| 查看: 616 | 回复: 4 | |||
| 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]
做opt时出错,请高人指点
|
|||
|
我在做有机结构opt和freq时,出错了,请各位帮忙解决.出错信息如下: ange of M.O.s used for correlation: 1 712 NBasis= 712 NAE= 117 NBE= 117 NFC= 0 NFV= 0 NROrb= 712 NOA= 117 NOB= 117 NVA= 595 NVB= 595 **** Warning!!: The largest alpha MO coefficient is 0.15970496D+02 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 1 centers at a time, making 53 passes doing MaxLOS=2. Estimated number of processors is: 3 FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DoAtom=TT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 JSym2E=2. There are 159 degrees of freedom in the 1st order CPHF. 159 vectors were produced by pass 0. AX will form 6 AO Fock derivatives at one time. 157 vectors were produced by pass 1. 156 vectors were produced by pass 2. 156 vectors were produced by pass 3. Erroneous read. Read -1 instead of 12183744. fd = 4 g_read |
回复此楼» 猜你喜欢
研究生招生
已经有0人回复
-
一志愿南大理论与计算化学方向（070300）342分，求调剂
已经有1人回复
-
物理化学论文润色/翻译怎么收费?
已经有239人回复
-
欢迎化学、化工、物理、材料、或计算机背景的考研咨询
已经有0人回复
-
山西大学资源与环境工程研究所化工分离/环境功能材料小组招收2026年博士生
已经有3人回复
-
一志愿南师大0703化学 275求调剂
已经有6人回复
-
A 区过线就可申！重庆双非公办高校 0856调剂，接受跨专业！纳米材料 / 润滑热门方向
已经有0人回复
-
欢迎调剂长江师范学院汤老师课题组的硕士研究生
已经有0人回复
-
调剂招生
已经有7人回复
-
河南理工大学化工学院招收调剂生啦！
已经有1人回复
-
中国电机工程学报的投稿系统
已经有0人回复
4楼2008-12-09 20:32:20
yyx19840628
木虫 (著名写手)
鹰的眼睛，狼的耳朵，豹的速 ...
- 应助: 4 (幼儿园)
- 贵宾: 0.41
- 金币: 3521.9
- 散金: 50
- 红花: 8
- 帖子: 2321
- 在线: 129小时
- 虫号: 508615
- 注册: 2008-02-21
- 性别: MM
- 专业: 环境污染化学
2楼2008-12-09 16:43:52
3楼2008-12-09 20:29:08
5楼2008-12-09 21:39:51
