| 查看: 1065 | 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
书籍求助：汽车市场营销理论与实务（电子版）——章小平
已经有0人回复
-
七嗪类物质合成求助
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有300人回复
-
东方理-中科大联合博士生招聘
已经有0人回复
-
钴酸锂半电池小倍率容量上不去
已经有1人回复
-
吉林大学材料物理本科生求问调剂信息
已经有23人回复
-
2026第二届光电子与半导体器件前沿技术研讨会——光电子赋能·半导体创芯！
已经有1人回复
-
光电子赋能·半导体创芯！
已经有1人回复
-
光电子赋能·半导体创芯！
已经有0人回复
-
QE计算电声耦合的时候报错Error in routine lambda (100)wrong or too many modes
已经有2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