| 查看: 913 | 回复: 3 | ||
| 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 | ||
greta2009金虫 (小有名气)
|
[求助]
构型已优化，算频率时出错了，writwa，请问是什么原因？如果改gjf文件？
|
|
|
构型已优化，算频率时出错了，writwa，请问是什么原因？如果改gjf文件？ out文件出错如下： Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 196608000 using IRadAn= 2. Generate precomputed XC quadrature information. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Integrals replicated using symmetry in FoFCou. CoulSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. There are 108 degrees of freedom in the 1st order CPHF. 105 vectors were produced by pass 0. AX will form 105 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. 105 vectors were produced by pass 1. CoulSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. 105 vectors were produced by pass 2. CoulSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. 105 vectors were produced by pass 3. CoulSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. 105 vectors were produced by pass 4. CoulSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. 105 vectors were produced by pass 5. CoulSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. 44 vectors were produced by pass 6. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. writwa 这是什么出错了？我算过其他的同分异构体，频率都能算出来，这个为什么就算死了呢？请教各位大侠 |
回复此楼» 猜你喜欢
【211博士招生】环境化学、地学、毒理方向，擅长污染物迁移转化降解、计算模拟者优先
已经有17人回复
-
求助如何利用vasp计算磁光克尔效应
已经有1人回复
-
物理化学论文润色/翻译怎么收费?
已经有294人回复
-
070300总分298求调剂
已经有2人回复
-
一志愿厦门大学化学学硕307求调剂
已经有19人回复
-
理论与计算化学方向调剂——初试388分（数学144）
已经有2人回复
-
招生材料与化工、环境科学调剂研究生
已经有5人回复
-
硕士研究生调剂
已经有0人回复
-
投稿期刊求助
已经有1人回复
-
江西师大化学工程学院调剂今晚0点开放！ 缺额100个，速冲！
已经有0人回复
-
图书求助：Fluorescent Probes for Bioactive Species: Design
已经有0人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 【求助】物质吸收光的频率取决于什么
已经有12人回复
- 自己申请国外的学校，如果申请到，可否通过CSC呢？
已经有8人回复
- fortran转换CHGCAR出错
已经有4人回复
- 机械机构优化设计
已经有210人回复
- 三重串联四级杆的碰撞能量优化
已经有12人回复
- 求助 液-质联用 自动优化质谱参数浓度过高产生污染怎么办？亟待解决 谢谢！！
已经有8人回复
- 电子构型如何写
已经有12人回复
- castep优化问题
已经有5人回复
- 各位大侠，我可以优化结构，但只要一计算频率就出现下面的问题？
已经有4人回复
- 加钯碳氢化后，料粘稠滤不动，请教原因
已经有9人回复
- 随便给一个优化问题，能写出其对偶问题吗，或者给出参考文献也行，多谢
已经有5人回复
- 求助链霉菌培养及优化
已经有5人回复
- CASTEP对优化后的晶体进行分态密度分析，应该怎么操作
已经有14人回复
- 【求助】单晶的X衍射-确定绝对构型-是否一定要有重原子！！
已经有7人回复
greta2009
金虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 1371.1
- 帖子: 121
- 在线: 12小时
- 虫号: 543576
- 注册: 2008-04-11
- 性别: MM
- 专业: 理论和计算化学
4楼2012-04-21 20:55:17
书万里
木虫 (著名写手)
历史控+原著控
- 应助: 70 (初中生)
- 金币: 3295.6
- 散金: 742
- 红花: 8
- 沙发: 4
- 帖子: 1519
- 在线: 466.8小时
- 虫号: 1244505
- 注册: 2011-03-25
- 性别: GG
- 专业: 中国通史
2楼2012-04-21 09:06:55
书万里
木虫 (著名写手)
历史控+原著控
- 应助: 70 (初中生)
- 金币: 3295.6
- 散金: 742
- 红花: 8
- 沙发: 4
- 帖子: 1519
- 在线: 466.8小时
- 虫号: 1244505
- 注册: 2011-03-25
- 性别: GG
- 专业: 中国通史
3楼2012-04-21 09:10:52
