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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 2026-11-03 刚刚
[Gaussian] [已完结]含有金属原子体系的计算 (1/383) liuyusuc 2011-09-09 2011-09-10 07:58:29 by kgyl
[Gaussian] 高手解释下 spin density, electronic density (5/1925) 75843847 2011-09-01 2011-09-09 21:31:10 by 75843847
[Gaussian] [已完结]反应机理 (3/584) lm214019 2011-09-07 2011-09-09 20:07:07 by 小蜗牛8728
[Gaussian] [已完结]link文件书写模板 (0/316) lion0528 2011-09-09 2011-09-09 15:38:12 by lion0528
[Gaussian] 【求助】用G3怎样计算过渡态的能量？ (9/1756) yanniguang 2010-09-01 2011-09-09 13:23:27 by sobereva
[Gaussian] [已完结]求适用于G09的计算Ce和Pr的基组以及f-polarization 的参数值 (1/435) mengscujs 2011-09-09 2011-09-09 11:04:29 by abdoman
[Gaussian] [已完结][关贴]求gaussian09输入文件改错 (7/1425) 医无止境 2011-09-06 2011-09-09 10:17:01 by 医无止境
[其他] [已完结]总自旋量子数可以是负数吗？ (0/5323) fordreamnju 2011-09-09 2011-09-09 09:01:48 by fordreamnju
[Gaussian] [已完结]请高斯专家帮忙，谢谢！！ (6/2305) wangchenju 2011-09-06 2011-09-08 20:55:06 by wangchenju
[量化新手 ] 【求助】关于电子转移的问题 (4/565) gmy1990 2010-12-13 2011-09-08 20:42:04 by tianman
[Turbomo ] [已完结]orca中zindo方法的参数设置 (0/550) zhugezilong 2011-09-07 2011-09-08 17:07:47 by zhugezilong
[Gamess/ ] [已完结]关于GAMESS中QMTTOL参数的设置问题 (0/1087) jianqin 2011-09-08 2011-09-08 17:06:02 by jianqin
[其他] 【求助】求助mopac计算问题。 (2/493) arcady 2011-02-22 2011-09-08 08:58:17 by stephenliu89
[Gaussian] [已完结]优化的结构怎么算它的光学性质，IRC关键字怎么写？ (1/532) kekemi_1127 2011-08-10 2011-09-08 08:12:28 by wangzgjlu
[Gaussian] [已完结]gaussian 是否可以画差分电荷密度    ( 1 2 ) (17/4311) chuchu6816 2011-08-30 2011-09-08 07:42:42 by zhou2009
[Gaussian] [已完结]CeO2吸附氧气的计算 (2/1066) nanofancy 2011-09-06 2011-09-07 20:40:54 by amition
[ADF/Dal ] 【交流】Compile Dalton2011 program (3/800) wuy069 2011-08-24 2011-09-07 19:17:20 by oogino
[Gaussian] [已完结]求gaussian计算中理论方法的限制性和非限制性选择原则和差别 (3/1935) herarysara 2011-09-06 2011-09-07 17:54:27 by herarysara
[Gaussian] polarizability derivatives 和 raman scatter的关系 (0/369) chunchi77726 2011-09-07 2011-09-07 16:01:34 by chunchi77726
[Gaussian] IRC分析 (3/726) yangfan0818 2011-09-06 2011-09-07 15:00:56 by yangfan0818
[Gaussian] [已完结]哪位能提供一个 Al2O3 簇的gaussian输入文件，gjf格式。谢谢。 (6/1494) chemhehe 2011-09-05 2011-09-07 13:40:50 by zkyooo
[Gaussian] [已完结]求助gaussian view 中能级的确定 (0/382) pyy39518768 2011-09-07 2011-09-07 13:30:35 by pyy39518768
[Gaussian] [已完结]高斯计算中zORA方法是否可以使用 (9/3141) liuyusuc 2011-09-04 2011-09-07 11:58:55 by liuyusuc
[Gaussian] [已完结]芳香性问题 (9/1070) zhaoyxcas 2011-09-04 2011-09-07 11:20:23 by zhaoyxcas
[量化图形 ] [已完结]不共平面环的夹角    ( 1 2 ) (11/1926) xiaozufeng 2011-08-30 2011-09-07 11:11:14 by xiaozufeng
[Gaussian] [已完结]请问大侠，如何用高斯计算溶剂模型的共振拉曼？ (0/341) Captain-Jack 2011-09-07 2011-09-07 10:43:08 by Captain-Jack
[Gaussian] [已完结]gaussian计算报错 (1/608) 幽田双净 2011-09-07 2011-09-07 10:38:31 by zln1987
[HyperCh ] [已完结]hyperchem里计算轨道系数问题 (2/483) conan3020 2011-09-02 2011-09-07 08:26:49 by conan3020
[其他] [已完结]金属氧化物的离子性计算 (1/540) liuyusuc 2011-09-06 2011-09-06 20:50:49 by nanofancy
[Gaussian] [已完结][关贴]Excessive mixing of frozen core and valence orbitals. (4/3498) liuzhengjun0427 2011-09-06 2011-09-06 18:45:28 by yflchx
[Gaussian] [已完结]求一篇文献~~灰常感谢！ (1/292) 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 (0/306) happy111839 2011-09-06 2011-09-06 15:04:23 by happy111839
[Gaussian] [已完结]高斯IRC方向问题，急！！！ (4/2395) 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 (2/508) 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 (2/480) 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 (0/662) 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？ (0/347) 亍寞 2011-09-05 2011-09-05 12:33:54 by 亍寞
[其他] 给导师买礼物，大家给出出主意，感激不尽 (7/1646) 飞雪迷影 2011-09-04 2011-09-05 12:30:23 by 亍寞
[量化图形 ] [已完结]已查到，谢谢 (0/254) 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~ (3/807) 中山李 2011-09-03 2011-09-05 09:13:57 by 中山李
[Gamess/ ] 【求助】 GAMESS 里log文件里描述原子轨道AG，B1G，B2G，B3G，B1U等等是什么意思啊？ (9/3875) ywfsxh 2011-01-27 2011-09-05 08:47:55 by ccyb
[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？ (1/1074) 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？？？ (1/461) joe2000 2011-09-03 2011-09-04 20:26:51 by joe2000
[Gaussian] [已完结]跃迁百分数 TDDFT (1/484) sunhaitao 2011-09-04 2011-09-04 12:34:05 by 锋线杀手
[Gaussian] [已完结]芳香性 (5/688) 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 (5/2321) 我家小屁孩 2011-08-24 2011-09-04 10:34:01 by fwenling0506
[Gaussian] 溶剂化计算中的动态介电常数--EPSINF (2/903) XYLF 2011-09-03 2011-09-03 23:45:27 by XYLF
[量化新手 ] Lowe的量子化学著作电子版    ( 1 2 ) (评阅+3) (金币≥1)(11/250) racoon01 2011-06-25 2011-09-03 23:06:03 by jyki
[Gaussian] [已完结]请问BSSE矫正得到的能量的精度以及其他 (0/397) rainandstar 2011-09-03 2011-09-03 22:48:09 by rainandstar
[Gaussian] [已完结]高斯03    ( 1 2 ) (14/1280) nan1026feng 2011-08-13 2011-09-03 18:18:48 by 游子8921
[HyperCh ] 关于hyperchem画图的疑问 (0/697) fengrengre 2011-09-03 2011-09-03 17:15:01 by fengrengre
[Gaussian] [已完结]求解the single electron density？ (3/575) 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 (1/431) tiechong 2011-09-02 2011-09-03 01:32:18 by mchen10
[Gaussian] [已完结]过渡态计算 (9/2452) 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 (1/484) liuyusuc 2011-09-01 2011-09-02 21:10:25 by voleyes
[ChemOff ] [已完结]chemoffice做图啊 (3/790) 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， (0/2279) zhangxu2050 2011-09-02 2011-09-02 17:14:04 by zhangxu2050
[量化新手 ] 【求助】谁有量化计算答辩的ppt模板？ (4/1481) 昆昆的地盘 2010-05-19 2011-09-02 16:09:25 by emmaxue
[Gaussian] [已完结][关贴]频率校正 (0/572) xchem6628 2011-09-02 2011-09-02 14:29:09 by xchem6628
[其他] [已完结]找文献 (6/597) 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？ (4/709) kuku6666 2011-08-29 2011-09-02 11:59:14 by kuku6666
[Linux应 ] [已完结]ubuntu怎么用pppoe上网？ (5/1386) 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 (2/890) 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 (0/488) cj4566 2011-09-02 2011-09-02 06:53:15 by cj4566
[Gamess/ ] [已完结]virtual orbital in GVB of GAMESS (0/379) 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 (0/328) 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 (8/1598) fegnzaixie 2011-08-16 2011-09-01 11:20:55 by chuchu6816
[Gaussian] [已完结]Gview求助 (4/627) 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 (6/1181) 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 (2/794) luolun2008 2011-08-27 2011-08-31 22:36:33 by jintongyin
[Gaussian] 【求助】关于高斯的基组，审稿意见让用triple-zeta基组【完结】    ( 1 2 3 ) (22/4427) zhangguangping 2011-03-01 2011-08-31 22:00:10 by yongleli
[量化图形 ] 【求助】求解：geom=connectivity对过渡金属簇合物优化结果有什么影响 (1/632) winter617 2010-05-07 2011-08-31 18:49:54 by liuyusuc
[Gaussian] 【求助】双氧水加成 (4/1319) 314202528 2010-09-06 2011-08-31 18:47:36 by happy111839
[Gaussian] [已完结]结构优化 l502错误 (4/3447) 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 (8/1361) 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！ (1/1030) 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 (1/280) lihuiran818 2011-08-30 2011-08-30 20:37:53 by linzhongaiguo
[Gaussian] [已完结]急！！！初学者请教 (6/1256) 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 (1/611) 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 (6/2850) huangraul 2011-07-21 2011-08-30 16:59:05 by voleyes
[Gaussian] [已完结]gaussview中如何设置qst2 (2/1443) 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 ？ (0/208) guanjiwen 2011-08-22 2011-08-30 16:13:54 by guanjiwen
[Gaussian] [已完结]轨道相关的问题 (0/344) bird37 2011-08-26 2011-08-30 16:11:29 by bird37
[ADF/Dal ] Mag (0/269) 4010808 2011-08-28 2011-08-30 16:08:09 by 4010808
[Gaussian] [已完结]求 高斯 error 归纳总结 (2/395) 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 (3/824) realmanster 2011-08-28 2011-08-30 09:15:12 by liuzhengjun0427
[Gaussian] [已完结]轨道能量 (2/360) 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 (5/1576) xiaowandouer 2011-08-03 2011-08-29 18:15:03 by xiaowandouer
[量化图形 ] 【求助】帮忙画个金属配合结构图 (3/1128) wingcha 2011-01-17 2011-08-29 12:03:24 by lixxxd
[Gaussian] 【求助】复杂化学反应的反应路径如何研究 (4/1575) xk6891 2011-02-26 2011-08-28 21:39:11 by emmaxue
[Gaussian] [已完结]高斯计算die (4/680) liuyusuc 2011-08-15 2011-08-28 21:36:16 by emmaxue
[Gaussian] [已完结]analytic 2nd derivatives是什么？ (4/1516) 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 (1/560) 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 (0/342) 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？ (2/981) 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 (4/1453) yolanda_z 2011-07-30 2011-08-27 16:48:57 by boylc789
[Gaussian] [已完结]小型服务器    ( 1 2 ) (15/1266) llwwwh 2011-08-11 2011-08-27 10:36:32 by llwwwh
[Gaussian] [已完结]NICS (3/1087) ww1987 2011-04-27 2011-08-27 08:44:40 by zhaoyxcas
[Gaussian] 【求助】NICS值怎么这么大？？ (4/1159) gyj2058034 2010-06-11 2011-08-27 08:29:08 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？ (1/466) 望天定远 2011-08-23 2011-08-26 18:24:43 by luoronggen
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