| 查看: 1221 | 回复: 5 | |||
jxzxm98金虫 (正式写手)
|
[交流]
【求助】求助gaussian计算出错，纠结中！已有1人参与
|
|
高斯计算厉害的虫子帮个忙，我有个化合物计算它的系列参数，老是出错： DoAtom=TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DoAtom=TTTTTT 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= 1 Meth= 1. IRaf= 0 NMat= 35 IRICut= 35 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Raff turned off since only 54.33% of shell-pairs survive. There are 171 degrees of freedom in the 1st order CPHF. 171 vectors were produced by pass 0. AX will form 35 AO Fock derivatives at one time. 168 vectors were produced by pass 1. Not enough memory in AlgDDF. Error termination via Lnk1e in C:\G03W\l1002.exe at Tue Oct 12 14:00:21 2010. Job cpu time: 0 days 2 hours 18 minutes 50.0 seconds. 这是运行文件 %chk=di.chk %nproc=4 %mem=1GB #n AM1 opt title 0 1 O 0 2.406138 -2.029201 -1.726762 C 0 1.588311 -1.254058 -0.800364 C 0 1.615338 0.218554 -1.232798 C 0 0.184669 -1.797423 -0.786448 C 0 2.207580 -1.439232 0.606225 C 0 3.105728 0.657136 -1.268014 C 0 0.649818 0.995876 -0.313079 O 0 0.103030 -3.118079 -0.994427 C 0 -0.903505 -0.993711 -0.572201 O 0 1.751019 -2.344111 1.360177 C 0 3.328407 -0.607895 0.925666 N 0 3.329145 1.972648 -1.888466 C 0 3.797767 0.422236 0.067432 C 0 -0.799173 0.509484 -0.539408 C 0 -2.195744 -1.587158 -0.531420 C 0 4.043353 -0.799824 2.165310 C 0 4.588092 2.029013 -2.674549 C 0 3.204099 3.170674 -1.017189 O 0 4.819961 1.149695 0.373957 C 0 -1.802313 1.124757 0.467063 O 0 -2.337255 -2.873134 -0.748978 C 0 -3.364236 -0.760022 -0.268399 N 0 3.666451 -1.739044 3.024168 O 0 5.083320 -0.043567 2.462974 C 0 -1.479245 0.796906 1.934654 O 0 -1.675248 2.574568 0.365692 C 0 -3.222638 0.596058 0.163483 C 0 -4.647495 -1.351746 -0.433857 C 0 -4.390064 1.303622 0.390942 O 0 -4.815548 -2.645005 -0.784340 C 0 -5.791836 -0.562369 -0.228132 Cl 0 -4.435208 3.025586 1.038770 C 0 -5.659266 0.746191 0.179554 H 0 2.066702 -2.966145 -1.650633 H 0 1.263103 0.272073 -2.268339 H 0 3.556453 -0.085504 -1.942975 H 0 0.670001 2.065768 -0.512194 H 0 0.940426 0.840054 0.730043 H 0 -0.930230 -3.357738 -0.945073 H 0 -1.114327 0.879747 -1.531571 H 0 4.597334 2.959847 -3.252166 H 0 4.611861 1.188849 -3.376566 H 0 5.484717 1.993726 -2.038720 H 0 3.190602 4.055827 -1.662722 H 0 4.028274 3.260511 -0.298814 H 0 2.261309 3.140017 -0.470630 H 0 5.201220 0.653376 1.598087 H 0 4.180877 -1.864986 3.889007 H 0 2.843401 -2.299124 2.741717 H 0 -2.269315 1.201374 2.571815 H 0 -0.537253 1.275063 2.213256 H 0 -1.402997 -0.283554 2.076584 H 0 -2.073958 2.860752 -0.500411 H 0 -3.874178 -3.072036 -0.836148 H 0 -6.760724 -1.017465 -0.377413 H 0 -6.533148 1.357638 0.361684 --Link1-- %chk=di #n b3lyp/3-21G geom=check guess=read opt freq 请指教，金币不多，50个给予帮助的人，谢谢！ |
回复此楼» 猜你喜欢
表征测试机构后台私聊我
已经有0人回复
-
Coordination Chemistry Reviews
已经有1人回复
-
物理化学论文润色/翻译怎么收费?
已经有90人回复
-
请问现在还有电池材料方向的博导招人吗
已经有5人回复
-
大连工业大学招收储能电池方向博士1名
已经有0人回复
-
《把心放慢，世界就会温柔起来》
已经有0人回复
» 本主题相关价值贴推荐，对您同样有帮助:
Gaussian优化出错，求助，谢谢
已经有8人回复- 【求助】Gaussian计算IRC程序不停止了，总是循环计算
已经有6人回复
- 【求助】关于Gaussian计算中的能量问题
已经有14人回复
- 【求助】用Gaussian计算分子的熵时，不同分子的熵的计算基准是一样的吗？谢谢
已经有11人回复
- 【求助】Gaussian计算HOMO-LUMO问题
已经有17人回复
- 【求助】gaussian频率计算问题
已经有9人回复
- 【求助】Gaussian计算求助，价值帖赠送金币
已经有12人回复
- 【求助】Gaussian 03 计算错误
已经有4人回复
- 【求助】Gaussian09 优化激发态出错
已经有8人回复
2楼2010-10-16 21:26:53
jxzxm98
金虫 (正式写手)
- 应助: 1 (幼儿园)
- 金币: 509.9
- 散金: 1537
- 帖子: 614
- 在线: 700.9小时
- 虫号: 253129
- 注册: 2006-05-20
- 专业: 环境污染化学
3楼2010-10-16 21:52:49
4楼2010-10-16 22:18:13
jxzxm98
金虫 (正式写手)
- 应助: 1 (幼儿园)
- 金币: 509.9
- 散金: 1537
- 帖子: 614
- 在线: 700.9小时
- 虫号: 253129
- 注册: 2006-05-20
- 专业: 环境污染化学
5楼2010-10-17 08:49:14
6楼2010-10-17 09:11:41