应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜    

小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » MS » 【求助】过渡态搜索问题！请指教
21/1返回列表
查看: 1592  |  回复: 1
只看楼主 @他人 存档 新回复提醒 (忽略) 收藏    在APP中查看

涅磐BornFirn

银虫 (正式写手)

[交流] 【求助】过渡态搜索问题！请指教

Message:  Using user-supplied basis set file: basfile_v4.4                                                         
Warning: SYMDEC file generation reset to off
Warning: Hessian file is not present for requested vibrational restart.
Warning: dspp            takes precedence over using  symmetrized basis
Warning: Existing Hessian file deleted.
Message: No symmetry used in transition state runs
Warning: at least C1 SYM file should be there for optgeom
Warning:
Message: Found reactant structure file
Message: Found product structure file
Message: Linear synchronous transit method
Message: SCF converged
Message: Reactant structure complete
Message: SCF converged
Message: Product structure complete
Message: Commencing LST maximum bracketing
Message: Commencing bracketing from reactant
Message: SCF converged
Message: SCF converged
Message: SCF converged
Message: SCF converged
Message: Bracketing from reactant successful
Message: Commencing maximum search
Message: SCF converged
Message: SCF converged
Message: SCF converged
Message: SCF converged
Message: SCF converged
Message: LST maximum found
Message: Commencing conjugate gradient refinement
Message: SCF converged
Message: SCF converged
Message: Commencing line minimization along search path
Message: SCF converged
Message: SCF converged
Message: Line search successful
Message: Commencing line minimization along search path
Message: SCF converged
Message: SCF converged
Message: Line search successful
Message: Commencing line minimization along search path
Message: SCF converged
Message: SCF converged
Message: Line search successful
Message: Commencing line minimization along search path
Message: SCF converged
Message: SCF converged
Message: SCF converged
Message: Line search successful
Message: Commencing line minimization along search path
Message: SCF converged
Message: SCF converged
Message: SCF converged
Message: Line search successful
Message: Transition state found
Message: Entering vibrations section
Message: DMol3 job finished successfully
start frequency displacements
Message: SCF converged
Message: SCF converged
Message: Line search successful
Message: Commencing line minimization along search path
Message: SCF converged
Message: SCF converged
Message: SCF converged
Message: Line search successful
Message: System may be falling off the ridge
Message: QST cycle required
Message: Transferring to QST routine
Message: Quadratic synchronous transit method
Message: Reactant structure complete
Message: Product structure complete
Message: Intermediate structure complete
Message: SCF converged
Message: Commencing maximum search
Message: SCF converged
Message: SCF converged
Message: SCF converged
Message: SCF converged
Message: SCF converged
Message: SCF converged
Message: SCF converged
Message: SCF converged
Message: SCF converged
Message: SCF converged
Message: SCF converged
Message: SCF converged
Message: QST maximum found
Message: Commencing conjugate gradient refinement
Message: SCF converged
Message: SCF converged
Message: Commencing line minimization along search path
Message: SCF converged
Message: SCF converged
Message: SCF converged
Message: Line search successful
Message: Commencing line minimization along search path
Message: SCF converged
Message: SCF converged
Message: SCF converged
Message: Line search successful
Message: Commencing line minimization along search path
Message: SCF converged
这是一个还在继续计算的过渡态Dmol输出文件，奇怪就是亮颜色 明明说过渡态已找到，进入频率计算，但是等几天后，后面的反馈信息竟然又开始搜索过渡态，没有计算频率。哪位能指导下？非常感谢！MS5.0 Dmol模块
回复此楼

» 猜你喜欢

» 本主题相关价值贴推荐，对您同样有帮助:
1楼 2010-10-22 10:20:49
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

Joannaouc

木虫 (著名写手)
★
涅磐BornFirn(金币+5):谢谢版主 2010-10-22 10:59:23
zxzj05(金币+1):奖励交流！！ 2010-10-22 14:59:51
你高亮的字上面是LST，然后找到的是LST这条线上的TS，然后程序自动进入QST循环阶段。并没有开始进行频率计算，频率计算的关键词是“Entering vibrations section”
赞一下(1人) 回复此楼
2楼2010-10-22 10:29:13
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
相关版块跳转 我要订阅楼主 涅磐BornFirn 的主题更新
21/1返回列表
普通表情 龙 兔 虎 猫 高级回复 (可上传附件)
最具人气热帖推荐 [查看全部] 作者 回/看 最后发表
[考博] 申博发邮件 +5 Lmengk 2026-09-15 5/250 2026-09-17 17:55 by abcd..,
[考博] 西北工业大学材料学院电化学传感与催化课题组招收2027年推免研究生、博士生、博士后 +4 马方园 2026-09-10 5/250 2026-09-17 16:14 by @-孟豪
[找工作] 售SCI一区T0P文章，我:8.O.55.1.O.54,科目齐全,可+急 +4 Aj1rhIDL5ixY 2026-09-14 4/200 2026-09-17 14:27 by ObVzqQQh1rrE
[考研] 售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急 +6 Aj1rhIDL5ixY 2026-09-14 6/300 2026-09-17 14:17 by ObVzqQQh1rrE
[找工作] 售SCI文章，我:8O.5.5.1O.54,科目全,可十急 +3 23jxep3nCNZb 2026-09-14 3/150 2026-09-17 13:39 by ObVzqQQh1rrE
[考研] 售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急 +5 23jxep3nCNZb 2026-09-14 5/250 2026-09-17 13:29 by ObVzqQQh1rrE
[考研] 售SCI一区T0P文章，我:8O.55.1.O.54,科目全,可伽急 +6 23jxep3nCNZb 2026-09-14 6/300 2026-09-17 13:29 by ObVzqQQh1rrE
[硕博家园] 售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急 +4 yaCh4X3wd045 2026-09-14 4/200 2026-09-17 13:17 by ObVzqQQh1rrE
[找工作] 售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急 +8 3n8v2C8RimXI 2026-09-13 8/400 2026-09-17 11:27 by UAIjTRMuUFoj
[找工作] 售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急 +4 23jxep3nCNZb 2026-09-14 4/200 2026-09-17 04:04 by k06BKNblrGRH
[找工作] 售SCI一区T0P文章，我:8.O.55.1.O54,科目全,可伽急 +6 s3fFTmArrBt6 2026-09-13 7/350 2026-09-17 02:28 by Tql5LQhh5rLK
[硕博家园] 售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急 +6 s3fFTmArrBt6 2026-09-13 8/400 2026-09-17 02:04 by Tql5LQhh5rLK
[考研] 售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急 +4 s3fFTmArrBt6 2026-09-13 6/300 2026-09-16 16:00 by i3KBRD19ERkG
[找工作] 售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急 +4 QUjhNVAcOSff 2026-09-13 6/300 2026-09-16 14:27 by i3KBRD19ERkG
[考博] 上海工程技术大学激光智能制造课题组｜2027级博士研究生招生公告 +7 水士口 2026-09-16 8/400 2026-09-16 13:47 by kkklens
[考博] 上海工程技术大学激光智能制造课题组招收博士研究生 +8 两三岁ss 2026-09-14 8/400 2026-09-16 09:46 by 水士口
[硕博家园] 售SCI一区T0P文章，我:8.O.55.1.O54,科目全,可伽急 +5 QUjhNVAcOSff 2026-09-13 5/250 2026-09-16 02:14 by DgNGHc3h5tPl
[硕博家园] 售SCI一区T0P文章，我:8.O55.1.O.54,科目全,可十急 +5 s3fFTmArrBt6 2026-09-14 5/250 2026-09-15 16:35 by CgyNCDVNhGVg
[硕博家园] 售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急 +4 6F5UbRU2I5hL 2026-09-14 4/200 2026-09-15 08:02 by C79jjtjAKjEn
[教师之家] 售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急 +3 s3fFTmArrBt6 2026-09-14 3/150 2026-09-15 07:46 by C79jjtjAKjEn
信息提示
关闭
请填处理意见
关闭