24小时热门版块排行榜

>论坛更新日志 (3726)
>虫友互识 (737)
>导师招生 (273)
>文献求助 (230)
>硕博家园 (126)
>考博 (109)
>公派出国 (103)
>博后之家 (85)
>论文投稿 (82)
>休闲灌水 (78)
>基金申请 (77)
>找工作 (77)
>考研 (68)
>论文道贺祈福 (65)
>教师之家 (56)
>招聘信息布告栏 (47)

返回列表

雨萍

银虫 (小有名气)

应助: 0 (幼儿园)
金币: 116
散金: 125
红花: 1
帖子: 70
在线: 75.2小时
虫号: 326871
注册: 2007-03-18
性别: MM
专业: 理论和计算化学

[求助] G09-oniom优化过渡态L103错误，使用opt=cartesian报错

优化过渡态结构，这个结构是扫描势能面得出的初始构型，在优化过程中MM区固定，输入文件如下：
# opt=(calcfc,ts,noeigen,maxcycles=1000) oniom(cam-b3lyp/6-31+g(d,p):amber) nosymm iop(5/13=1) scf(maxcycle=1000)

Title Card Required

0 1 1 1 1 1
N-N3-0.141400 -1  -52.27419600 40.48756500 22.80701100 L
C-CT-0.096200 -1  -52.09464800 41.78073400 23.49291800 L
C-C-0.616300 -1  -50.82789800 42.53592400 23.06929400 L
O-O--0.572200 -1  -50.78090200 43.74751700 23.29408200 L
C-CT--0.059700  -1  -52.19730100 41.66164000 25.01800500 L
H-HC-0.030000 -1  -51.38737200 41.05303500 25.41318000 L
H-HC-0.030000 -1  -53.15586400 41.22362900 25.28982700 L
H-HC-0.030000 -1  -52.13685600 42.65406500 25.46490200 L
H-HP-0.088900 -1  -52.92825600 42.40801200 23.17848800 L
H-H-0.199700 -1  -53.18832200 40.10503100 23.02615100 L
H-H-0.199700 -1  -51.57137200 39.82163000 23.10504400 L
H-H-0.199700 -1  -52.22977400 40.59702100 21.80645800 L
N-N--0.347900 -1  -49.84647000 41.90847900 22.39114100 L
C-CT--0.263700  -1  -48.79967100 42.60060700 21.61077500 L
C-C-0.734100 -1  -49.43241600 43.73885800 20.79778700 L
O-O--0.589400 -1  -50.39196200 43.51515100 20.06688200 L
C-CT--0.000700  -1  -48.04448800 41.59648700 20.71650200 L
C-CT-0.039000 -1  -47.12607800 40.67137000 21.53646400 L
C-CT-0.048600 -1  -46.26443000 39.73555300 20.68069600 L
N-N2--0.529500  -1  -47.05913800 38.72692200 19.95304600 L
C-CA-0.807600 -1  -46.67720200 37.50660300 19.62360100 L
N-N2--0.862700  -1  -45.53865800 36.99351500 19.96411500 L
N-N2--0.862700  -1  -47.45652900 36.74096100 18.91964700 L
H-H1-0.156000 -1  -48.09122000 43.03603800 22.31509600 L
H-HC-0.032700 -1  -47.42749400 42.15154000 20.00781100 L
H-HC-0.032700 -1  -48.76385900 41.00049300 20.15252900 L
H-HC-0.028500 -1  -47.71712600 40.06572500 22.21657600 L
H-HC-0.028500 -1  -46.45530900 41.28704700 22.13659200 L
H-H1-0.068700 -1  -45.56591900 39.23872700 21.35317900 L
H-H1-0.068700 -1  -45.68285300 40.32373000 19.96928800 L
H-H-0.345600 -1  -47.99666500 38.96139800 19.65409300 L
H-H-0.447800 -1  -45.35006800 36.04584300 19.69305900 L
H-H-0.447800 -1  -44.97622200 37.41030500 20.71649500 L
H-H-0.447800 -1  -47.21431700 35.75707800 18.88802000 L
H-H-0.447800 -1  -48.37588800 37.06983200 18.66427400 L
省略

报错出现L103，如下
  25079       6          0.000000000 0.000000000 0.000000000
  25080       1          0.000000000 0.000000000 0.000000000
  25081       1          0.000000000 0.000000000 0.000000000
  25082       8          0.000000000 0.000000000 0.000000000
  25083    15          0.000000000 0.000000000 0.000000000
  25084       8          0.000000000 0.000000000 0.000000000
  25085       8          0.000000000 0.000000000 0.000000000
  25086       1          0.000000000 0.000000000 0.000000000
-------------------------------------------------------------------
Cartesian Forces:  Max    0.007499601 RMS    0.000056391

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
NTrRot= 186 NTRed= 306 NAtoms= 42 NSkip= 186 IsLin=F
Error in internal coordinate system.
Error termination via Lnk1e in /vol-th/home/jgao/local/g09/g09/l103.exe at Mon Aug  6 21:56:26 2012.
Job cpu time:  1 days  8 hours  5 minutes 52.5 seconds.
File lengths (MBytes):  RWF= 1886 Int=    0 D2E=    0 Chk= 611 Scr=    1
查找资料，发现这有可能是G09的bug，用opt=cartesian来解决，输入命令改为：# opt=(calcfc,ts,noeigen,maxcycles=1000,cartesian) oniom(cam-b3lyp/6-31+g(d,p):amber) nosymm scf(maxcycle=1000)，但出现如下报错信息
No microiterations with Cartesian or Z-matrix opts.
Error termination via Lnk1e in /vol-th/home/jgao/local/g09/g09/l1.exe at Wed Aug  8 16:28:52 2012.
Job cpu time:  0 days  0 hours  0 minutes  1.9 seconds.
File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    1 Scr=    1
尝试将MM区的固定去掉，进行全优化，但No microiterations with Cartesian or Z-matrix opts的错误依然存在，不知道怎么回事，请高手赐教！

[ Last edited by 雨萍 on 2012-8-8 at 16:54 ]

回复此楼