| 查看: 450 | 回复: 1 | |||
| 当前主题已经存档。 | |||
| 【有奖交流】积极回复本帖子，参与交流，就有机会分得作者 liujodan 的 2 个金币 | |||
liujodan木虫 (正式写手)
|
[交流]
【求助】求助freq出错
|
||
|
请问高手，我的模型结构已经优化好了，但为什么做FREQ的时候，出错了呢？ 出错的提示是： AX will form 32 AO Fock derivatives at one time. 60 vectors were produced by pass 1. 60 vectors were produced by pass 2. 60 vectors were produced by pass 3. 59 vectors were produced by pass 4. 57 vectors were produced by pass 5. 32 vectors were produced by pass 6. 4 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.67D-12 Conv= 1.00D-12. Inv2: IOpt= 1 Iter= 2 AM= 4.56D-25 Conv= 1.00D-12. Inverted reduced A of dimension 398 with in-core refinement. 就这样，高斯就停了，请问高手这是什么意思？ |
回复此楼» 猜你喜欢
1
已经有21人回复
-
意大利卡梅里诺大学 Marco Giorgetti 教授课题组招收同步辐射方向CSC博士生、博士后
已经有15人回复
-
物理化学论文润色/翻译怎么收费?
已经有250人回复
-
江西师范大学化学与材料学院能源光催化团队招博士1名，欢迎联系报名
已经有0人回复
-
分子动力学 Plumed教程求助
已经有0人回复
-
书籍和论文
已经有1人回复
-
弗吉尼亚理工大学李腾飞课题组招聘电催化博后和博士生
已经有0人回复
-
锆合金吸氢材料
已经有0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
viger87
木虫 (正式写手)
- 应助: 30 (小学生)
- 金币: 2268.2
- 散金: 223
- 红花: 7
- 帖子: 841
- 在线: 209.2小时
- 虫号: 726366
- 注册: 2009-03-19
- 性别: GG
- 专业: 药物设计与药物信息
2楼2010-01-21 12:56:19