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[热点] 西南交通大学国家级人才团队2026年博士研究生招生（考核制）—机械、材料、力学方向 211Prof 2026-01-25 刚刚
[Gaussian] [已完结]guass 错误 无法保存 connection:write MDL MOL (0/552) xianziiz 2012-08-16 2012-08-30 19:26:27 by xianziiz
[Gaussian] [已完结]关于gaussianview的route section问题 (0/852) xxjiang 2012-08-17 2012-08-30 19:25:45 by xxjiang
[量化新手 ] [已完结]MS建模求助 (0/217) 2311248tfw 2012-08-17 2012-08-30 19:25:27 by 2311248tfw
[其他] Gaussian计算（？）+实验文章一篇（2012，PNAS），跟酸雨有关(l链接帖) (0/251) cenwanglai 2012-08-18 2012-08-30 19:25:08 by cenwanglai
[Gaussian] [已完结]如何使用自定义基组 GEN 来多次计算 具体写法？多谢了. 内嵌基组已成功运行。谢谢 (0/364) 杨寻 2012-08-19 2012-08-30 19:23:59 by 杨寻
[NBO/AIM] NBO轨道计算与弥散函数 (0/638) ZJboy 2012-08-19 2012-08-30 19:23:48 by ZJboy
[Gaussian] [已完结]Lukovits方程 (0/196) lyacqb 2012-08-27 2012-08-30 19:21:50 by lyacqb
[ADF/Dal ] [已完结][关贴]求助 dalton 小测试 (0/343) mplanck 2012-08-28 2012-08-30 19:21:26 by mplanck
[Gaussian] RMS gradient (0/700) lyacqb 2012-08-28 2012-08-30 19:21:12 by lyacqb
[量化新手 ] 求助偶极矩计算以及分子轨道成分分析 (1/530) damao4361556 2012-08-29 2012-08-30 19:20:23 by damao4361556
[其他] 有没有从计算转向实验的同学 (评阅+3) (12/1488) baiyang2000 2011-11-09 2012-08-30 18:27:58 by ai19870113
[其他] 二三流学校为什么很少开设理论与计算化学的研究？    ( 1 2 ) (11/2323) 鱼妃 2012-08-29 2012-08-30 16:39:02 by 寒雨人生
[其他] 【原创】有五月底参加在合肥举办的第十一届全国量子化学会议的吗？    ( 1 2 ) (13/1490) guolianshun 2011-03-30 2012-08-30 09:53:55 by sqh929
[Multiwfn] [已完结]MultiWFN产生的.cub问题 (2/677) shenhai1315 2012-08-29 2012-08-30 08:44:08 by shenhai1315
[Gaussian] [已完结]配合物S1&T1的能级具体是怎么计算的！求教各位大神！ (1/1533) lltyy 2012-08-28 2012-08-30 08:23:50 by hawk20092009
[其他] 【讨论】再说“理论与计算化学”这个专业    ( 1 2 3 ) (25/3693) qzhaosdu 2011-04-13 2012-08-30 05:25:37 by hawk20092009
[其他] [已完结]高手帮忙解谱 (4/518) chzhbin 2012-08-27 2012-08-29 22:12:28 by 飞行鸟
[Gaussian] [已完结]计算反铁磁    ( 1 2 ) (11/1197) lhjxgy 2012-08-28 2012-08-29 19:41:47 by wanggx10
[Gaussian] [已完结]求助UV图谱模拟 (6/1419) jasondu 2012-08-28 2012-08-29 19:25:37 by luoronggen
[Gaussian] [已完结]请教关于高斯计算的问题 (6/1162) lty_198211 2012-08-25 2012-08-29 19:00:45 by longway102
[NBO/AIM] NBO计算用的基组是否必须和结构优化时的基组一致？ (2/725) vigaryang 2011-07-30 2012-08-29 18:58:55 by luoronggen
[Gaussian] [已完结]gaussian计算结果 (8/1629) xxjiang 2012-08-22 2012-08-29 18:56:08 by luoronggen
[ADF/Dal ] [已完结][关贴]新手学习Dalton，如何编写输入文件？ (4/816) 迷茫的小飞侠 2012-08-27 2012-08-29 18:51:07 by daniell251
[Gaussian] [已完结]内层电子冻结 (1/341) xxjiang 2012-08-27 2012-08-29 18:44:06 by luoronggen
[Gaussian] [已完结]带电基团的计算 (1/1003) xxjiang 2012-08-29 2012-08-29 18:43:29 by luoronggen
[Gaussian] [已完结][关贴]Gaussian 09 溶液中单点计算Total free energy in solution (2/747) wcz2008 2012-08-29 2012-08-29 18:42:09 by wcz2008
[Gaussian] [已完结][关贴]高手请进：跑irc的log文件解析 (1/530) 21018060 2012-08-28 2012-08-29 11:46:03 by yangwenpeng
[Gaussian] [已完结]自旋翻转会不会给结构上带来很大的变化啊？ (5/1293) wazhutao 2012-07-03 2012-08-29 10:52:16 by wazhutao
[Gaussian] [已完结]DOS图的画法 (4/955) zhurl123 2012-08-07 2012-08-29 10:34:57 by zhurl123
[其他] [已完结]glide 对接 (2/423) 不喜欢豆芽 2012-08-28 2012-08-29 08:41:33 by 不喜欢豆芽
[Gaussian] [已完结]如何做Kohn-Sham orbital energy diagram (8/1173) daniell251 2012-08-25 2012-08-29 03:58:39 by sobereva
[Gaussian] [已完结]求基组 (1/244) 晨曦2009127 2012-08-25 2012-08-28 19:02:01 by 晨曦2009127
[其他] [已完结]求助 polyrate 怎么申请？ 或者传给我一份啊 (1/288) ghyyhl 2012-08-28 2012-08-28 14:26:33 by arsc
[Gaussian] [已完结]求助g03w和gview03程序包 (3/1009) landuanku 2012-08-27 2012-08-28 13:20:30 by gujing136
[量化新手 ] 为什么很少见到有人做光催化反应路径的呢？ (5/1009) qzhost 2012-08-25 2012-08-28 09:45:47 by daisy143
[Gaussian] [已完结]有谁使用过CDA（charge decomposition analysis） (9/2112) kathy2008 2011-09-14 2012-08-28 07:23:36 by chuanan027
[Gaussian] [已完结]MOs (1/585) lyacqb 2012-08-27 2012-08-28 00:04:32 by liqx
[Gaussian] [已完结]单点能计算不收敛，不想换方法和结构，有什么解决办法 (1/2124) kaegi 2012-08-27 2012-08-27 23:45:23 by liqx
[Gaussian] [已完结]IRC曲线有个向下的跳点是怎么回事 (5/1039) aywater 2012-07-10 2012-08-27 20:15:28 by aywater
[Gaussian] 富奎指数 (4/548) lyacqb 2012-08-27 2012-08-27 14:35:02 by lyacqb
[Gaussian] GV画分子结构式，已经调好的键角键长，再插入一些基团的时候会发生变化 (2/735) xiangxiang1 2012-07-28 2012-08-27 10:23:53 by xiangxiang1
[Gaussian] 【求助】动态二阶极化率 (6/878) nanasj 2010-10-09 2012-08-26 18:03:43 by nanasj
[Gaussian] [已完结]溶剂化模型输入文件少部分内容 (5/544) beipiao616 2012-08-25 2012-08-26 08:50:53 by lishijunzong
[Gaussian] 【求助】请问高斯用有限场FF计算非线性系数 (4/692) chenxiankai 2010-04-26 2012-08-26 07:17:48 by xxjiang
[NBO/AIM] [已完结]在进行NBO的计算时出现这样的问题，大家帮忙看看啊！ (6/836) 婷婷-啦啦 2012-08-23 2012-08-26 01:23:04 by ZJboy
[其他] DPD (5/668) yxk8712 2011-05-07 2012-08-25 18:26:25 by abot866
[量化新手 ] 【求助】这个irc曲线正常吗？ (16/2679) 书万里 2011-04-14 2012-08-25 13:31:28 by 书万里
[Gaussian] [已完结]高斯能量单位转换：优化和过渡态中，所得能量的单位及单位转换 (7/2618) 肖潇 2011-12-29 2012-08-25 12:31:47 by yangwenpeng
[Gaussian] [已完结]为什么对构建的好多个结构进行轨道分析，其前线轨道均在苯环上？    ( 1 2 ) (14/1677) xinxhh 2012-08-21 2012-08-25 11:09:37 by liuxiaomai
[Gaussian] [已完结]具体的压缩高斯函数 (2/338) xxjiang 2012-08-24 2012-08-25 10:04:35 by xxjiang
[Gaussian] [已完结]光谱跃迁对应的Main Assignment 与Configuration Interaction Coefficient怎么计算    ( 1 2 ) (13/1620) yumu0411 2012-08-22 2012-08-25 08:15:22 by yumu0411
[NBO/AIM] [已完结]AIM2000 (1/415) liudiwen 2012-08-24 2012-08-24 18:56:33 by liudiwen
[Gaussian] 请问国内有哪些课题组gaussian比较出名的？ (17/3201) zhuangzk 2012-08-20 2012-08-24 18:40:32 by zhuangzk
[Molpro/ ] 各位为什么选择molpro？ (4/1255) zhuangzk 2012-08-20 2012-08-24 17:07:44 by wangf44
[Gaussian] [已完结]什么时候要用ΔG 做势能面呢？怎样用计算结果解释产物产率呢？ (1/384) yangbo33 2012-08-24 2012-08-24 15:15:21 by ifree
[其他] 挖苦讽刺哲学家，这是科学家的共性？还是费恩曼先生的个性？ (7/1287) yjcmwgk 2012-08-22 2012-08-24 12:58:34 by dreamyeye
[Gaussian] [已完结]【求助】计算NBO电荷时提示L607错误 (2/885) 阿泰斯特 2012-08-21 2012-08-24 09:26:14 by 阿泰斯特
[Gaussian] [已完结]对irc得到的结构是否可以（or 需要）作进一步结构优化？ (7/1973) luojin7653 2012-07-08 2012-08-24 09:25:58 by 毛毛虫_
[Gaussian] [已完结]环境化学类的计算文章投哪里合适 (9/878) ryxiao 2012-07-18 2012-08-24 08:52:20 by jorhelwzh
[Gaussian] Gaussian计算在环境化学领域的应用（JACS, 2012） (5/779) cenwanglai 2012-08-20 2012-08-23 21:34:44 by tiechong
[Gaussian] [已完结]计算语法错误    ( 1 2 ) (13/878) 搁浅蛟 2012-08-20 2012-08-23 09:59:10 by 飞行鸟
[Gaussian] [已完结]HOMO和LUMO能量    ( 1 2 ) (11/2139) lingzg2007 2012-08-17 2012-08-22 22:50:10 by ZJboy
[ADF/Dal ] [已完结]NBO分析 (8/1464) mmmy007 2012-08-07 2012-08-22 17:06:24 by 婷婷-啦啦
[Gaussian] [已完结]特定频率超极化率的计算 (0/233) xxjiang 2012-08-22 2012-08-22 16:53:21 by xxjiang
[Gaussian] [已完结]计算反应路径应该猜测出过渡态然后用IRC么 (8/1161) t13340033021 2012-08-15 2012-08-22 16:44:19 by t13340033021
[Gaussian] [已完结]求助 高斯计算 (0/325) zongyiyang 2012-08-22 2012-08-22 16:27:09 by zongyiyang
[Gaussian] [已完结]PW91PW91/CEP-121G与B3LYP/LanL2DZ的相似点与区别 (2/817) 婷婷-啦啦 2012-08-21 2012-08-22 13:16:12 by nyzhaoyin
[量化新手 ] [关贴]历尽坎坷，文章终于扔出去了，这是我迄今为止最坎坷的一篇文    ( 1 2 3 ) (评阅+30) (130/9108) yjcmwgk 2011-05-13 2012-08-22 11:41:57 by yjcmwgk
[Gaussian] [已完结]lanl2dz基组是基于什么样的物理模型 (5/2040) chenxf122 2011-05-23 2012-08-22 11:29:57 by nyzhaoyin
[其他] [专家] 关于基组名def2-nZVPP的来历 (评阅+3) (3/1604) beefly 2012-08-19 2012-08-22 10:15:01 by 婷婷-啦啦
[Gaussian] [已完结]求助！mp2单点能出错 (4/564) cindy816s 2012-08-17 2012-08-21 17:05:41 by nyzhaoyin
[Gaussian] [已完结]这种分子在高斯中怎么画出来呀    ( 1 2 ) (15/2359) zhurl123 2012-08-20 2012-08-21 16:42:21 by gujing136
[Gaussian] [已完结]求助，谁能帮我计算两个分子的频率，万分感谢！    ( 1 2 ) (13/1020) xyz7819227 2012-08-20 2012-08-21 15:53:51 by xyz7819227
[Gaussian] [已完结]gaussian出错 (4/768) 张爽加油 2012-08-19 2012-08-21 13:03:34 by 张爽加油
[量化新手 ] [已完结]求助金属酶的研究 (0/261) 红色石头6739 2012-08-21 2012-08-21 10:23:55 by 红色石头6739
[HyperCh ] [已完结]n型掺杂Fe2O3的电子输运性质（Nano Letter, 2011），NWChem+Gamess (0/491) cenwanglai 2012-08-21 2012-08-21 10:10:08 by cenwanglai
[量化新手 ] [已完结]求助 含铝元素的金属酶 (0/272) 红色石头6739 2012-08-21 2012-08-21 10:09:52 by 红色石头6739
[Gaussian] [已完结]出错，怎么回事！ (4/814) 记忆微笑 2012-08-20 2012-08-21 09:22:36 by gujing136
[文章故事] [已完结]求文献Chemistry and Crystal Growth (1/399) dou448708915 2012-08-20 2012-08-21 08:50:32 by wntc
[NBO/AIM] [已完结]nbo分析 分子内氢键 (1/616) B612 2012-08-04 2012-08-21 02:53:51 by 313588908
[Gaussian] [已完结]gaussianview的错误操作怎么后退一步？ (6/1128) xxjiang 2012-08-17 2012-08-21 02:35:25 by 313588908
[Gaussian] [已完结]gaussian作业类型的定义问题 (3/440) xxjiang 2012-08-18 2012-08-21 02:27:19 by 313588908
[Gaussian] [已完结]非平衡溶解下单点计算 (3/462) sunzzlj 2012-08-20 2012-08-20 22:56:21 by sunzzlj
[Gaussian] [已完结]NBO分析笼状结构    ( 1 2 ) (11/1989) zhangji3013 2012-03-09 2012-08-20 14:41:49 by sobereva
[Gaussian] [已完结]急切请教大侠怎么从HOMO和LUMO轨道中看出那个是two-fold degenerate orbital?多谢！ (4/1614) 子橙 2011-08-22 2012-08-20 10:49:02 by ZJboy
[Gaussian] [已完结]高斯09计算分子能量时默认温度是多少？ (4/2319) 312080310 2012-08-17 2012-08-20 09:34:22 by 飞行鸟
[Gaussian] [已完结]俩个反应物（比如一对同分异构体），可能经过同一个过渡态，生成一个产物吗？ (9/2293) wenxianliu 2012-06-02 2012-08-19 19:49:14 by xyzzz986
[Gaussian] g09w与GW5.08是什么关系？ (3/697) lixmc 2012-08-17 2012-08-19 19:01:44 by lixmc
[其他] 高手请进 务灌水 薛定鄂球形座标的换算    ( 1 2 ) (12/1024) 379164065 2012-08-16 2012-08-19 14:57:08 by myli26
[Gaussian] [已完结]Gaussian可以直接求Dyson轨道吗 (2/718) yeliya201 2012-08-17 2012-08-19 10:06:13 by yeliya201
[Gaussian] [已完结]linux64位系统下的Gaussview安装问题 (5/1862) melody3886 2011-09-15 2012-08-18 10:07:29 by waterwood_be
[Gaussian] [已完结]关于二面角扫描的结果，大神进来帮忙看一下 (9/1208) xyz7819227 2012-08-14 2012-08-18 10:02:56 by xyz7819227
[ADF/Dal ] [已完结]ADF的EDA分析如何做the gross population of the fragment orbitals (3/772) 乐逍遥741 2012-02-09 2012-08-17 19:53:16 by 乐逍遥741
[Gaussian] 用windows server 2008 x64运行GS03好用吗？ (4/781) lixmc 2012-08-17 2012-08-17 17:33:34 by lixmc
[Gaussian] 重装windows系统 Gaussian计算无法进行 (2/522) fsh3175 2012-08-15 2012-08-17 10:56:03 by lishijunzong
[Gaussian] [已完结]Gaussian03 处理Ag原子的问题 (评阅-10) (4/664) daniell251 2012-08-17 2012-08-17 10:47:42 by beefly
[Gaussian] 怎么计算BSSE (2/906) 312080310 2012-08-14 2012-08-16 17:09:17 by hoborchem
[Gaussian] [已完结]route section (2/614) xxjiang 2012-08-15 2012-08-16 09:09:20 by xxjiang
[Gaussian] [已完结]用高斯09计算的tddft方法优化激发态出现问题如何解决？    ( 1 2 ) (15/3365) wutongshun 2011-04-26 2012-08-16 07:53:52 by lihb734
[Gaussian] [已完结]激发态优化---能量震荡---502错误 (7/1358) 阳光向上666 2011-09-09 2012-08-16 07:09:04 by beefly
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