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[热点] 推荐一本书 zxl1021 2026-01-17 刚刚
[Gaussian] [已完结]求大神推荐做计算服务器配置 (9/1497) 袁文凯GRRM 2016-02-19 2016-03-03 11:11:14 by 1364409132
[Gaussian] [已完结]用GAUSSIAN计算cluster的原子电荷，出现错误，请大家指教 (1/801) Garyee360 2016-03-02 2016-03-03 10:50:17 by wxl3862886
[Gaussian] [已完结]如何查看gaussian构型优化后的能量值 (3/2632) ericlee99 2016-03-01 2016-03-03 08:33:58 by lastzealot
[Gaussian] [已完结]想问一下过渡态用gaussview作图 (3/1484) 胡五 2015-07-27 2016-03-03 07:52:58 by 7152075
[Gaussian] 【求助】关于opt=gdiis的问题 (9/5562) pengjuan296 2009-07-15 2016-03-03 06:51:12 by yingzhang928
[其他] 有做离子液体计算的么 (24/1572) 胡五 2016-03-01 2016-03-02 16:47:50 by 胡五
[Linux应 ] 2016-02-04（read1） (2/520) probao 2016-02-05 2016-03-02 16:01:23 by probao
[量化新手 ] [已完结]基态到激发态的跃迁 (5/1351) 路路lulu 2016-03-01 2016-03-02 15:31:45 by 路路lulu
[Gaussian] [已完结]旋光值计算结果分析 (9/3988) kekexiliwolf 2011-08-28 2016-03-02 12:10:07 by 远志小草
[ADF/Dal ] [已完结]ADF做化学键的能量分解，一个闭壳层体系拆分成两个开壳层怎么做？ (7/1887) lixiaoyan326 2013-05-26 2016-03-02 09:24:40 by axiufeng
[Gaussian] [已完结]高斯03怎么查找每个原子对应的轨道能量边境电子密度？ (7/1786) Jesly521 2015-06-01 2016-03-02 07:21:59 by ryfzzu
[Gaussian] [已完结]NBO中如何设置二阶稳定相互作用能的Threshold for printing (1/411) forestwolf9291 2013-05-27 2016-03-02 06:39:17 by w-y-x
[Gaussian] [已完结]求助高斯在构建机理的作用 (2/491) kobe_liuxing 2015-10-19 2016-03-02 06:13:23 by kobe_liuxing
[其他] [已完结]NICS如何计算 (1/2121) 红叶cq 2015-04-19 2016-03-02 06:12:55 by loveme
[Gaussian] [已完结]Error termination in NtrErr: NtrErr Called from FileIO.错误 (6/2996) kaegi 2011-06-23 2016-03-02 05:54:03 by kaegi
[Linux应 ] 请问哪种更好呢？ (1/601) x628 2016-02-29 2016-03-01 17:52:15 by sycanman
[Multiwfn] MULTIwfn求bond critical point处的电子密度值 (3/1435) a-jiao 2015-12-07 2016-03-01 17:24:37 by axiufeng
[其他] [已完结]如何利用MS计算C120的紫外光谱，求思路，在线等 (6/734) 彼岸无岸 2016-02-29 2016-03-01 11:44:36 by WanderingHeart
[Gaussian] [已完结][关贴]Gaussian运行出错，出现service error message＃2070，怎么办？ (6/3353) 远志小草 2016-02-15 2016-03-01 11:30:17 by zhangzheng68
[Gaussian] [已完结]溶剂化求助 (2/553) yuyangzap 2015-05-11 2016-03-01 10:29:18 by yuyangzap
[量化图形 ] [已完结]做个统计，计算物理、材料、化学领域，国内自主知识产权的科研软件有哪些？ (0/1019) condensed 2016-02-29 2016-02-29 20:37:26 by condensed
[Molpro/ ] [已完结]casscf中限制cisd (0/417) exabyss916 2016-02-29 2016-02-29 20:12:31 by exabyss916
[Gaussian] [已完结]怎么由HOMO和LUMO看跃迁类型？ (0/338) Frank2517 2016-02-29 2016-02-29 19:25:52 by Frank2517
[Gaussian] [已完结]怎样判断客体分子从环糊精的哪一端进入形成包合物 (0/465) 6309155 2016-02-29 2016-02-29 15:59:31 by 6309155
[Gaussian] [已完结]如何确定单三重态能极差 (7/2433) NPB 2016-02-28 2016-02-29 14:50:08 by 小范范1989
[Gaussian] [已完结]大家有知道描述PCM模型在某种情况下对水溶液的刻画不好的文献吗 (3/437) zhangyujin 2015-10-11 2016-02-29 13:38:58 by 明meijun
[Gaussian] [已完结]谁能帮我算一下HOMO/LUMO啊    ( 1 2 ) (10/1685) nishishui112 2016-02-27 2016-02-29 13:31:26 by WanderingHeart
[其他] [已完结]ASE软件---搜索构型 (2/533) 2013_2014 2014-06-24 2016-02-29 13:03:05 by Me卓
[Gaussian] [已完结]计算HOMO-LUMO的时候需不需要把溶剂删除了再计算? (3/548) shujian123 2015-11-10 2016-02-29 11:33:35 by shujian123
[Gaussian] [已完结]TD-DFT计算模拟 (3/1012) yxdmjl 2016-02-26 2016-02-29 10:22:10 by 远志小草
[量化新手 ] [已完结]gaussianl202.exe 错误    ( 1 2 3 ) (20/1932) wengpeipei 2016-02-26 2016-02-29 09:56:54 by wengpeipei
[Gaussian] 在高斯运算中由chk转化为fchk文件时化合物怎么多了一条键 (3/641) Songmeiyu 2016-02-26 2016-02-29 08:08:08 by loveme
[Gaussian] [已完结]计算荧光设定nstates 数量 (1/722) gn02530640 2015-05-14 2016-02-29 06:15:14 by 红叶cq
[Gaussian] [已完结]counterpoise=2在优化后得到的结果中 数据选择问题 (2/785) leephy 2012-03-26 2016-02-28 15:41:16 by leephy
[Gaussian] [已完结]ECD计算后 吉布斯自由能K值计算 (0/447) 染以馨 2016-02-28 2016-02-28 14:55:32 by 染以馨
[个人文集] 精华I:  【zhou2009个人文集】电子密度差Δρ深入计算一例：HCl (17/4061) zhou2009 2010-01-19 2016-02-28 12:15:46 by yy10841010
[Gaussian] [已完结]染料分子吸附问题 (6/2470) alick_cxj 2011-12-28 2016-02-27 09:15:54 by -求学中ydq
[Gaussian] [已完结]Gaussian view 画图问题？ (0/306) yxdmjl 2016-02-26 2016-02-26 16:45:33 by yxdmjl
[Gaussian] [已完结]从初始结构经过渡态到最终结构的变化过程中电子产生了转移，怎么分析这个转移过程呢    ( 1 2 ) (11/1671) xiemeng101 2016-02-24 2016-02-26 16:16:16 by xmcmei0213
[Gaussian] [已完结]ECD后处理 (1/417) hqw571 2016-02-26 2016-02-26 15:37:54 by gougaozhan
[Gaussian] [已完结]如何输出CI波函数 (0/363) exabyss916 2016-02-26 2016-02-26 09:52:41 by exabyss916
[Gaussian] 【求助】高斯计算两个化合物能量大小的比较（简单）？ (4/2729) baiyuefei 2011-03-22 2016-02-26 06:57:14 by mymy0202
[Gaussian] [已完结]APT atomic charges (1/877) yxdmjl 2016-02-25 2016-02-25 21:51:29 by beefly
[量化新手 ] [已完结]求推荐考研学校（理论化学）    ( 1 2 ) (16/1698) 枫红无言123 2016-01-27 2016-02-25 11:44:08 by zhuhuaxue
[量化新手 ] [已完结]opt=modredundant 扫描不收敛！ (5/2520) 穿孔大线虫 2016-02-24 2016-02-25 00:07:23 by 穿孔大线虫
[Gaussian] [已完结]高斯报错求解答：gaussian FileIO error deteced line number 8147 (6/1110) dxyan 2016-02-22 2016-02-24 23:17:44 by dxyan
[Gaussian] 【求助】求询B3LYP/6-311++G(3df,3pd)的校正因子 (6/1441) 20928140 2010-12-21 2016-02-24 19:35:41 by Poineer
[其他] [已完结]溶剂效应中关于state specific approach (2/837) Frank2517 2016-02-23 2016-02-24 11:17:09 by Frank2517
[量化新手 ] [已完结][关贴]请问intermediate complex和transition state有啥区别？如何计算？ (0/657) lastzealot 2016-02-23 2016-02-23 20:17:47 by lastzealot
[其他] spd杂化都是同一主量子数的吗？ (2/1198) jophy 2016-02-04 2016-02-23 16:02:15 by jophy
[Gaussian] [已完结][关贴]高斯计算的结果中能量的单位是什么？怎么换算成eV？    ( 1 2 ) (12/13300) zhaoxm0821 2016-02-17 2016-02-23 14:14:33 by 李芳止水安晴
[其他] [已完结]有机自由基中荧光淬灭的机理问题 (0/1421) silence_13 2016-02-23 2016-02-23 13:25:34 by silence_13
[Gaussian] [已完结]请问如何在linux下查gaussian版本 (2/1404) lastzealot 2016-02-20 2016-02-23 12:39:04 by lastzealot
[其他] [已完结]如何看懂核外电子激发态的电子组态 (2/3778) 邱德川 2016-02-22 2016-02-22 23:36:47 by 邱德川
[NBO/AIM] [已完结]求教关于NBO计算输入文件的疑问 (0/925) dxyan 2016-02-22 2016-02-22 17:29:34 by dxyan
[量化新手 ] [已完结]cfour输入问题 (4/1180) luqing6879 2016-02-22 2016-02-22 11:05:35 by luqing6879
[Gaussian] [已完结]如何在高斯中定义一个溶液的浓度 (3/609) 三石草祭 2016-02-21 2016-02-22 09:18:04 by 三石草祭
[Gaussian] [已完结]计算结果出现错误提示原子距离太近 (3/725) yezhonghua09 2016-02-20 2016-02-21 10:46:54 by lastzealot
[Gaussian] 提取静态一阶超计划率计算锐利散射的小程序 (6/619) 思雨G十年 2013-03-12 2016-02-21 09:24:55 by wangyan6930
[NBO/AIM] [已完结]请问一下关于NBO NLMO MO之间的区别 (8/3248) lastzealot 2016-02-17 2016-02-20 22:03:43 by virtualzx
[Gaussian] [已完结]Gaussian新手计算HOMO-LUMO的数值跟文献所给出数值不一样    ( 1 2 ) (11/4599) 349924334 2013-12-17 2016-02-20 13:52:22 by dreamyeye
[其他] [已完结]MS 优化结构计算吸附能 问下数值和单位是什么？ (0/478) 科学文鉴 2016-02-20 2016-02-20 13:10:19 by qq918343184
[Gaussian] 密度等高线缺失怎么办 (4/668) 胸毛100根 2016-02-10 2016-02-19 17:26:47 by gungun123
[其他] 请问氮气分子中的氮原子是氮14还是氮15 (0/3794) 邱德川 2016-02-19 2016-02-19 17:09:49 by 邱德川
[Gaussian] 关于分子优化的问题，向各位请教    ( 1 2 ) (13/979) wearethefire 2016-02-17 2016-02-19 10:01:43 by dxyan
[NBO/AIM] [已完结]怎么理解NBO中的alpha spin orbital和beta spin orbital？ (1/915) luqing6879 2016-02-17 2016-02-18 14:19:04 by lastzealot
[其他] [已完结]David B.Cook的书里用的是啥语言？ (0/282) 生如枪花 2016-02-18 2016-02-18 09:55:00 by 生如枪花
[其他] [关贴]河北大学~朱华杰老师的量化书，willey收录 (2/941) 远志小草 2016-02-17 2016-02-17 22:34:46 by beefly
[已完结]用高斯怎么计算静电势？ (4/2637) rydpz 2016-02-16 2016-02-17 21:26:15 by rydpz
[NBO/AIM] [已完结]NBO6 core轨道分析    ( 1 2 ) (10/2010) luqing6879 2016-02-13 2016-02-17 14:40:31 by luqing6879
[Gaussian] [已完结]请问为什么Gaussian给出的分子轨道是不对称的？ (9/1360) chust 2016-02-14 2016-02-16 23:58:02 by neweroica
[Gaussian] [已完结]关于拉曼光谱作图出现的问题 (9/2905) mikesnow 2011-05-24 2016-02-16 17:28:57 by cindy-度假
[量化新手 ] [已完结]苯为什么有large HOMO-LUMO gap? 而石墨烯是zero gap? (0/436) 北冥有鹏73 2016-02-15 2016-02-15 13:54:29 by 北冥有鹏73
[HyperCh ] HyperChem.v8.0.10 (19/6146) vflash 2011-12-27 2016-02-15 13:17:16 by 远志小草
[Gaussian] 【求助】Gaussian计算拉曼光谱的数据显示为星号 (2/1024) lxf125 2011-01-23 2016-02-15 08:45:07 by cindy-度假
[Gaussian] [已完结]HF-Roothaan-Hall (5/795) xmcmei0213 2016-02-12 2016-02-13 19:04:07 by xmcmei0213
[Gaussian] [已完结]寻找HOMO和LUMO轨道的能级 (4/1582) ljmmarise 2011-08-14 2016-02-13 15:12:33 by xmcmei0213
[Gaussian] [已完结]求一个能用的高斯基组网站 (2/1167) ice_rain 2016-02-01 2016-02-12 10:42:49 by Tonny_wang
[其他] [已完结]求正版SPARTAN 软件的激活码 (4/2522) xiaoshenming 2016-02-04 2016-02-10 09:32:25 by virtualzx
[Gaussian] [已完结]做单分子结构优化的困惑，求达人解答。    ( 1 2 ) (12/1725) dxyan 2016-02-08 2016-02-08 18:53:04 by dxyan
[Gaussian] [已完结]高斯计算老是算不完就退出，求解答？    ( 1 2 3 ) (21/1484) dxyan 2016-02-06 2016-02-06 21:17:09 by dxyan
[Gaussian] [已完结]unrestricted formalism的意思？ (3/582) awanker 2015-06-26 2016-02-05 16:59:15 by awanker
[Turbomo ] [已完结]orca计算过渡态与gaussuan有哪些差距？ (3/1595) dingniu2 2015-04-14 2016-02-05 09:06:42 by caspt2
[量化新手 ] 生物核磁研究、就业前景 (10/848) jackoo99 2016-02-04 2016-02-04 21:25:03 by fey1479
[Gaussian] [已完结]求助gaussian09w的软件下载    ( 1 2 ) (15/4234) lingdiao 2013-05-02 2016-02-04 13:20:12 by yjswangjian
[量化新手 ] [已完结]求助某一段远红外光谱范围内对应的双原子分子 (4/1003) zyztomato 2012-03-14 2016-02-04 12:50:53 by sumeertree
[Linux应 ] 2016-01-31（函数） (0/373) probao 2016-02-02 2016-02-02 15:38:49 by probao
[Gaussian] [已完结]请教高斯View画图的难度 (6/1314) yezhonghua09 2016-01-30 2016-02-02 00:41:18 by 不取俗名
[Gaussian] [已完结]跪求高斯程序使用手册 (1/770) 时间苍白 2016-02-01 2016-02-01 11:21:10 by 小范范1989
[Gaussian] [已完结]ts计算过渡态，自动关闭了。 (1/745) 1030051542 2016-01-29 2016-02-01 10:17:54 by 1030051542
[Gaussian] [已完结][关贴]chem3D 调用Gaussian09W D.01出现问题 (7/1778) a0a0 2016-01-27 2016-01-31 10:48:36 by a0a0
[量化图形 ] GPView for visualization and analysis (10/1486) tshi_04 2016-01-22 2016-01-31 00:29:33 by tshi_04
[NBO/AIM] [已完结]能用NBO轨道间的相互作用分析电荷转移路径吗？ (5/1617) xiemeng101 2016-01-29 2016-01-30 14:39:02 by virtualzx
[量化图形 ] [已完结]大家给看看这个图怎么做的啊 (6/1137) 阡陌蔓 2016-01-26 2016-01-30 12:56:44 by 阡陌蔓
[Gamess/ ] [已完结]gamess计当计算正常/非正常结束时才能看到输出文件！ (2/765) vividelife 2016-01-30 2016-01-30 11:58:42 by vividelife
[量化图形 ] [已完结][关贴]请问用gaussview怎么观看NBO轨道 (0/1164) lastzealot 2016-01-30 2016-01-30 09:43:19 by lastzealot
[NBO/AIM] [已完结]利用nbo5/6进行分析时，内存和核数设置的关键词是什么？谢谢！ (1/1055) vividelife 2016-01-25 2016-01-30 08:51:25 by vividelife
[Gaussian] [已完结]关于优化的LUMO-HOMO，图片的问题 (3/711) 6309155 2016-01-28 2016-01-29 16:22:35 by zhou2009
[Gaussian] [已完结]势能面 (0/1628) 1067310283 2016-01-29 2016-01-29 11:17:26 by 1067310283
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