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[热点] 申博求助 Katrinae 2026-10-31 刚刚
[Gaussian] [已完结][关贴]分子坐标取向问题 (1/379) nwwolfchj 2012-08-30 2012-08-31 01:47:48 by nwwolfchj
[文章故事] [已完结]Two-dimensional crystallization 文献 (1/534) dou448708915 2012-07-30 2012-08-30 19:49:06 by shialchemy
[量化新手 ] [已完结]求法关于 用MS计算石墨烯的文献 (0/404) cjl1761 2012-08-07 2012-08-30 19:48:00 by cjl1761
[Gaussian] [已完结]Gaussian计算过渡态，温度压强设置 (0/1128) DHY19860208 2012-08-09 2012-08-30 19:47:24 by DHY19860208
[其他] 有没有系统介绍构建力场参数的书？？？？？？？？？？？？？？？ (0/326) xiaowandouer 2012-08-10 2012-08-30 19:46:57 by xiaowandouer
[Gaussian] [已完结]opt=cartesian报错，No microiterations with Cartesian or Z-matrix opts。 (0/2462) 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 (2/2899) 源丽 2012-08-05 2012-08-30 19:37:00 by shialchemy
[其他] [已完结]就差这一步 (0/258) tanwanbaobao 2012-08-15 2012-08-30 19:35:15 by tanwanbaobao
[Gaussian] [已完结]小弟求助 (0/234) 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 (0/1010) 战立堂 2012-08-22 2012-08-30 19:32:33 by 战立堂
[量化图形 ] [已完结]molekel 5.3是否不能自己生成电荷查分密度？ (1/554) Joannaouc 2012-08-12 2012-08-30 19:31:31 by Joannaouc
[Gaussian] [已完结]Gaussian 添加氘代甲醇作为溶剂 (0/890) dfjk-123 2012-08-27 2012-08-30 19:31:08 by dfjk-123
[Linux应 ] 一个scsi盘一个raid盘的分区问题 (0/425) kingleaves 2012-08-24 2012-08-30 19:30:52 by kingleaves
[Gaussian] [已完结]势能面扫描 (0/526) 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 (0/287) 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 (0/610) xianziiz 2012-08-16 2012-08-30 19:26:27 by xianziiz
[Gaussian] [已完结]关于gaussianview的route section问题 (0/907) xxjiang 2012-08-17 2012-08-30 19:25:45 by xxjiang
[量化新手 ] [已完结]MS建模求助 (0/268) 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) (0/306) 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 (0/420) 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 (0/705) ZJboy 2012-08-19 2012-08-30 19:23:48 by ZJboy
[Gaussian] [已完结]Lukovits方程 (0/235) 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 (0/431) mplanck 2012-08-28 2012-08-30 19:21:26 by mplanck
[Gaussian] RMS gradient (0/752) 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 (1/619) 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) (12/2342) 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 ) (11/2904) 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 ) (13/1788) guolianshun 2011-03-30 2012-08-30 09:53:55 by sqh929
[Multiwfn] [已完结]MultiWFN产生的.cub问题 (2/858) 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！ (1/1776) 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 ) (25/4603) qzhaosdu 2011-04-13 2012-08-30 05:25:37 by hawk20092009
[其他] [已完结]高手帮忙解谱 (4/670) 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 ) (11/1517) lhjxgy 2012-08-28 2012-08-29 19:41:47 by wanggx10
[Gaussian] [已完结]求助UV图谱模拟 (6/1983) 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 (6/1479) 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？ (2/836) vigaryang 2011-07-30 2012-08-29 18:58:55 by luoronggen
[Gaussian] [已完结]gaussian计算结果 (8/2355) 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？ (4/1024) 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 (1/404) xxjiang 2012-08-27 2012-08-29 18:44:06 by luoronggen
[Gaussian] [已完结]带电基团的计算 (1/1127) 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 (2/916) 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 (1/660) 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？ (5/1430) wazhutao 2012-07-03 2012-08-29 10:52:16 by wazhutao
[Gaussian] [已完结]DOS图的画法 (4/1138) zhurl123 2012-08-07 2012-08-29 10:34:57 by zhurl123
[其他] [已完结]glide 对接 (2/542) 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 (8/1532) daniell251 2012-08-25 2012-08-29 03:58:39 by sobereva
[Gaussian] [已完结]求基组 (1/308) 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 (1/366) ghyyhl 2012-08-28 2012-08-28 14:26:33 by arsc
[Gaussian] [已完结]求助g03w和gview03程序包 (3/1178) 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？ (5/1348) 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） (9/2675) kathy2008 2011-09-14 2012-08-28 07:23:36 by chuanan027
[Gaussian] [已完结]MOs (1/689) 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 (1/2286) 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 (5/1217) aywater 2012-07-10 2012-08-27 20:15:28 by aywater
[Gaussian] 富奎指数 (4/727) 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 (2/955) xiangxiang1 2012-07-28 2012-08-27 10:23:53 by xiangxiang1
[Gaussian] 【求助】动态二阶极化率 (6/1116) 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 (5/700) 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 (4/929) 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！ (6/1187) 婷婷-啦啦 2012-08-23 2012-08-26 01:23:04 by ZJboy
[其他] DPD (5/751) 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？ (16/3293) 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 (7/3430) 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 ) (14/2143) 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 (2/444) 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 ) (13/2273) yumu0411 2012-08-22 2012-08-25 08:15:22 by yumu0411
[NBO/AIM] [已完结]AIM2000 (1/479) 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？ (17/4172) zhuangzk 2012-08-20 2012-08-24 18:40:32 by zhuangzk
[Molpro/ ] 各位为什么选择molpro？ (4/1534) 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？ (1/497) 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？ (7/1622) 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 (2/1023) 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？ (7/2675) 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 (9/1121) 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） (5/975) cenwanglai 2012-08-20 2012-08-23 21:34:44 by tiechong
[Gaussian] [已完结]计算语法错误    ( 1 2 ) (13/1139) 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 ) (11/3055) lingzg2007 2012-08-17 2012-08-22 22:50:10 by ZJboy
[ADF/Dal ] [已完结]NBO分析 (8/1714) 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 (0/288) 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 (8/1514) t13340033021 2012-08-15 2012-08-22 16:44:19 by t13340033021
[Gaussian] [已完结]求助 高斯计算 (0/380) 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 (2/903) 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) (130/11810) 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 (5/2771) 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) (3/1944) 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 (4/761) 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 ) (15/3036) 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 ) (13/1313) xyz7819227 2012-08-20 2012-08-21 15:53:51 by xyz7819227
[Gaussian] [已完结]gaussian出错 (4/1017) 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 (0/315) 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 (0/583) 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 (0/325) 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！ (4/1085) 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 (1/490) 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 (1/752) 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？ (6/1505) 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 (3/581) 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 (3/628) 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 ) (11/2595) 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！ (4/1953) 子橙 2011-08-22 2012-08-20 10:49:02 by ZJboy
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