24小时热门版块排行榜    

查看: 9040  |  回复: 2

cz020510210

金虫 (小有名气)


[交流] 【求助】No lower point found -- run aborted

Gaussion 03 windows系统 报错 No lower point found -- run aborted,该怎么解决。
输入文件
%CHK=parimary1ONIOM.CHK
# ONIOM(B3LYP/6-31G(d)M3) OPT TEST scf=qc

primary ONIOM

0 1 0 1 0 1
C        0        -3.232208        5.065357         0.352877         L
C        0        -2.724156        5.828249         -0.905773        L
C        0        -1.294077        5.361545        -1.276042        L
C        0        -0.375625        5.496304        -0.025831        L
C        0        -0.991501        4.741283        1.181321        L
C        0        -0.228019        5.0602                 2.487937        L
C        0        -6.099165        0.589944        0.281019        L
C        0        -6.476159        1.757859        -0.678645        L
C        0        -5.237083        2.645495        -0.954737        L
C        0        -4.620594        3.10284                0.397251        L
C        0        -4.371668        1.897119        1.344238        L
C        0        -4.044528        2.356383        2.784417        L
C        0        -4.31539        -4.24112        -0.973514        L

输出文件
Search did not lower the energy significantly.
No lower point found -- switch to scaled steepest descent.
Search did not lower the energy significantly.
Scaled steepest descent with Shift=0.000 failed.
Search did not lower the energy significantly.
Scaled steepest descent with Shift=0.025 failed.
Search did not lower the energy significantly.
Scaled steepest descent with Shift=0.050 failed.
Search did not lower the energy significantly.
Scaled steepest descent with Shift=0.075 failed.
Search did not lower the energy significantly.
No lower point found -- switch to steepest descent.
Search did not lower the energy significantly.
No lower point found -- run aborted.
Error termination via Lnk1e in D:\G03W\l508.exe at Thu Dec 23 16:25:20 2010.
Job cpu time:  0 days  3 hours 53 minutes 33.0 seconds.
File lengths (MBytes):  RWF=     65 Int=      0 D2E=      0 Chk=     41 Scr=      1
回复此楼
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

ykwang

金虫 (正式写手)


cz020510210(金币+10):谢谢 2010-12-27 11:05:14
这是因为初始结构不合适导致找不到能量极小点。解决的办法是调整初始结构。
2楼2010-12-23 21:58:30
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
坐标信息看你么有H层啊
3楼2010-12-24 09:31:05
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 cz020510210 的主题更新
普通表情 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
[基金申请] 能否申诉? +3 echo8914667 2026-08-30 3/150 2026-08-30 15:50 by lithiumcell
[公派出国] 售SCI一区T0P文章,我:8O.55.1.O.54,科目全,可伽急 +3 jCd0dEvKHShX 2026-08-29 5/250 2026-08-30 14:03 by GkCVyODlx4mR
[基金申请] 有没有仍没收到信息的 +6 德尚中行 2026-08-27 7/350 2026-08-30 12:53 by Bxndjjd
[基金申请] 国社科又开始会评了,不知道这次命运如何 +3 雨打竹帘 2026-08-30 4/200 2026-08-30 12:35 by 白大多亮
[博后之家] 售SCI文章,我:8O5.5.1.O.54,科目齐全,可+急 +6 gy1nBQXYQJqL 2026-08-29 7/350 2026-08-30 12:13 by l0VvVHGBGRLv
[基金申请] 面上意见出来了 +9 黄鸟于飞Chao 2026-08-29 17/850 2026-08-30 10:28 by 孤独的英雄6
[论文投稿] 售SCI文章,我:8O5.5.1.O.54,科目齐全,可+急 +3 G6APbkg8SA6w 2026-08-29 4/200 2026-08-30 07:39 by ZPa0EcMwuECS
[教师之家] 售SCI一区T0P文章,我:8.O.55.1.O54,科目全,可伽急 +5 ASdOkHsho7FD 2026-08-28 7/350 2026-08-30 06:10 by ZPa0EcMwuECS
[考研] 售SCI一区文章,我:8.O.55.1.O.54,科目齐全,可伽急 +4 G6APbkg8SA6w 2026-08-29 5/250 2026-08-30 02:40 by ZPa0EcMwuECS
[公派出国] 售SCI一区文章,我:8.O.55.1.O.54,科目齐全,可伽急 +4 gy1nBQXYQJqL 2026-08-29 4/200 2026-08-30 01:45 by ZPa0EcMwuECS
[论文投稿] 售SCI一区文章,我:8.O.551.O.5.4,科目全,可伽急 +4 ASdOkHsho7FD 2026-08-28 5/250 2026-08-30 01:03 by ZPa0EcMwuECS
[基金申请] 国社科申报系统有变化 +3 kynobel 2026-08-23 3/150 2026-08-29 21:57 by 余韵清
[基金申请] 为什么到现在没收到通知? +4 tannykie 2026-08-29 4/200 2026-08-29 17:14 by lmz0216
[基金申请] 国自然评审意见 +13 wangmingqi 2026-08-28 19/950 2026-08-29 10:22 by Poppy1104
[基金申请] 基金系统什么内容也没有 30+4 winsaint 2026-08-27 9/450 2026-08-28 11:06 by maolC
[基金申请] 申请删除本帖 +6 lyz123lyz 2026-08-27 7/350 2026-08-27 17:31 by 宁静致远sy
[文学芳草园] 梦想 +3 myrtle 2026-08-26 3/150 2026-08-27 10:01 by angelyueyi
[基金申请] 我不理解! +15 Edward_pc 2026-08-26 23/1150 2026-08-26 20:34 by zzuzxg
[基金申请] 国际合作可查了,中了面上 (EPI+1)(金币+50) +18 Ldrop2023 2026-08-26 18/900 2026-08-26 11:15 by cmrandy
[基金申请] 国合可查了 +3 paperzjh 2026-08-26 3/150 2026-08-26 10:41 by LemmonTr
信息提示
请填处理意见