计算化学公社

标题: 高斯16用GIC扫描三个反应坐标失败 [打印本页]

作者
Author: 澄海霸王龙 时间: 2022-12-5 11:16
标题: 高斯16用GIC扫描三个反应坐标失败
各位老师，大家好。我最近在用GIC扫描一个四元环的过渡态，我自己之前扫了这个过渡态的两个键是成功的，但是同时扫三个键，发现扫了很久log文件越来越大，可是却看不到构象，请问这是为什么呢？
以下是我的输入文件：
%chk=s-4.chk
%nprocshared=28
%mem=128GB
# opt=(addgic,gdiis,maxstep=5,notrust,loose) b3lyp/genecp int=fine scf=xqc

Molecule Name

1 4
N                -0.28244000 1.50563000 -1.16058000
N                -2.38454000 0.59280000 0.55709000
N                -1.66567000 -1.54213000 -0.98569000
O                -0.51502000 -1.18146000 1.66479000
O                1.20448000 -0.55766000 -0.43972000
C                0.34003000 0.71052000 3.74447000
H                -0.50441000 1.27803000 4.15688000
H                1.01360000 0.44975000 4.56250000
H                -0.02082000 -0.20313000 3.27200000
Fe             -0.36661000 -0.06476000 0.24940000
C                1.06491000 1.54630000 2.72734000
C                2.18860000 2.31492000 3.13829000
H                2.48825000 2.26886000 4.17600000
C                2.88599000 3.06837000 2.23114000
H                3.75737000 3.63907000 2.53076000
C                2.48113000 3.08641000 0.86976000
C                3.20649000 3.77528000 -0.13505000
H                4.08004000 4.35044000 0.14733000
C                2.80625000 3.69085000 -1.44769000
H                3.35898000 4.20277000 -2.22484000
C                1.66231000 2.93547000 -1.79993000
H                1.38180000 2.87383000 -2.84085000
C                0.92586000 2.27373000 -0.84228000
C                1.32819000 2.32808000 0.51988000
C                -0.21279000 0.90614000 -2.54175000
H                0.73965000 0.37299000 -2.59351000
H                -0.27527000 1.67706000 -3.31405000
H                -1.03900000 0.20806000 -2.64950000
C                -1.51639000 2.36691000 -0.91158000
H                -1.29467000 2.91121000 0.00766000
C                -1.86066000 3.38190000 -2.00664000
H                -0.96494000 3.93683000 -2.29912000
H                -2.23755000 2.85052000 -2.88677000
C                -2.94917000 4.36069000 -1.46402000
H                -2.46888000 5.26111000 -1.06866000
H                -3.59499000 4.66651000 -2.29241000
C                -3.81197000 3.71142000 -0.34437000
H                -4.77339000 4.22862000 -0.27205000
H                -3.31063000 3.82582000 0.62308000
C                -4.03964000 2.21262000 -0.63229000
H                -4.53407000 2.10990000 -1.60455000
H                -4.70703000 1.75843000 0.10612000
C                -2.69930000 1.43334000 -0.68548000
H                -2.72833000 0.71097000 -1.50118000
C                -2.46876000 1.37022000 1.83916000
H                -2.25172000 0.67518000 2.64897000
H                -3.45497000 1.81921000 1.97521000
H                -1.70482000 2.14211000 1.82755000
C                -3.22898000 -0.60092000 0.57684000
C                -4.35950000 -0.72103000 1.35508000
H                -4.65437000 0.07556000 2.02288000
C                -5.15269000 -1.89288000 1.30481000
H                -6.03661000 -1.95660000 1.92607000
C                -4.80526000 -2.93486000 0.47815000
H                -5.40644000 -3.83489000 0.43250000
C                -3.63593000 -2.84534000 -0.31961000
C                -2.83870000 -1.66863000 -0.27511000
C                -3.18398000 -3.89984000 -1.15726000
H                -3.76617000 -4.81163000 -1.22273000
C                -2.01509000 -3.75379000 -1.85706000
H                -1.64432000 -4.54525000 -2.49396000
C                -1.24222000 -2.56237000 -1.74696000
C                0.04732000 -2.46177000 -2.50832000
H                -0.13489000 -1.98787000 -3.48283000
H                0.44728000 -3.46169000 -2.69742000
H                0.78714000 -1.86147000 -1.97775000
N                0.64396000 1.56916000 1.45164000
C                2.60058000 -1.56071000 1.35658000
C                2.69612000 -0.52792000 0.27127000
C                3.62802000 -0.82250000 -0.90563000
C                3.97512000 -2.27715000 -1.13793000
C                3.43948000 -3.26955000 -0.20355000
C                2.80598000 -2.97361000 0.94915000
H                2.83808000 0.46836000 0.67680000
H                3.63253000 -4.30036000 -0.47768000
O                4.67493000 -2.58430000 -2.11985000
O                2.30940000 -1.23745000 2.51666000
C                4.75598000 0.15045000 -1.11950000
H                5.40139000 0.17782000 -0.23214000
H                5.35740000 -0.17778000 -1.97096000
H                4.35088000 1.14880000 -1.29847000
C                2.30894000 -3.99330000 1.92720000
H                2.75279000 -3.81090000 2.91186000
H                1.22664000 -3.85242000 2.02021000
H                2.53762000 -5.00930000 1.60122000
O                2.61574000 -0.65609000 -2.26122000
H                3.29733000 -0.95686000 -2.93914000
O                -0.45394000 -2.63978000 1.27277000
H                -1.39356000 -2.90778000 1.49609000

scan(StepSize=0.1,NSteps=8)=R(5,69)
rcons(freeze)=R(5,69)-R(86,70)
rcon2(freeze)=R(5,69)+R(86,5)

C H O N 0
6-31g*
****
Fe 0
sdd
****

Fe 0
sdd

作者
Author: chands 时间: 2022-12-5 15:36
本帖最后由 chands 于 2022-12-5 15:42 编辑

澄海霸王龙发表于 2022-12-5 14:25
dingding

第88,89号的-OH是连在哪里？是过氧键吗？
我不太明白你为什么有加两个限定：
rcons(freeze)=R(5,69)-R(86,70)
rcon2(freeze)=R(5,69)+R(86,5)

作者
Author: 澄海霸王龙 时间: 2022-12-5 16:22

chands 发表于 2022-12-5 15:36
第88,89号的-OH是连在哪里？是过氧键吗？
我不太明白你为什么有加两个限定：
rcons(freeze)=R(5,69)-R( ...

是的。因为要扫描三根键

作者
Author: zjxitcc 时间: 2022-12-5 18:54
本帖最后由 zjxitcc 于 2022-12-5 18:55 编辑

（1）开壳层过渡金属体系不建议直接扫描，应先正确进行单点计算，确保波函数稳定且收敛到了期望的解上。然后读取轨道进行势能面扫描。囫囵吞枣直接开扫，算到哪里去了都不知道。
（2）应使用#p而非#，输出更多内容，便于监控计算进度。
（3）运行grep 'SCF Done' xxx.log看输出文件里算了几次单点；运行grep 'Maximum F' xxx.log看输出文件里算了几次Force。
（4）B3LYP不适合用来算开壳层过渡金属，建议阅读《简谈量子化学计算中DFT泛函的选择》http://sobereva.com/272

作者
Author: 澄海霸王龙 时间: 2022-12-5 19:05

zjxitcc 发表于 2022-12-5 18:54
（1）开壳层过渡金属体系不建议直接扫描，应先正确进行单点计算，确保波函数稳定且收敛到了期望的解上。然 ...

好的老师，我重新计算其单点再看看

欢迎光临计算化学公社 (http://bbs.keinsci.com/)