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[热点] 售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急 xvJS1BYDxvBS 2026-11-01 刚刚
[Gaussian] [已完结]重做时出错 (1/291) shuangliu 2012-04-19 2012-04-19 18:08:28 by shuangliu
[Gaussian] [已完结]这是怎么回事尼？ (3/762) dragon0714 2012-04-18 2012-04-19 16:57:16 by abbott
[Molpro/ ] [已完结]MOLCAS并行计算安装方法 (5/2638) dongwen176 2012-04-15 2012-04-19 15:35:24 by dongwen176
[Gaussian] [已完结][关贴]邻二氯苯(o-dichlorobenzene)的溶剂半径(solvent radius) (0/592) kathy2008 2012-04-19 2012-04-19 10:03:08 by kathy2008
[Gaussian] [已完结]问一个关于分子坐标固定的问题 (3/698) 雨晨田木 2012-04-17 2012-04-19 09:28:13 by 雨晨田木
[其他] 【其他】看到一个邮件，介绍了以下内容    ( 1 2 ) (评阅+3) (11/1927) emc2 2010-10-10 2012-04-19 08:46:27 by fzx2008
[Gaussian] [已完结][关贴]算频率出错。 (5/1756) xiuhui 2012-04-17 2012-04-19 00:44:37 by beefly
[Gaussian] [已完结]有关于乙醇的量子化学计算 (0/355) 绿谷之草 2012-04-18 2012-04-18 18:36:02 by 绿谷之草
[Gaussian] [已完结]请问一个关于高斯计算含金属配合物轨道的问题 (0/366) zzl7337 2012-04-18 2012-04-18 18:34:58 by zzl7337
[Gaussian] 【求助】如果理论计算和实验结论相反，您会怎么办？！抓狂ing (35/6557) yjcmwgk 2011-04-12 2012-04-18 17:55:48 by showcat
[Gaussian] 【求助】tBuOH作为溶剂，在gaussian中如何输入？ (4/2987) chemlilyzhao 2010-08-25 2012-04-18 16:57:51 by showcat
[Gaussian] [已完结]大家给点建议哈 如何验证计算结果可靠性 (1/367) mu00mu8 2012-04-18 2012-04-18 15:15:22 by mu00mu8
[Turbomo ] [已完结][关贴]利用orca计算结果做紫外光谱应该用什么软件怎么做？？？ (0/782) sangym 2012-04-18 2012-04-18 15:01:50 by sangym
[其他] [已完结]求助：Er2O3 的导带价带位置及带隙 (0/493) Osric 2012-04-18 2012-04-18 14:48:46 by Osric
[Gaussian] AM1优化的几何构型的可信度 (17/1698) 书万里 2012-04-12 2012-04-18 14:42:31 by 书万里
[Gaussian] [已完结]收敛判据的手动指定 (3/658) ldzh0531 2012-04-13 2012-04-18 14:36:49 by 书万里
[Molpro/ ] [已完结]molpro 运行出错 (3/1095) mawenfeng415 2012-04-17 2012-04-18 14:31:12 by mawenfeng415
[量化新手 ] [已完结]关于高斯稳定结构的问题 (3/1206) 粉色@心情 2012-04-17 2012-04-18 14:22:52 by 书万里
[Gaussian] [已完结]Gaussian求解 (2/681) xllifan 2012-04-15 2012-04-18 14:19:33 by 书万里
[Gaussian] [已完结]急急急！两个分子的键能 (2/423) qingshui295 2012-04-18 2012-04-18 12:09:48 by qingshui295
[Gaussian] [已完结]有木有人能帮我运行一下啊。。就1分钟就能结束。!!!!!    ( 1 2 ) (16/1723) 为学术科研提供� 2012-04-15 2012-04-18 10:10:19 by liailong
[Gaussian] 怎样根据中间产物找过渡态？ (15/2119) duchunmei 2012-04-15 2012-04-18 09:24:27 by lixiaocat
[Gaussian] [已完结]大家好，有好心人帮我计算四个分子的homo和lumo轨道能级图吗？急需，可以支付适当费用 (4/2560) dimaxson 2012-02-03 2012-04-18 08:48:03 by haoziok
[量化新手 ] 爆米花 (8/1003) dreamyeye 2012-04-16 2012-04-18 08:10:37 by zhongrl898
[ADF/Dal ] [已完结]求助Dalton中文手册 (3/1237) wzmn-1987 2012-04-17 2012-04-17 21:57:15 by wzmn-1987
[Gaussian] [已完结]欲进行势能面扫描，但只进行了一次计算，求高手指教！ (4/1054) laohengzi 2012-04-14 2012-04-17 21:50:36 by laohengzi
[Gaussian] [已完结]图形结构 (7/853) wangla 2012-03-12 2012-04-17 18:51:10 by nwwolfchj
[Gaussian] [已完结]scan扫描键长 (0/865) luyating2005 2012-04-17 2012-04-17 18:18:39 by luyating2005
[Gamess/ ] [已完结]高斯软件 (1/570) xihuanhuan 2012-03-08 2012-04-17 16:44:18 by 半截烟洋洋
[Gaussian] [已完结]乙醇脱水生成乙醚反应机理的量子化学研究 (0/2636) 绿谷之草 2012-04-17 2012-04-17 13:34:08 by 绿谷之草
[Gaussian] [已完结]计算出错 (1/349) chaowen1314 2012-04-16 2012-04-17 12:44:12 by 一起来化学
[Gaussian] [已完结]高斯紧急求助 (9/1243) 仰望黎明 2012-04-16 2012-04-17 10:54:41 by beefly
[ADF/Dal ] [已完结]求助C60的生成坐标 (2/1022) mmmy007 2012-04-16 2012-04-16 23:43:05 by ldzh0531
[Gaussian] [已完结]G09 TDDFT 激发态分析 (4/1234) baoa9992 2012-04-12 2012-04-16 18:55:17 by baoa9992
[Gaussian] [已完结]输入文件在g09出现2070错误，而在g03下顺利计算完成，不知道为啥 (0/427) artical 2012-04-16 2012-04-16 18:06:55 by artical
[Gaussian] [已完结]请问如何在Gaussian输出文件中看振动的简正模式 (2/416) 549536348 2012-04-16 2012-04-16 15:17:57 by 549536348
[Gaussian] [已完结]加入geom=connectivity语句出错，为什么？ (7/2451) 贵在坚持 2012-04-14 2012-04-16 13:25:55 by 贵在坚持
[Gaussian] [已完结]高斯计算断键问题 (0/960) jarry@zyy 2012-04-16 2012-04-16 10:48:14 by jarry@zyy
[Molpro/ ] Molcas 执照问题！ (5/960) nwwolfchj 2012-04-14 2012-04-16 09:14:31 by 风间的记忆
[Molpro/ ] [已完结]MOLPRO (5/1433) mawenfeng415 2012-04-13 2012-04-16 08:51:34 by mawenfeng415
[Gaussian] 有没有人用联想THinkCentre M8300s 作高斯计算？ (4/1382) abing_1981 2012-04-13 2012-04-16 08:36:18 by abing_1981
[Gaussian] [已完结]如何在高斯频率计算的输出文件中得到的g张量 (0/308) 华晓冉 2012-04-14 2012-04-16 08:23:21 by 华晓冉
[量化新手 ] [已完结]能否用量子化学方法计算XPS的结合能？ (0/446) mengxiangxi 2012-04-14 2012-04-16 06:47:29 by mengxiangxi
[ADF/Dal ] [已完结]求助ADF问题 (0/334) liping888 2012-04-15 2012-04-16 06:43:39 by liping888
[Gaussian] [已完结]EF方法寻找过渡态 (0/252) ldzh0531 2012-04-15 2012-04-16 06:25:50 by ldzh0531
[Gaussian] [已完结]溶剂效应 求助 (0/237) hjg9 2012-04-15 2012-04-16 06:25:13 by hjg9
[Gaussian] [已完结]对稳定性分析Stable的疑问 (0/517) liyincumt 2012-04-16 2012-04-16 06:24:51 by liyincumt
[Gaussian] [已完结]急求 电离能计算 (2/979) 我本随风 2012-04-14 2012-04-15 22:12:14 by 我本随风
[Gaussian] 生成焓计算 (1/1152) jingetiema61 2012-04-15 2012-04-15 21:51:59 by chiweijie
[Gaussian] [已完结]固定体系中的部分原子优化 (2/600) dreamyeye 2012-04-14 2012-04-15 15:24:11 by chaowen1314
[Gaussian] [已完结]Z坐标构建 (5/622) t13340033021 2012-04-14 2012-04-15 09:32:06 by lixiaocat
[量化新手 ] [已完结]β-HMX晶体的结构 (1/339) ken2000e 2012-04-14 2012-04-15 01:54:33 by gongxd325
[Gaussian] [已完结]求助环糊精包合小分子的构象（从环糊精的哪个面进去问题）， DFT计算判断 (3/1308) zyhman 2012-04-14 2012-04-14 20:27:58 by gongxd325
[量化新手 ] [已完结]求助 (0/228) 愣里格愣 2012-04-14 2012-04-14 19:40:02 by 愣里格愣
[Gaussian] [已完结]计算光谱出错 (4/508) 549536348 2012-04-13 2012-04-14 19:32:21 by 549536348
[Gaussian] [已完结]求问多分子体系反应焓如何计算 (1/446) LinaInverse 2012-04-07 2012-04-14 19:14:03 by lixiaocat
[Gaussian] [已完结][关贴]优化好的过渡态，再加溶剂化出错了 大虾们帮帮忙啊~ (3/1100) ghyyhl 2012-04-14 2012-04-14 19:06:32 by ghyyhl
[Gaussian] [已完结]opt=restart，结果提示轨道不对，求解 (6/1972) 黑狼鸟 2012-04-14 2012-04-14 18:55:16 by hakuna
[Gaussian] [已完结]收敛失败 (2/944) alexander8108 2012-04-14 2012-04-14 17:05:11 by ldzh0531
[HyperCh ] [已完结]Hyperchem以及实验计算单个分子所占的表面积Surface area的单位 (1/817) xjrf1314 2012-03-12 2012-04-14 15:38:32 by janet466158
[Gaussian] [已完结]formchk命令的使用 .chk文件转化成.fchk文件    ( 1 2 ) (14/6861) daniell251 2012-04-12 2012-04-14 12:21:05 by daniell251
[量化新手 ] [已完结]电子转移与电负性、亲电性的关系 (2/1859) nnwang 2012-03-29 2012-04-14 11:22:44 by 木棉花vc
[NBO/AIM] [已完结]生成热（HF）结果与其中氢键作用力等分析结果相反，求解。 (1/706) 可米kemi 2012-03-06 2012-04-14 10:38:28 by showcat
[Gaussian] 零点能的计算 (7/2898) jingetiema61 2012-04-13 2012-04-14 10:11:07 by lixiaocat
[其他] [已完结]polyrate9.7怎样调节能使速率变大 (2/815) lixiaocat 2012-03-29 2012-04-14 09:55:17 by lixiaocat
[Gaussian] [已完结]关于自旋多重度的疑问 (2/705) liyincumt 2012-04-13 2012-04-13 21:01:20 by 飘逸110
[Gaussian] [已完结]高斯机组gaussian机组选择问题 (4/1646) damihu2011 2012-04-11 2012-04-13 18:18:48 by damihu2011
[Gaussian] [已完结]为什么优化后的羧基上的氧原子是虚的双键？ (3/774) 119243775 2012-04-12 2012-04-13 17:21:29 by 119243775
[Gaussian] [已完结]Gaussian 计算拉曼光谱最后时刻出错    ( 1 2 ) (14/2463) 549536348 2012-04-09 2012-04-13 17:12:59 by 549536348
[Gaussian] 协同反应 前线轨道分析 (11/2585) nnipp 2012-04-10 2012-04-13 17:03:05 by nnipp
[NBO/AIM] [已完结]NBO 离子键 共价键 (1/775) beipiao616 2012-04-13 2012-04-13 15:51:03 by linzhongaiguo
[其他] Jaguar软件是免费的吗？ (7/1376) beanundersky 2012-04-11 2012-04-13 14:59:31 by beanundersky
[Gaussian] Gaussian09B01的TDDFT的频率计算是解析的还是数值的？ (4/1423) coolrainbow 2012-04-12 2012-04-13 10:45:18 by lihb734
[量化新手 ] [已完结]请问电子自旋能量怎么计算 (0/548) 华晓冉 2012-04-13 2012-04-13 09:43:36 by 华晓冉
[Gaussian] [已完结]Gausian09 中的A.01和A.02版本 (2/629) huixiaokang 2012-04-12 2012-04-13 09:06:56 by material8563
[Gaussian] 【求助】零点能校正的必要性 (16/5596) ZJboy 2011-02-26 2012-04-13 00:59:51 by ZJboy
[Gaussian] [已完结]各位大侠，请问下我在linux计算，结果老是出现下面的问题，请问怎么办呀。    ( 1 2 3 ) (评阅+30) (23/2627) djl2008d 2012-04-09 2012-04-12 23:01:57 by djl2008d
[其他] [已完结][关贴]AMD Athlon(tm) II X2 B24 Processor的电脑是不是只能安装AMD版的linux (2/1071) woxiangfei 2012-04-12 2012-04-12 22:59:08 by woxiangfei
[量化新手 ] [已完结]量子化学 计算 强度比值 (1/404) chinasd.sl 2012-03-21 2012-04-12 22:54:50 by 我的小名
[Gaussian] [已完结]CH4 分子轨道算不对 (5/2500) nnipp 2012-04-11 2012-04-12 22:47:32 by nnipp
[Gaussian] [已完结]单-三双发射 (1/285) liuy062 2012-04-11 2012-04-12 21:36:27 by 醒目苹果倪1707
[Gaussian] [已完结]Gaussian计算时不能保存输出文件 (2/2248) lionlian 2012-04-10 2012-04-12 21:13:53 by 未来海岸
[HyperCh ] [已完结]怎样计算两个多肽的HOMO值和LUMO值以及分子中各原子的电荷分布 ？？？ (0/1048) benbengou2689 2012-04-12 2012-04-12 19:38:59 by benbengou2689
[Gaussian] [已完结]Singlet计算时 Error in internal coordinate system (3/1745) lout9208 2012-04-12 2012-04-12 18:42:20 by 冬天里的骄阳
[Gaussian] [已完结]用Gaussian计算三甲基铝热力学参数 (0/407) kkknight 2012-04-12 2012-04-12 17:49:34 by kkknight
[Gaussian] [已完结]请教一个关于甲基上面的虚频的问题 (0/503) 醒目苹果倪1707 2012-04-12 2012-04-12 17:27:27 by 醒目苹果倪1707
[其他] [已完结]求助价键理论相关英文文献 (0/289) tjuljf 2012-04-12 2012-04-12 15:56:53 by tjuljf
[Gaussian] [已完结]关于激发态结构的优化。 (2/748) hongjianga 2012-04-11 2012-04-12 15:32:35 by hongjianga
[Gamess/ ] [已完结]Gamess 双电子积分出错 (0/798) zhongrl898 2012-04-12 2012-04-12 15:05:00 by zhongrl898
[Gaussian] [已完结]XXXX command not found (4/837) leospindrift 2012-04-09 2012-04-12 10:58:56 by 我的小名
[Gaussian] 301错误 (4/1000) lei234 2012-04-11 2012-04-12 10:53:49 by 我的小名
[Gaussian] [已完结]高斯计算L301错误 (2/2646) zhaolei1696 2012-04-09 2012-04-12 10:44:26 by 我的小名
[HyperCh ] [已完结]QMMM NEB Calculation (0/873) wangcui2011 2012-04-12 2012-04-12 09:33:24 by wangcui2011
[量化图形 ] [已完结]请推荐一个专门画晶体结构图的软件，比较容易上手的。 (8/3762) majun04 2012-04-09 2012-04-12 08:29:37 by daniell251
[其他] 给大家一个国内在Theoretical Study of Clusters方面较有名气研究者的个人网站 (11/2550) sculhf 2012-04-03 2012-04-11 22:42:25 by wangchenju
[NBO/AIM] [已完结]NBO二阶稳定化能的问题 (1/593) 461018249 2012-03-08 2012-04-11 20:05:45 by 903566945
[其他] [已完结]烯丙基稳定性 (6/1315) av0114 2012-04-09 2012-04-11 17:56:27 by av0114
[Gaussian] 生成焓的计算问题？？？ (1/1155) jingetiema61 2012-04-11 2012-04-11 17:22:20 by chiweijie
[Gaussian] 求助！！！求助！！！！求助！！！！ (0/324) milanforza 2012-04-11 2012-04-11 17:07:07 by milanforza
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