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[热点] ╭(╯ε╰)╮ uurif6jml7 2026-06-12 刚刚
[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 (0/324) 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 (35/4539) 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？ (4/2677) 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 (1/333) 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？？？ (0/744) 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 (0/453) 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 (17/1575) 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 (3/557) ldzh0531 2012-04-13 2012-04-18 14:36:49 by 书万里
[Molpro/ ] [已完结]molpro 运行出错 (3/904) 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 (3/1001) 粉色@心情 2012-04-17 2012-04-18 14:22:52 by 书万里
[Gaussian] [已完结]Gaussian求解 (2/611) 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 (2/373) 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 ) (16/1474) 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？ (15/1859) 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 (4/2355) dimaxson 2012-02-03 2012-04-18 08:48:03 by haoziok
[量化新手 ] 爆米花 (8/906) dreamyeye 2012-04-16 2012-04-18 08:10:37 by zhongrl898
[ADF/Dal ] [已完结]求助Dalton中文手册 (3/1173) 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！ (4/937) laohengzi 2012-04-14 2012-04-17 21:50:36 by laohengzi
[Gaussian] [已完结]图形结构 (7/737) wangla 2012-03-12 2012-04-17 18:51:10 by nwwolfchj
[Gaussian] [已完结]scan扫描键长 (0/838) luyating2005 2012-04-17 2012-04-17 18:18:39 by luyating2005
[Gamess/ ] [已完结]高斯软件 (1/526) 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 (0/2594) 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 (1/308) 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 (9/1113) 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 (2/941) mmmy007 2012-04-16 2012-04-16 23:43:05 by ldzh0531
[Gaussian] [已完结]G09 TDDFT 激发态分析 (4/1042) 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 (0/406) 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 (2/373) 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？ (7/2213) 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 (0/905) jarry@zyy 2012-04-16 2012-04-16 10:48:14 by jarry@zyy
[Molpro/ ] Molcas 执照问题！ (5/904) nwwolfchj 2012-04-14 2012-04-16 09:14:31 by 风间的记忆
[Molpro/ ] [已完结]MOLPRO (5/1377) 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？ (4/1215) 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 (0/280) 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？ (0/414) mengxiangxi 2012-04-14 2012-04-16 06:47:29 by mengxiangxi
[ADF/Dal ] [已完结]求助ADF问题 (0/310) liping888 2012-04-15 2012-04-16 06:43:39 by liping888
[Gaussian] [已完结]EF方法寻找过渡态 (0/225) ldzh0531 2012-04-15 2012-04-16 06:25:50 by ldzh0531
[Gaussian] [已完结]溶剂效应 求助 (0/217) 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 (0/479) liyincumt 2012-04-16 2012-04-16 06:24:51 by liyincumt
[Gaussian] [已完结]急求 电离能计算 (2/926) 我本随风 2012-04-14 2012-04-15 22:12:14 by 我本随风
[Gaussian] 生成焓计算 (1/1112) 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 (2/523) dreamyeye 2012-04-14 2012-04-15 15:24:11 by chaowen1314
[Gaussian] [已完结]Z坐标构建 (5/506) 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 (1/308) 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 (3/1135) zyhman 2012-04-14 2012-04-14 20:27:58 by gongxd325
[量化新手 ] [已完结]求助 (0/200) 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 (4/449) 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 (1/394) 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~ (3/978) 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 (6/1739) 黑狼鸟 2012-04-14 2012-04-14 18:55:16 by hakuna
[Gaussian] [已完结]收敛失败 (2/870) 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 (1/744) 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 ) (14/6273) 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 (2/1792) 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。 (1/613) 可米kemi 2012-03-06 2012-04-14 10:38:28 by showcat
[Gaussian] 零点能的计算 (7/2820) 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 (2/759) 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 (2/633) 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 (4/1477) 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？ (3/680) 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 ) (14/2174) 549536348 2012-04-09 2012-04-13 17:12:59 by 549536348
[Gaussian] 协同反应 前线轨道分析 (11/2109) nnipp 2012-04-10 2012-04-13 17:03:05 by nnipp
[NBO/AIM] [已完结]NBO 离子键 共价键 (1/700) beipiao616 2012-04-13 2012-04-13 15:51:03 by linzhongaiguo
[其他] Jaguar软件是免费的吗？ (7/1271) 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？ (4/1263) 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 (0/524) 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 (2/594) huixiaokang 2012-04-12 2012-04-13 09:06:56 by material8563
[Gaussian] 【求助】零点能校正的必要性 (16/5043) 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) (23/2312) 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 (2/1014) 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 (1/365) 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 (5/2290) nnipp 2012-04-11 2012-04-12 22:47:32 by nnipp
[Gaussian] [已完结]单-三双发射 (1/257) 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 (2/2206) 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 ？？？ (0/975) 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 (3/1627) 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 (0/376) 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 (0/464) 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 (0/261) 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。 (2/686) hongjianga 2012-04-11 2012-04-12 15:32:35 by hongjianga
[Gamess/ ] [已完结]Gamess 双电子积分出错 (0/696) zhongrl898 2012-04-12 2012-04-12 15:05:00 by zhongrl898
[Gaussian] [已完结]XXXX command not found (4/730) leospindrift 2012-04-09 2012-04-12 10:58:56 by 我的小名
[Gaussian] 301错误 (4/950) 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 (2/2569) zhaolei1696 2012-04-09 2012-04-12 10:44:26 by 我的小名
[HyperCh ] [已完结]QMMM NEB Calculation (0/794) 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。 (8/3541) 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 (11/2377) 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 (1/549) 461018249 2012-03-08 2012-04-11 20:05:45 by 903566945
[其他] [已完结]烯丙基稳定性 (6/1190) av0114 2012-04-09 2012-04-11 17:56:27 by av0114
[Gaussian] 生成焓的计算问题？？？ (1/1079) jingetiema61 2012-04-11 2012-04-11 17:22:20 by chiweijie
[Gaussian] 求助！！！求助！！！！求助！！！！ (0/291) milanforza 2012-04-11 2012-04-11 17:07:07 by milanforza
[其他] [已完结]如何从量子化学的角度来分析造成不同体系π-π 作用强弱的原因 (0/317) lmyiop 2012-04-11 2012-04-11 15:02:55 by lmyiop
[Gaussian] [已完结]GaussView5.0S Save 时出错 (1/291) wangmanno1 2012-04-11 2012-04-11 14:06:41 by sculhf
[其他] [已完结]求助怎么根据XRD数据来分析晶型。。。用什么软件可以分析出来Space Group ~ (0/1156) 浮生若梦之梨 2012-04-11 2012-04-11 13:34:17 by 浮生若梦之梨
[Gaussian] [已完结]对于只含C H O的化合物基组选择问题    ( 1 2 ) (12/1499) 119243775 2012-04-10 2012-04-11 11:55:21 by 119243775
[ChemOff ] [已完结]如何计算有机物的酸性 (3/965) 木_木 2012-04-10 2012-04-11 11:17:44 by ggdh
[Gaussian] [已完结]优化后怎样继续算polar (3/958) katezhou 2012-04-10 2012-04-11 10:58:10 by lihb734
[Gaussian] [已完结]chk出错 (7/1047) wangmanno1 2012-04-10 2012-04-11 09:38:07 by Captain-Jack
[其他] 课题组聘请懂得量化计算的人员，做兼职也行 (7/2092) lionlian 2012-04-09 2012-04-11 09:05:17 by sciencechn
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