| 查看: 1097 | 回复: 6 | ||||
| 当前主题已经存档。 | ||||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||||
[交流]
【求助】激发态过渡态优化出现 L1014.exe错误
|
||||
|
CIS优化TS，# opt=(calcfc,ts,noeigen) freq cis/6-31+g(d,p) nosymm geom=connectivity 计算频率的时候出错 # opt=(calcfc,ts,noeigen) freq cis/6-31+g(d,p) nosymm geom=connectivit y optcyc=200 iop(1/8=2) 优化结构就出错了，两个出错信息一样 Frozen orbitals handled with amplitudes over full window. CISAX will form 69 AO SS matrices at one time. 66 vectors were produced by pass 0. 66 vectors were produced by pass 1. 66 vectors were produced by pass 2. 66 vectors were produced by pass 3. 66 vectors were produced by pass 4. 66 vectors were produced by pass 5. 60 vectors were produced by pass 6. 46 vectors were produced by pass 7. 16 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 6.12D-15 Conv= 1.00D-12. Inverted reduced A of dimension 519 with in-core refinement. Max Tx.T = 0.000012995247 for Degree = 17 Tx not orthogonal to T. Error termination via Lnk1e in /home/gauss//g03/l1014.exe L1014.exe错误大多是CIS出现的问题，但网上找不到解决办法。我的情况跟Gaussian公司的这个回信的几乎一样，You can add the displacement vector from the symmetry FREQ calculation for one of the other imaginary modes to generate a lower symmetry structure which should be a good starting point for an optimization to the real TS. 不知道该怎么操作 http://www.ccl.net/cgi-bin/ccl/message-new?2005+08+05+006 [ Last edited by fineren on 2010-3-29 at 11:39 ] |
回复此楼» 收录本帖的淘帖专辑推荐
 高斯细节 |
» 猜你喜欢
上海华东理工大学机械与动力工程学院先进材料与制造研究组招聘公告
已经有0人回复
-
304求调剂
已经有6人回复
-
物理化学论文润色/翻译怎么收费?
已经有146人回复
-
304求调剂
已经有2人回复
-
巴黎西岱大学（Université Paris Cité）Fayna MAMMERI 导师寻找CSC公派博士生
已经有9人回复
-
一志愿985中药学306，求调剂
已经有0人回复
-
河南一本高校化学，材料，化工专业招收研究生
已经有0人回复
-
大连海事大学船舶洁净能源研究中心2026年博士研究生招生启事
已经有10人回复
-
2026年湘潭大学接收化学工程与技术相关方向学术型硕士研究生调剂生
已经有1人回复
-
中国散裂中子源诚聘“AI材料计算”方向博士后/职工
已经有75人回复
-
2026湖北师范大学化学化工学院招收硕士研究生调剂
已经有0人回复
4楼2010-03-30 20:06:08
2楼2010-03-30 12:25:10
jiewei
专家顾问 (著名写手)
小才
-
专家经验: +52 - 应助: 60 (初中生)
- 金币: 7815.2
- 散金: 1399
- 红花: 32
- 沙发: 3
- 帖子: 1778
- 在线: 581.4小时
- 虫号: 702271
- 注册: 2009-02-16
- 性别: GG
- 专业: 理论和计算化学
- 管辖: 量子化学
3楼2010-03-30 18:09:15
jiewei
专家顾问 (著名写手)
小才
-
专家经验: +52 - 应助: 60 (初中生)
- 金币: 7815.2
- 散金: 1399
- 红花: 32
- 沙发: 3
- 帖子: 1778
- 在线: 581.4小时
- 虫号: 702271
- 注册: 2009-02-16
- 性别: GG
- 专业: 理论和计算化学
- 管辖: 量子化学
5楼2010-03-30 20:13:01
40