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[热点] 【长期招聘】复旦大学 AI 制药实验室 博士后招聘 第三种态度 2026-11-04 刚刚
[Gaussian] 关于输入文件共价键的问题！ (2/543) nybz1986lizi 2011-05-06 2011-05-06 19:47:55 by nybz1986lizi
[Gaussian] [已完结]L601.exe (0/637) shuai6974 2011-05-06 2011-05-06 16:09:09 by shuai6974
[Gaussian] [已完结][关贴]如何判断 intramolecular charge transfer (ICT) (评阅+3) (5/2267) tandz 2011-05-06 2011-05-06 12:27:14 by xuefangyu09
[其他] 最近净是不幸的消息......    ( 1 2 3 4 5 ) (评阅+3) (45/6496) coolrainbow 2011-05-04 2011-05-06 11:35:34 by liujin06
[HyperCh ] [已完结]请问买个Hyperchem软件大概要多少钱啊？ (0/1532) aw_1527 2011-05-06 2011-05-06 11:16:22 by aw_1527
[Gaussian] [已完结]高斯能计算氢键吗？ (0/1572) kongtingyue 2011-05-06 2011-05-06 10:38:57 by kongtingyue
[其他] JACS计算文章之二：    ( 1 2 ) (评阅+10) (13/2967) erylingjet 2011-05-05 2011-05-06 10:21:31 by gmy1990
[Gaussian] [已完结]VMOdes的解密码 (0/313) tandz 2011-05-06 2011-05-06 09:41:42 by tandz
[Gaussian] [已完结]G09激发态优化出错··· (1/728) wuhan13517 2011-05-05 2011-05-06 08:40:03 by daiyulan85
[Gaussian] [已完结]请教高手:计算金属体系时出错~~ (1/503) sparkhsl 2011-05-05 2011-05-05 22:43:42 by recoli
[Gaussian] [已完结]gaussian求助 大侠救命 (6/1100) 好一颗大头菜 2011-04-25 2011-05-05 22:34:17 by XYLF
[Gaussian] [已完结]求助 高斯09运行polar关键词时出现L111终止错误，如何消除。 (0/429) zky322003 2011-05-05 2011-05-05 19:57:26 by zky322003
[HyperCh ] [已完结]急问:带电荷分子在计算描述符前怎么优化? (0/587) yjt0517 2011-05-05 2011-05-05 16:13:59 by yjt0517
[Gaussian] 【求助】苦苦寻求Gaussian (5/769) epassion 2011-03-28 2011-05-05 15:54:16 by wsyfenglang
[Gaussian] [已完结]用DFT/6-31G*得到的过渡态为啥在DFT/6-311G*下就不对了呢？ (3/1354) zhengpc3505 2011-04-24 2011-05-05 15:36:33 by wsyfenglang
[Gaussian] [已完结]初学者请教各位大侠二茂铁的赝势优化问题（毕业论文，急） (2/656) lyjiang1009 2011-05-04 2011-05-05 15:17:04 by lyjiang1009
[Gaussian] 如何将高斯计算结果以极坐标的形式输出 (0/579) kong我就是我 2011-05-05 2011-05-05 15:08:53 by kong我就是我
[Gaussian] [已完结]显示程序在运行，却打不开 (5/2569) charityqi 2011-05-02 2011-05-05 13:24:00 by heyo_123
[量化新手 ] [已完结]国内外做量化的大牛    ( 1 2 ) (10/4043) samanthafeng 2011-05-04 2011-05-05 12:24:48 by samanthafeng
[HyperCh ] [已完结]请教高手Hyperchem优化问题，急~~ (3/792) aw_1527 2011-05-04 2011-05-05 11:38:48 by aw_1527
[Gaussian] 【求助】按论坛方法安装Gaussian09出错    ( 1 2 ) (10/2792) bjwang 2010-11-11 2011-05-05 10:44:56 by xiao72379
[Gaussian] [已完结]关于Gaussian的一个warning (2/1727) danyinggian 2011-05-04 2011-05-05 02:50:59 by mchen10
[Gaussian] [已完结]计算出错 这是为什么 (4/1574) ww1987 2011-05-04 2011-05-04 22:48:30 by ww1987
[Gamess/ ] CC理论的解析梯度早就有了，为什么GAMESS还没有加进去？ (2/899) coolrainbow 2011-05-04 2011-05-04 22:33:48 by chrinide
[Gaussian] [已完结]关于B3LYP/6-311 + G**的星号问题 (6/2293) breezels 2011-05-04 2011-05-04 21:37:18 by 求学之子
[Gaussian] [已完结]高斯view中怎么使用对称功能，比如c3,结构。具体步骤。谢谢了 (1/1014) yifengyejin 2011-05-04 2011-05-04 16:33:00 by gmy1990
[Gaussian] [已完结]Gaussian view 结构 (3/600) geziqi111 2011-05-04 2011-05-04 16:32:50 by 陈艳cy
[Gaussian] [已完结]如何计算化合物的生成焓？！谢谢各位兄弟姐妹啦！！ (金币≥1)(1/67) WSRR8342 2011-05-04 2011-05-04 16:26:05 by tweety1023
[Gaussian] [已完结]请问有人做过ge转移质子的过渡态吗？？？ (2/360) wslnwzj 2011-05-02 2011-05-04 12:12:52 by wslnwzj
[Gaussian] [已完结]stuttgart+2f1g基组 (0/387) 刘志凌 2011-05-04 2011-05-04 12:11:52 by 刘志凌
[Gaussian] 【求助】请高手指点出错原因 (16/3856) 低调先生 2011-03-16 2011-05-04 10:41:36 by wenxianliu
[Gaussian] 【求助】高斯计算出错，寻高手指点 (2/851) zhaolei1696 2011-04-08 2011-05-04 10:26:57 by wenxianliu
[Gaussian] 【求助】请问这是什么错误？ (4/1347) convenient 2011-04-07 2011-05-04 10:21:44 by wenxianliu
[Gaussian] [已完结]怎么不改变对称性 (8/1057) zzl7337 2011-04-24 2011-05-04 09:59:53 by wenxianliu
[Gaussian] [已完结][关贴]离子对 (0/425) 刘志凌 2011-05-04 2011-05-04 09:49:34 by 刘志凌
[Gaussian] [已完结]结构优化的问题 (2/980) hhaifeng 2011-05-03 2011-05-04 09:31:33 by jin912
[量化新手 ] [已完结]带有单电子的化合物如何优化 (6/1206) zhaoyxcas 2011-04-25 2011-05-03 21:42:39 by zhaoyxcas
[个人文集] 【小卒个人文集】在量子化学与第一性原理领域，所谓牛人就是做简单工作的人    ( 1 2 3 ) (评阅+5) (25/5112) yjcmwgk 2011-03-14 2011-05-03 19:05:46 by 伟明
[其他] 师兄经常替大老板审理论化学的稿子 今天说了一些感人肺腑的言论    ( 1 2 3 4 5 6 .. 9 ) (评阅+3) (84/8907) pw91 2011-04-27 2011-05-03 16:16:56 by chenyee
[Gaussian] [已完结]知道三条边的长度，怎么画出来总是一条边长会微小的变化。难道非要算出夹角 (4/1203) yifengyejin 2011-05-02 2011-05-03 15:59:14 by XYLF
[Gaussian] [已完结]基组 (3/767) 长乐未央 2011-05-03 2011-05-03 15:24:04 by 马舒野
[量化图形 ] [已完结]fchk文件gaussionview打不开？ (2/1087) brlxdx2009 2011-05-02 2011-05-03 12:04:45 by brlxdx2009
[Gaussian] [已完结]求助energy 与二面角的关系曲线如何做 (4/1113) nlwxp 2011-04-29 2011-05-03 00:59:26 by XYLF
[Gaussian] [已完结]高斯view中我确定不了原子的位子,想通过两条键长的交点确定,怎么弄 (5/2135) yifengyejin 2011-04-30 2011-05-03 00:55:45 by XYLF
[量化新手 ] [已完结]新手请教个问题 (2/603) Aari123 2011-05-02 2011-05-02 22:22:00 by 伟明
[Gaussian] [已完结]模拟计算分子的能态-非常急，谢谢！ (9/1035) heyu2009 2011-04-26 2011-05-02 15:18:41 by heyu2009
[Gaussian] [已完结]用DFT-D方法是要做BSSE校正么 (4/1390) liujkbenben 2011-04-26 2011-05-02 11:38:36 by gtolv8688
[Gamess/ ] [已完结]什么是 TM elements， valence DZ quality contraction， (0/537) ywfsxh 2011-05-01 2011-05-01 22:12:13 by ywfsxh
[Gamess/ ] 【求助】Gamess 如何给原子加上其他轨道的Gaussians？ (5/1048) ywfsxh 2011-02-18 2011-05-01 17:32:11 by ywfsxh
[Molpro/ ] 【求助】请教Molpro里如何计算Rydberg态 (5/1568) major016 2010-10-30 2011-05-01 11:13:08 by 风之飘渺
[Molpro/ ] 【求助】关于diagnal born oppenheimer correction (2/620) yaya_xiao 2011-03-06 2011-05-01 09:17:13 by xiaosui1982
[Gaussian] 高斯03和09可以在linux下同时安装吗？ (12/2903) ronnie5031 2011-04-26 2011-05-01 00:41:23 by ronnie5031
[Gaussian] [已完结]HTCH 和B3LYP两个泛函计算ecd的区别 (1/564) kekexiliwolf 2011-04-30 2011-04-30 10:54:16 by sculhf
[Gaussian] [已完结]对于使用混合基组计算热力学的一些问题 (4/1234) 20928140 2011-04-29 2011-04-30 10:47:54 by sculhf
[量化图形 ] 【求助】DOS用什么软件可以模拟 谢谢 (7/1334) Miracle922 2010-08-29 2011-04-30 09:41:23 by LuPeng5366
[Gaussian] [已完结]高斯view中调节键长时怎么使四五个原子组成一个团（group）,和另一个原子之间进行调节 (4/2527) yifengyejin 2011-04-29 2011-04-29 23:01:51 by mchen10
[Gaussian] 求助 (1/332) sjjnew101 2011-04-29 2011-04-29 22:19:32 by beefly
[Gaussian] [已完结]请问大侠一下下面这个图用Gaussion怎么算和做出来的啊？ (1/800) LuPeng5366 2011-04-29 2011-04-29 22:16:20 by LuPeng5366
[HyperCh ] [已完结]用Hyperchem进行蒙特卡洛模拟 (2/805) tzih 2011-04-29 2011-04-29 21:37:09 by ghcacj
[Gaussian] [已完结]怎么在输出文件里查看交换积分和重叠积分的值 (2/648) jinwenyang 2011-04-29 2011-04-29 17:17:53 by jinwenyang
[Gaussian] [已完结]怎么画 bond-distance及能量的曲线啊，文献上定义为dissociation curve，更像是势能图 (3/2027) mophyworld 2011-04-26 2011-04-29 16:48:26 by nlwxp
[Gamess/ ] 【求助】Gamess 安装报错？ (5/2066) ywfsxh 2011-01-23 2011-04-29 14:50:52 by xianxianlu
[HyperCh ] 【求助】NWCHEM编译 (1/790) quantum999 2010-12-30 2011-04-29 14:48:09 by xianxianlu
[Gaussian] [已完结]怎么计算离解能？    ( 1 2 ) (评阅+1) (13/1860) shenailin 2011-04-28 2011-04-29 11:18:31 by shenailin
[Gaussian] [已完结]计算反应焓变 (0/1377) gldou 2011-04-29 2011-04-29 10:51:26 by gldou
[量化新手 ] [已完结][关贴]分子中多个活泼氢的反应活性可以通过理论计算吗 (2/750) zhaojincan 2011-04-29 2011-04-29 10:19:31 by linzhongaiguo
[Gamess/ ] [已完结]Gamess-NEDA求助... (2/852) 亍寞 2011-04-28 2011-04-28 22:52:13 by 亍寞
[Gaussian] [已完结]在UNIX环境下计算激发态怎么编辑命令（新手求助） (评阅+1) (金币≥20)(3/55) leigang812 2011-04-28 2011-04-28 20:13:55 by leigang812
[Gamess/ ] [已完结]初学gamess，请教一些关于MCSCF计算的问题 (6/1921) wuy069 2011-04-27 2011-04-28 19:54:36 by wuy069
[Gaussian] [已完结]高斯view的几个图，大家帮帮我，我是初学高斯,请给出详细的画图步骤。谢谢了 (2/848) yifengyejin 2011-04-28 2011-04-28 18:14:22 by yongma2008
[ADF/Dal ] [已完结]求：ADF 最新 licence，谢谢哈 (1/534) lipeng87 2011-04-28 2011-04-28 14:13:41 by wuy069
[Gaussian] 发现了Gaussian03个一个bug，Gaussian09已经修复 (0/618) dfjk-123 2011-04-28 2011-04-28 14:13:34 by dfjk-123
[Gaussian] [已完结]有个问题请教大家 (1/647) zh1985 2011-04-28 2011-04-28 14:07:43 by zh1985
[Gaussian] [已完结]高斯优化过程的参数设置 (0/1121) guohui_Hao 2011-04-28 2011-04-28 13:53:50 by guohui_Hao
[Gaussian] [已完结]如何找乙烯双分子层的过渡态 (0/354) jinwenyang 2011-04-28 2011-04-28 13:24:41 by jinwenyang
[Gaussian] [已完结]请教计算固态升华函用Polizer方法里面的几个参数怎么计算获得？ (0/442) 子橙 2011-04-28 2011-04-28 11:26:17 by 子橙
[其他] RSC数据库的Rss feed 连接是不是不可以用了？ (0/719) bianyuan2680 2011-04-28 2011-04-28 09:36:23 by bianyuan2680
[量化新手 ] [已完结]请问：在结构化学 Chinese J. Struct. Chem. 上投文章第一次反馈回来的信息需要多久 (2/608) shazhishao 2011-04-27 2011-04-28 09:19:43 by shazhishao
[量化图形 ] [已完结]Molekel5.4不能正交显示么？ (评阅+1) (0/318) zsjan 2011-04-28 2011-04-28 09:15:18 by zsjan
[Gaussian] [已完结]急求高斯优化参数 force 和displacement 设置方法 (评阅+1) (0/532) guohui_Hao 2011-04-28 2011-04-28 08:36:45 by guohui_Hao
[Gaussian] [已完结]Gaussian中怎样固定键角?    ( 1 2 ) (金币≥1)(10/101) konglingqian 2011-04-25 2011-04-27 23:25:24 by zmcommon
[Gaussian] [已完结]找过渡态可以用小基组？ (2/467) agent99 2011-04-26 2011-04-27 21:14:53 by agent99
[其他] 电子结构理论发展简图 (评阅+10) (6/2254) 375642546 2011-04-25 2011-04-27 19:41:38 by cenwanglai
[量化新手 ] 【求助】请问dmol中orbital cutoff和multipolar expansion怎么设置啊？ (1/2544) rongfu1937 2010-12-04 2011-04-27 19:13:21 by zengfp_buct
[量化新手 ] 【求助】请教帖子中6种4-取代芳基丁烯结构中烯键的稳定性次序，先赞助66币币 (15/3052) richen0564 2011-02-15 2011-04-27 18:34:34 by a349857460
[Gaussian] [已完结]gaussian的几个参数设置 (4/1151) guohui_Hao 2011-04-26 2011-04-27 15:45:28 by xj544
[Gaussian] [已完结]SDD基组求助 (0/755) angelxsw 2011-04-27 2011-04-27 15:30:45 by angelxsw
[Gaussian] [已完结]Guassian求助：TDDFT的L914出错，出现Unable to match L and R vectors in BiOrth (3/1290) xingyexue 2011-04-27 2011-04-27 14:40:37 by gmy1990
[Gamess/ ] Activation Strain模型 (0/396) weixiguang 2011-04-27 2011-04-27 14:39:18 by weixiguang
[Gaussian] [已完结]高斯求助 (1/296) dxjdmy 2011-04-26 2011-04-27 09:52:55 by xj544
[Gaussian] 大分子的虚频如何消除 (3/646) chunchi77726 2011-04-24 2011-04-27 09:30:08 by mchen10
[Gaussian] 【求助】IRC计算出错 (5/1564) zzti314 2010-12-13 2011-04-27 09:26:25 by mchen10
[Gaussian] 【求助】位置不同，自旋多重度不同？频率出错..... (6/2510) 371131990 2011-04-17 2011-04-27 09:14:18 by 雪狼乖乖
[Gaussian] [已完结]ganssian新手，请教高手。看谁能回答我这个问题    ( 1 2 ) (13/2465) 军拥天下 2011-04-25 2011-04-27 09:02:29 by boylc789
[Gaussian] [已完结]单点能计算 (0/488) lyy880530 2011-04-26 2011-04-26 21:37:30 by lyy880530
[Gaussian] [已完结]如何做MP2? (0/912) liujkbenben 2011-04-26 2011-04-26 20:32:29 by liujkbenben
[Gaussian] [已完结]初学者请教MP2 (2/401) liujkbenben 2011-04-19 2011-04-26 20:28:51 by liujkbenben
[Gaussian] [已完结]非线性的计算方法 (0/197) 365tian 2011-04-26 2011-04-26 18:39:11 by 365tian
[Gaussian] 【求助】CIS 激发态的电子排布问题 (2/492) chuchu6816 2011-03-25 2011-04-26 17:33:31 by lihb734
[Gaussian] [已完结]请教高手，可以帮我看一下这个题吗？ (9/1156) 军拥天下 2011-04-20 2011-04-26 15:44:03 by 军拥天下
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