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全部 文章故事 个人文集 Gaussian 量化图形可视化软件 NBO/AIM ADF/Dalton Molpro/Molcas Gamess/Q-Chem HyperChem/NWChem ChemOffice Multiwfn Turbomole/ORCA SAPT/AOMix/Swizard Semi-empirical 量化新手直通车 Linux应用 其他 版务
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[热点] 2025 - Directed C‐H Bond Functionalization asymmsyn 2026-01-19 刚刚
[Gaussian] [已完结]求一篇文献~~灰常感谢！ (1/204) yangxinyeah 2011-09-06 2011-09-06 16:14:09 by 贵在坚持
[量化新手 ] [已完结]关于中间体的问题 (0/251) happy111839 2011-09-06 2011-09-06 15:04:23 by happy111839
[Gaussian] [已完结]高斯IRC方向问题，急！！！ (4/1945) 兰亭の序 2011-08-30 2011-09-06 10:28:42 by l蓝刺猬
[Gaussian] [已完结]Gaussian自由能 (2/401) wenhai666666 2011-09-06 2011-09-06 09:42:57 by wenhai666666
[Gaussian] [已完结]怎么画模拟光电子谱？需要高斯的那些输出数据 (2/358) kekemi_1127 2011-09-05 2011-09-06 09:09:27 by kekemi_1127
[Gaussian] [已完结]请问关于用GView查看ESP的问题 (0/577) rainandstar 2011-09-05 2011-09-05 16:49:43 by rainandstar
[其他] [已完结]JCC 里面有communication分类么？ (0/283) 亍寞 2011-09-05 2011-09-05 12:33:54 by 亍寞
[量化图形 ] [已完结]已查到，谢谢 (0/189) honger0080 2011-09-05 2011-09-05 11:52:29 by honger0080
[Gaussian] [已完结]GaussView的一点小问题~求帮助~ (3/571) 中山李 2011-09-03 2011-09-05 09:13:57 by 中山李
[量化图形 ] [已完结]这种二维平面图除了NBOView还有什么软件可以画？ (1/967) jianqin 2011-09-03 2011-09-04 21:48:11 by sobereva
[Gaussian] [已完结]求助——谁能给个Gaussview 和SymApps软件？？？ (1/379) joe2000 2011-09-03 2011-09-04 20:26:51 by joe2000
[Gaussian] [已完结]跃迁百分数 TDDFT (1/405) sunhaitao 2011-09-04 2011-09-04 12:34:05 by 锋线杀手
[Gaussian] [已完结]芳香性 (5/556) zhaoyxcas 2011-08-25 2011-09-04 11:37:46 by zhaoyxcas
[Gaussian] [已完结]量化中出错的log文件 (5/1839) 我家小屁孩 2011-08-24 2011-09-04 10:34:01 by fwenling0506
[Gaussian] [已完结]请问BSSE矫正得到的能量的精度以及其他 (0/318) rainandstar 2011-09-03 2011-09-03 22:48:09 by rainandstar
[Gaussian] [已完结]高斯03    ( 1 2 ) (14/932) nan1026feng 2011-08-13 2011-09-03 18:18:48 by 游子8921
[Gaussian] [已完结]求解the single electron density？ (3/446) zenghua63 2011-08-31 2011-09-03 16:49:07 by zenghua63
[Linux应 ] [已完结]那位虫子来帮我解释下这个pbs文件 (1/332) tiechong 2011-09-02 2011-09-03 01:32:18 by mchen10
[Gaussian] [已完结]过渡态计算 (9/1874) rock0927 2011-06-14 2011-09-02 23:38:01 by 游子8921
[ADF/Dal ] [已完结]多金属氧簇离子计算 (1/397) liuyusuc 2011-09-01 2011-09-02 21:10:25 by voleyes
[ChemOff ] [已完结]chemoffice做图啊 (3/633) feifei2890 2011-08-31 2011-09-02 18:11:39 by feifei2890
[其他] [已完结]在Materials studio 5.0中，怎么对物质的晶体结构中元素进行标注， (0/2207) zhangxu2050 2011-09-02 2011-09-02 17:14:04 by zhangxu2050
[Gaussian] [已完结][关贴]频率校正 (0/531) xchem6628 2011-09-02 2011-09-02 14:29:09 by xchem6628
[其他] [已完结]找文献 (6/385) 李倩1986 2011-08-31 2011-09-02 13:01:16 by 李倩1986
[Gaussian] [已完结]TDDFT计算断电终止，怎么接着计算？ (4/553) kuku6666 2011-08-29 2011-09-02 11:59:14 by kuku6666
[Linux应 ] [已完结]ubuntu怎么用pppoe上网？ (5/984) zyj8119 2011-04-21 2011-09-02 10:00:58 by liuhuisfp
[量化新手 ] [已完结]垂直电离势和绝热电离势的区别 (2/757) lilier 2011-09-01 2011-09-02 09:47:11 by lilier
[Gaussian] [已完结]求助吸附能和BSSE的计算 (0/423) cj4566 2011-09-02 2011-09-02 06:53:15 by cj4566
[Gamess/ ] [已完结]virtual orbital in GVB of GAMESS (0/306) ywfsxh 2011-09-01 2011-09-01 20:59:15 by ywfsxh
[Gaussian] [已完结]GuassSum和Guassview画出的UV图形不一样 (0/279) 雨晨田木 2011-09-01 2011-09-01 13:10:22 by 雨晨田木
[Gaussian] [已完结]Gaussian 高手出来吧 (8/1255) fegnzaixie 2011-08-16 2011-09-01 11:20:55 by chuchu6816
[Gaussian] [已完结]Gview求助 (4/477) 锋线杀手 2011-08-31 2011-09-01 10:05:31 by liuzhengjun0427
[Gaussian] [已完结]jpca评审意见求助 (6/905) sunhaitao 2011-08-30 2011-08-31 23:45:31 by beefly
[ADF/Dal ] [已完结]ADF计算两个碎片能量分割时出现的错误 (2/692) luolun2008 2011-08-27 2011-08-31 22:36:33 by jintongyin
[Gaussian] [已完结]结构优化 l502错误 (4/2985) aliya0719 2011-08-29 2011-08-31 14:46:38 by aliya0719
[量化新手 ] [已完结]过渡态与反应机理求助 (8/1030) happy111839 2011-08-25 2011-08-31 07:48:11 by happy111839
[Gaussian] [已完结]用高斯计算溶剂效应，错误信息不一样！ (1/885) wwliang0302 2011-08-22 2011-08-30 21:01:36 by wwliang0302
[Gaussian] [已完结]高斯DFT方法能否获得分子的electron correlation能 (1/214) lihuiran818 2011-08-30 2011-08-30 20:37:53 by linzhongaiguo
[Gaussian] [已完结]急！！！初学者请教 (6/955) hhx456 2011-08-12 2011-08-30 20:06:14 by emmaxue
[Gaussian] [已完结]如何救活不小心关掉的计算 (1/528) beipiao616 2011-08-27 2011-08-30 19:14:38 by yongma2008
[Gaussian] [已完结]溶剂效应优化计算出错 (6/2401) huangraul 2011-07-21 2011-08-30 16:59:05 by voleyes
[Gaussian] [已完结]gaussview中如何设置qst2 (2/1290) charityqi 2011-07-14 2011-08-30 16:58:11 by emmaxue
[Gaussian] [已完结][关贴]怎样计算classical dipole-dipole interaction ？ (0/160) guanjiwen 2011-08-22 2011-08-30 16:13:54 by guanjiwen
[Gaussian] [已完结]轨道相关的问题 (0/254) bird37 2011-08-26 2011-08-30 16:11:29 by bird37
[Gaussian] [已完结]求 高斯 error 归纳总结 (2/287) XYLF 2011-08-19 2011-08-30 12:16:23 by XYLF
[Gaussian] [已完结]gaussian计算的优化结果文件修剪问题 (3/543) realmanster 2011-08-28 2011-08-30 09:15:12 by liuzhengjun0427
[Gaussian] [已完结]轨道能量 (2/282) zml2009 2011-08-29 2011-08-29 20:22:59 by zml2009
[Gaussian] [已完结]在反应机理中遇到这样的问题我又迷糊了，欢迎虫子们进来指点下 (5/1061) xiaowandouer 2011-08-03 2011-08-29 18:15:03 by xiaowandouer
[Gaussian] [已完结]高斯计算die (4/512) liuyusuc 2011-08-15 2011-08-28 21:36:16 by emmaxue
[Gaussian] [已完结]analytic 2nd derivatives是什么？ (4/1329) mscic 2011-08-27 2011-08-28 19:47:43 by coolrainbow
[其他] [已完结]求助唐敖庆院士的量子化学 (1/483) 丁文琼 2011-08-28 2011-08-28 09:39:41 by hakuna
[其他] [已完结]求助帮忙算高斯任务 (0/282) wang0912302 2011-08-27 2011-08-27 22:02:18 by wang0912302
[Gaussian] [已完结]新手求助，如何利用反应物和产物需找中间态或者是过渡态？ (2/848) 迷茫的小飞侠 2011-08-27 2011-08-27 19:05:24 by ahehyh
[量化新手 ] [已完结]优化后的能量与单点计算的能量不相同 (4/1236) yolanda_z 2011-07-30 2011-08-27 16:48:57 by boylc789
[Gaussian] [已完结]小型服务器    ( 1 2 ) (15/910) llwwwh 2011-08-11 2011-08-27 10:36:32 by llwwwh
[Gaussian] [已完结]NICS (3/967) ww1987 2011-04-27 2011-08-27 08:44:40 by zhaoyxcas
[Gaussian] [已完结]请问b3lyp/6-311+g(d)的zpe和频率校正因子各是多少？ (1/335) 望天定远 2011-08-23 2011-08-26 18:24:43 by luoronggen
[Gaussian] [已完结]关于过渡态的一个问题 (2/282) liuzhengjun0427 2011-08-26 2011-08-26 18:08:46 by luoronggen
[Gaussian] [已完结]求助：gauss09优化H2出错 (5/1793) rulongxu 2011-08-26 2011-08-26 18:04:34 by luoronggen
[Gaussian] [已完结]Ag 100 (5/403) 4010808 2011-08-24 2011-08-26 08:37:45 by cavediger
[Gaussian] [已完结]求B3LYP/6-311+G(D,P)的零点能校正因子 (4/964) zhengpc3505 2011-08-12 2011-08-25 21:17:08 by 604758762
[Gaussian] [已完结][关贴]Error termination via Lnk1e in 求助 (1/2448) bubuweiying 2011-08-18 2011-08-25 21:03:53 by 604758762
[Gaussian] [已完结]求助离子液体与大分子相互作用，但大分子由三种单体及其衍生物组成，此时相互作用如何 (0/236) 604758762 2011-08-25 2011-08-25 20:59:44 by 604758762
[Gaussian] [已完结]请教一下：有没有谁用MPWB1K算过频率，怎么优化好的结构有好多虚频？ (2/763) liweiyi123456 2011-08-25 2011-08-25 19:09:15 by cleaner_1
[Gaussian] [已完结]阿尔法和贝特电子的区别 (2/1501) lixiaona158 2011-08-24 2011-08-25 17:33:22 by asaka
[Gaussian] [已完结]我用Gaussview打开输出文件，为甚么只显示原子，键都不显示，怎么样就显示键了 (6/2460) jujiao201060 2011-08-15 2011-08-25 17:16:23 by 医无止境
[Gaussian] [已完结]高斯中两个原子的位置重合 (6/1712) liuyusuc 2011-08-21 2011-08-25 12:31:16 by liuyusuc
[其他] [已完结]问一下Secondary coordination sphere interactions facilitate 是什么意思呀？ (4/1043) hyudlut 2011-06-24 2011-08-25 11:12:01 by luoronggen
[Gaussian] [已完结]请问各位，G3B3做了点单后，读输出文件的哪个能量啊？ (1/513) 冲刺哦 2011-07-23 2011-08-25 09:06:32 by 154552485
[Gaussian] [已完结]计算平台提交作业    ( 1 2 ) (13/1493) 天下枫叶 2011-08-19 2011-08-25 02:21:06 by mchen10
[Gaussian] [已完结]寻文启示 (0/197) stone1979 2011-08-24 2011-08-24 21:39:55 by stone1979
[Gaussian] [已完结]请教高斯出错信息出错原因 (2/1535) beipiao616 2011-08-24 2011-08-24 14:58:36 by beipiao616
[其他] [已完结]文献求助 (0/169) tuzi198711 2011-08-24 2011-08-24 11:13:26 by tuzi198711
[量化图形 ] [已完结]非常异常的静电势图    ( 1 2 ) (14/1767) ZJboy 2011-08-18 2011-08-23 19:53:59 by ZJboy
[Gaussian] [已完结]请教原子对分子轨道的贡献比例的求算 (2/536) vrichard 2011-08-22 2011-08-23 19:47:43 by zhou2009
[Linux应 ] [已完结]菜鸟求助：linux下运行高斯，出现 nohup: appending output to `nohup.out' (1/7374) 依风而逝 2011-08-18 2011-08-23 11:04:59 by wangyq126
[Gaussian] [已完结]是否是过渡态？ (2/357) dogone 2011-08-17 2011-08-23 10:23:00 by dx357
[Gaussian] [已完结][关贴]gaussian 结构优化不收敛怎么处理 (5/1496) rdw00 2011-08-15 2011-08-22 19:35:59 by rdw00
[Gaussian] [已完结]酰胺六元环合过渡态构象问题 (0/463) wslnwzj 2011-08-22 2011-08-22 19:19:48 by wslnwzj
[其他] [已完结]计算O在某种氧化物的表面扩散激活为2.5-3.0eV，是不是太大了？ (0/213) tfl03 2011-08-20 2011-08-22 17:15:43 by tfl03
[Gaussian] [已完结]求科普：什么是SOMO (4/2511) Rosk 2011-08-22 2011-08-22 16:15:51 by zhou2009
[Gaussian] [已完结]关于催化剂建模问题 (1/367) herarysara 2011-08-17 2011-08-22 15:00:05 by lys810509
[Gaussian] [已完结]spin contaminant审稿意见回复 (3/997) Rosk 2011-08-22 2011-08-22 12:24:12 by fatpig8832
[量化图形 ] [已完结]chenissian 注册码 谢谢 (5/547) bianyuan2680 2011-08-21 2011-08-21 20:27:25 by jiliu482
[Gaussian] [已完结]如何计算电子跃迁对应的两轨道间的空间重（叠）合度 (6/726) xzxueren 2011-08-18 2011-08-21 18:17:41 by xzxueren
[Gaussian] [已完结]高斯基组LANL2DZ，Hay-walt MB (n+1)ECP ，Hay-walt VDZ (n+1)ECP三个基组相同吗？ (3/1345) manyyesok 2011-08-09 2011-08-21 10:20:11 by manyyesok
[Gaussian] [已完结]氧化还原电位的计算方法 (0/2103) nanopg 2011-08-20 2011-08-20 20:18:48 by nanopg
[Gaussian] [已完结]请教高斯的轨道问题 (1/334) pyy39518768 2011-08-18 2011-08-20 20:04:15 by 卢黄华
[Gaussian] [已完结]请教之Defaulting to unpruned grid for atomic number (1/4121) sqh929 2011-05-28 2011-08-20 19:36:53 by oyljw
[ADF/Dal ] [已完结]so和sr能级轨道的对应 (2/852) xiaoxiao136 2011-08-05 2011-08-20 15:27:50 by xiaoxiao136
[Gaussian] [已完结]判断自由基位置 (9/2070) liuyusuc 2011-08-13 2011-08-19 18:50:21 by liuyusuc
[Gaussian] [已完结]请教一个统计热力学知识，谐振子近似？ (0/523) 左边8399 2011-08-19 2011-08-19 15:25:19 by 左边8399
[其他] [已完结]谁能告诉我纺锤体的空间方程是什么（最好直角坐标和球坐标形式都有？） (2/779) totoymy 2011-08-16 2011-08-19 11:16:00 by zhou2009
[Gaussian] [已完结]前线轨道分析求解惑 (3/553) spring965 2011-08-13 2011-08-19 10:44:23 by zhou2009
[Gaussian] [已完结]溶剂状态下的频率计算l1110错误 (1/577) hukaizzu 2011-08-19 2011-08-19 10:39:27 by 任越峰
[已完结]IRC任务能不能重启接着做？ (评阅+9) (5/384) flowerge 2011-08-17 2011-08-19 10:37:12 by fatpig8832
[Gaussian] [已完结]求教 (0/138) rancong 2011-08-18 2011-08-18 21:04:45 by rancong
[Gaussian] [已完结]问个很菜的。。GAUSSIAN的B3P86来优化阴离子时，需不需要加U？ (2/704) totoymy 2011-08-18 2011-08-18 19:55:43 by 奔鲨
[Gaussian] [已完结][关贴]哪些软件可以做Molecular Dynamics和Conformational Searching (2/483) a13738053065 2011-08-15 2011-08-18 16:18:13 by linzhongaiguo
[Gaussian] [已完结]求助荧光计算发射波长值与实验差别比较大 有50nm，怎么办？ (3/1320) s060604014 2011-08-12 2011-08-18 14:46:11 by songp295
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