| 查看: 1189 | 回复: 6 | ||||
| 当前主题已经存档。 | ||||
[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
γ-NiOOH的cif文件求助
已经有0人回复
-
锆合金吸氢材料
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有195人回复
-
国家青年基金祈福
已经有52人回复
-
分子筛催化剂
已经有1人回复
-
青岛大学国家优青团队急招一名26年秋季入学博士（报名截止时间为6月17号下午1点）
已经有8人回复
-
福建理工大学资源化学专业正式获批并启动招生
已经有19人回复
-
求助电化学测试原理，电化学测试技术分析等PPT
已经有0人回复
-
Crystals（IF=2.9）- Special Issue invatation- Functional Materials
已经有0人回复
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
4楼2010-03-30 20:06:08
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
6楼2010-03-30 20:18:37
7楼2010-04-01 09:36:32