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[热点] 天津大学招2026.09的博士生，欢迎大家推荐交流（博导是本人） a793625982 2026-02-07 刚刚
[Gaussian] [已完结]求利用gaussian中的casscf方法优化自由基激发态构型的步骤！ (0/799) vividelife 2012-09-02 2012-09-02 21:15:10 by vividelife
[Gaussian] [已完结]配合物的吸收光谱问题 (0/316) 德布罗意F 2012-09-02 2012-09-02 19:25:32 by 德布罗意F
[Gaussian] [已完结]sdd+2f如何写？ (0/265) zbb1223 2012-09-02 2012-09-02 00:55:34 by zbb1223
[Gaussian] [已完结]怎么算HOMO和LUMO的重心？ (5/733) huangshp 2012-08-30 2012-09-01 20:40:54 by sobereva
[Gaussian] 关于团簇电离能及Homo轨道的一些问题 (3/683) 312080310 2012-08-14 2012-09-01 13:23:59 by wangf44
[Gaussian] [已完结]算小分子在介电常数=4时的能量，关键词怎么设置？ (1/485) lsylsylsy 2012-08-29 2012-09-01 13:16:20 by agent99
[Gaussian] 请教关于高斯频率计算的问题 (4/780) 111222000 2012-08-31 2012-09-01 08:34:14 by 111222000
[Gaussian] [已完结]计算反应路径 (8/2596) 至秦helen 2012-06-14 2012-09-01 08:00:00 by ZZU2011
[Gaussian] 【求助】Gaussian09作业中断，可否接着断点继续计算？    ( 1 2 ) (11/3110) xmdxn 2010-10-15 2012-09-01 06:28:04 by 飞行鸟
[Gaussian] [已完结]gaussian频率矫正的原因 (2/1059) shuo2008 2012-08-27 2012-09-01 05:41:45 by beefly
[Gaussian] [已完结]求帮忙计算 本人不会    ( 1 2 ) (12/906) bang881029 2012-08-28 2012-08-31 21:48:47 by bang881029
[Gaussian] [已完结]gaussian 基组的读取 (0/201) xxjiang 2012-08-29 2012-08-31 19:28:08 by xxjiang
[Gaussian] [关贴]什么是exciton-coupled theory？？？ (0/288) sangym 2012-08-28 2012-08-31 19:23:44 by sangym
[Gaussian] [已完结][关贴]两个过渡态反应的速率常数计算 (0/241) 至秦helen 2012-08-29 2012-08-31 19:23:10 by 至秦helen
[Gaussian] Error Message #2006 Can't create file Temp input file 'GXX.INP' (0/8103) yhaih52 2012-08-31 2012-08-31 12:49:02 by yhaih52
[Gaussian] [已完结]轨道的具体表示 (7/1038) xxjiang 2012-08-30 2012-08-31 11:16:30 by xxjiang
[Gaussian] 关于频率的计算 (6/1367) xxjiang 2012-08-29 2012-08-31 11:15:19 by xxjiang
[Gaussian] [已完结][关贴]求Gaussian 09 C01 revision for linux? (1/467) liweiyi123456 2012-08-13 2012-08-31 09:03:02 by yjcmwgk
[Gaussian] [已完结][关贴]分子坐标取向问题 (1/298) nwwolfchj 2012-08-30 2012-08-31 01:47:48 by nwwolfchj
[Gaussian] [已完结]Gaussian计算过渡态，温度压强设置 (0/1058) DHY19860208 2012-08-09 2012-08-30 19:47:24 by DHY19860208
[Gaussian] [已完结]opt=cartesian报错，No microiterations with Cartesian or Z-matrix opts。 (0/2389) 雨萍 2012-08-09 2012-08-30 19:37:30 by 雨萍
[Gaussian] [已完结]高斯中各种计算方法的优点和缺点 (2/2762) 源丽 2012-08-05 2012-08-30 19:37:00 by shialchemy
[Gaussian] [已完结]小弟求助 (0/170) xxjiang 2012-08-15 2012-08-30 19:34:01 by xxjiang
[Gaussian] [已完结]如何用高斯计算掺杂硼氮的石墨烯的疏水作用能 (0/958) 战立堂 2012-08-22 2012-08-30 19:32:33 by 战立堂
[Gaussian] [已完结]Gaussian 添加氘代甲醇作为溶剂 (0/823) dfjk-123 2012-08-27 2012-08-30 19:31:08 by dfjk-123
[Gaussian] [已完结]势能面扫描 (0/479) 锋线杀手 2012-08-25 2012-08-30 19:30:15 by 锋线杀手
[Gaussian] [已完结]有限场 (0/234) xxjiang 2012-08-26 2012-08-30 19:29:41 by xxjiang
[Gaussian] [已完结]guass 错误 无法保存 connection:write MDL MOL (0/553) xianziiz 2012-08-16 2012-08-30 19:26:27 by xianziiz
[Gaussian] [已完结]关于gaussianview的route section问题 (0/853) xxjiang 2012-08-17 2012-08-30 19:25:45 by xxjiang
[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 (0/371) 杨寻 2012-08-19 2012-08-30 19:23:59 by 杨寻
[Gaussian] [已完结]Lukovits方程 (0/198) lyacqb 2012-08-27 2012-08-30 19:21:50 by lyacqb
[Gaussian] RMS gradient (0/703) lyacqb 2012-08-28 2012-08-30 19:21:12 by lyacqb
[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！ (1/1543) lltyy 2012-08-28 2012-08-30 08:23:50 by hawk20092009
[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 (6/1442) 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 (6/1184) lty_198211 2012-08-25 2012-08-29 19:00:45 by longway102
[Gaussian] [已完结]gaussian计算结果 (8/1671) xxjiang 2012-08-22 2012-08-29 18:56:08 by luoronggen
[Gaussian] [已完结]内层电子冻结 (1/346) xxjiang 2012-08-27 2012-08-29 18:44:06 by luoronggen
[Gaussian] [已完结]带电基团的计算 (1/1008) 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 (2/758) 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 (1/532) 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？ (5/1295) wazhutao 2012-07-03 2012-08-29 10:52:16 by wazhutao
[Gaussian] [已完结]DOS图的画法 (4/957) zhurl123 2012-08-07 2012-08-29 10:34:57 by zhurl123
[Gaussian] [已完结]如何做Kohn-Sham orbital energy diagram (8/1181) daniell251 2012-08-25 2012-08-29 03:58:39 by sobereva
[Gaussian] [已完结]求基组 (1/245) 晨曦2009127 2012-08-25 2012-08-28 19:02:01 by 晨曦2009127
[Gaussian] [已完结]求助g03w和gview03程序包 (3/1017) landuanku 2012-08-27 2012-08-28 13:20:30 by gujing136
[Gaussian] [已完结]有谁使用过CDA（charge decomposition analysis） (9/2139) 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 (1/2131) 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 (5/1041) aywater 2012-07-10 2012-08-27 20:15:28 by aywater
[Gaussian] 富奎指数 (4/555) 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 (2/744) xiangxiang1 2012-07-28 2012-08-27 10:23:53 by xiangxiang1
[Gaussian] 【求助】动态二阶极化率 (6/885) 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 (5/547) 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 (4/699) chenxiankai 2010-04-26 2012-08-26 07:17:48 by xxjiang
[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 (7/2651) 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 ) (14/1678) 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 (2/339) 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 ) (13/1668) yumu0411 2012-08-22 2012-08-25 08:15:22 by yumu0411
[Gaussian] 请问国内有哪些课题组gaussian比较出名的？ (17/3227) zhuangzk 2012-08-20 2012-08-24 18:40:32 by zhuangzk
[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？ (1/391) yangbo33 2012-08-24 2012-08-24 15:15:21 by ifree
[Gaussian] [已完结]【求助】计算NBO电荷时提示L607错误 (2/889) 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？ (7/1988) 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 (9/881) 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） (5/785) cenwanglai 2012-08-20 2012-08-23 21:34:44 by tiechong
[Gaussian] [已完结]计算语法错误    ( 1 2 ) (13/880) 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 ) (11/2152) lingzg2007 2012-08-17 2012-08-22 22:50:10 by ZJboy
[Gaussian] [已完结]特定频率超极化率的计算 (0/236) 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 (8/1175) t13340033021 2012-08-15 2012-08-22 16:44:19 by t13340033021
[Gaussian] [已完结]求助 高斯计算 (0/327) 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
[Gaussian] [已完结]lanl2dz基组是基于什么样的物理模型 (5/2075) chenxf122 2011-05-23 2012-08-22 11:29:57 by nyzhaoyin
[Gaussian] [已完结]求助！mp2单点能出错 (4/590) 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 ) (15/2383) 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 ) (13/1038) xyz7819227 2012-08-20 2012-08-21 15:53:51 by xyz7819227
[Gaussian] [已完结]gaussian出错 (4/779) 张爽加油 2012-08-19 2012-08-21 13:03:34 by 张爽加油
[Gaussian] [已完结]出错，怎么回事！ (4/837) 记忆微笑 2012-08-20 2012-08-21 09:22:36 by gujing136
[Gaussian] [已完结]gaussianview的错误操作怎么后退一步？ (6/1143) 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 (3/444) 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 ) (11/2014) 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！ (4/1628) 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？ (4/2332) 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？ (9/2304) wenxianliu 2012-06-02 2012-08-19 19:49:14 by xyzzz986
[Gaussian] g09w与GW5.08是什么关系？ (3/715) lixmc 2012-08-17 2012-08-19 19:01:44 by lixmc
[Gaussian] [已完结]Gaussian可以直接求Dyson轨道吗 (2/719) 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 (5/1887) 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 (9/1230) xyz7819227 2012-08-14 2012-08-18 10:02:56 by xyz7819227
[Gaussian] 用windows server 2008 x64运行GS03好用吗？ (4/788) 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 (2/538) 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) (4/674) daniell251 2012-08-17 2012-08-17 10:47:42 by beefly
[Gaussian] 怎么计算BSSE (2/909) 312080310 2012-08-14 2012-08-16 17:09:17 by hoborchem
[Gaussian] [已完结]route section (2/615) 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 ) (15/3403) 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 (7/1383) 阳光向上666 2011-09-09 2012-08-16 07:09:04 by beefly
[Gaussian] 【求助】高斯菜鸟求助激发态问题    ( 1 2 3 ) (24/1604) 香奈儿3182 2010-10-29 2012-08-16 05:53:27 by 梦话
[Gaussian] [已完结]过渡态优化不收敛，急！！！ (8/2072) qingjing99 2011-10-11 2012-08-16 05:48:55 by 梦话
[Gaussian] [已完结]请教使用GV画HOMO和LUMO轨道图问题    ( 1 2 ) (17/2042) yangwenpeng 2012-07-25 2012-08-15 20:05:05 by yangwenpeng
[Gaussian] [已完结]请教一个关于单点能校正的问题    ( 1 2 ) (11/1663) qzhost 2012-08-11 2012-08-15 15:57:58 by qzhost
[Gaussian] [已完结]高斯03求助 (6/667) xxjiang 2012-08-14 2012-08-14 17:19:02 by RainSun001
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