| 查看: 1081 | 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
德国Karlsruhe Institute of Technology招收电化学储能及联合培养CSC博士
已经有23人回复
-
德国Karlsruhe Institute of Technology招收电化学储能及联合培养CSC博士
已经有1人回复
-
物理化学论文润色/翻译怎么收费?
已经有240人回复
-
深圳信息职业技术学院2026年教师招聘公告（最新）
已经有0人回复
-
固态锂金属电池迁移数计算求助
已经有1人回复
-
荷兰奈梅亨大学赵文博与Galimberti课题组招收理论计算CSC博士 2000 欧元/月+房补
已经有0人回复
-
26储能博士申请自荐
已经有22人回复
-
全奖博士 英国利物浦大学 × 台湾清华大学 联合培养
已经有0人回复
-
寻博导
已经有11人回复
-
26申博求博导-第一性原理/计算化学-可提前进组
已经有0人回复
-
上海交通大学--宁波东方理工大学电池方向博士招生
已经有6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