H                -4.59003700 -1.95046400 1.35454000
C                -5.73771100 -0.35256100 0.43640700
H                -6.69844000 -0.77838100 0.73175900
C                -5.70123100 0.84470300 -0.28578400
H                -6.63390700 1.34819100 -0.54693200
C                -4.48013900 1.41124500 -0.68233200
H                -4.46005200 2.34662500 -1.24381300
C                -3.30143800 0.75121600 -0.33953600
C                -1.58457500 2.19468600 -1.43064700
H                -2.37225100 2.38984600 -2.17474400
H                -0.68375600 1.91053700 -1.99268700
C                -1.31038700 3.46914100 -0.62252300
H                -2.26028500 3.89368300 -0.25691500
H                -0.87062800 4.21924000 -1.30146500
C                -0.39147100 3.25387800 0.58700200
H                -0.92383400 2.69746300 1.37484100
H                -0.09697500 4.22568700 1.01551700
C                -1.71597000 -2.14942100 1.23858600
H                -2.45675000 -2.38390000 2.01857900
H                -0.75067800 -2.06538400 1.75315900
C                -1.66715800 -3.29625500 0.21572400
H                -2.69056800 -3.53528400 -0.11710900
H                -1.28490900 -4.19594200 0.72682900
C                -0.81990700 -3.00391500 -1.03369200
H                -1.32501800 -2.26576000 -1.67617700
H                -0.69919300 -3.92601600 -1.62544700
C                1.78639000 -2.59281500 -2.26962700
H                1.79034700 -3.66071700 -2.53650600
H                1.32060600 -2.00340500 -3.07148400
H                2.81127500 -2.23764700 -2.09245800
C                1.64632800 -3.49760000 0.46544700
H                1.60785600 -4.52192700 0.06428400
H                2.68528600 -3.16656300 0.59828600
H                1.13109900 -3.46574900 1.43531000
C                2.03956500 3.15279100 -1.09477700
H                1.52158200 2.97267400 -2.04630100
H                2.10478200 4.23371500 -0.89708500
H                3.04830600 2.70898200 -1.12333200
C                2.19264000 2.70061400 1.74265200
H                3.16247200 2.20071200 1.60080800
H                2.33464800 3.78898700 1.82686900
H                1.70013100 2.32181100 2.64997500
H                0.63736200 0.26001500 -1.65196400
C                1.20393800 -0.44255100 1.80451100
O                1.28200500 -0.69146000 2.92539600
H                2.41323402 -0.04046452 -0.37230561
C                4.03877277 0.36692496 -0.53356020
O                4.35654449 -0.83722874 -0.61286602
O                4.31903798 1.57799878 -0.42398818

P N C H O B 0
cc-pVDZ

作者
Author: Hedonism 时间: 2024-12-27 11:58
过渡态的初猜可以往产物方向上摆一点，opt中的cartesian和maxcycle=120可以去掉

还可以试试用柔性扫描找过渡态
详谈使用Gaussian做势能面扫描http://sobereva.com/474

作者
Author: sobereva 时间: 2024-12-27 12:54
Ir的基组、赝势都没定义，当前计算毫无意义，认真看
详解Gaussian中混合基组、自定义基组和赝势基组的输入
http://sobereva.com/60

另外，cc-pVDZ给DFT用不是好选择，仔细看
谈谈量子化学中基组的选择
http://sobereva.com/336（http://bbs.keinsci.com/thread-3545-1-1.html）

欢迎光临计算化学公社 (http://bbs.keinsci.com/)