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[热点] 求助:我三月中下旬出站，青基依托单位怎么办？ 愚人船 2026-01-13 刚刚
[Gaussian] [已完结]用GAUSSIAN计算cluster的原子电荷，出现错误，请大家指教 (1/798) 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 (3/2621) 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 (3/1482) 胡五 2015-07-27 2016-03-03 07:52:58 by 7152075
[量化新手 ] [已完结]基态到激发态的跃迁 (5/1345) 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 (9/3963) 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？ (7/1880) 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？ (7/1778) 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 (1/409) 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 (2/488) kobe_liuxing 2015-10-19 2016-03-02 06:13:23 by kobe_liuxing
[其他] [已完结]NICS如何计算 (1/2120) 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 (6/2978) kaegi 2011-06-23 2016-03-02 05:54:03 by kaegi
[其他] [已完结]如何利用MS计算C120的紫外光谱，求思路，在线等 (6/733) 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？ (6/3338) 远志小草 2016-02-15 2016-03-01 11:30:17 by zhangzheng68
[Gaussian] [已完结]溶剂化求助 (2/551) 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？ (0/1018) condensed 2016-02-29 2016-02-29 20:37:26 by condensed
[Molpro/ ] [已完结]casscf中限制cisd (0/416) 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？ (0/337) 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 (0/463) 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 (7/2427) 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 (3/436) 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 ) (10/1675) nishishui112 2016-02-27 2016-02-29 13:31:26 by WanderingHeart
[其他] [已完结]ASE软件---搜索构型 (2/529) 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? (3/543) shujian123 2015-11-10 2016-02-29 11:33:35 by shujian123
[Gaussian] [已完结]TD-DFT计算模拟 (3/1008) 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 ) (20/1929) wengpeipei 2016-02-26 2016-02-29 09:56:54 by wengpeipei
[Gaussian] [已完结]计算荧光设定nstates 数量 (1/720) 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 (2/781) 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 (0/445) 染以馨 2016-02-28 2016-02-28 14:55:32 by 染以馨
[Gaussian] [已完结]染料分子吸附问题 (6/2458) 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？ (0/305) 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 (1/414) hqw571 2016-02-26 2016-02-26 15:37:54 by gougaozhan
[Gaussian] [已完结]如何输出CI波函数 (0/362) exabyss916 2016-02-26 2016-02-26 09:52:41 by exabyss916
[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 ) (16/1696) 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！ (5/2510) 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 (6/1095) dxyan 2016-02-22 2016-02-24 23:17:44 by dxyan
[其他] [已完结]溶剂效应中关于state specific approach (2/836) 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？ (0/656) lastzealot 2016-02-23 2016-02-23 20:17:47 by lastzealot
[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 ) (12/13285) 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 (0/1419) 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 (2/1399) 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 (2/3777) 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 (0/923) dxyan 2016-02-22 2016-02-22 17:29:34 by dxyan
[量化新手 ] [已完结]cfour输入问题 (4/1177) 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 (3/607) 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 (3/722) yezhonghua09 2016-02-20 2016-02-21 10:46:54 by lastzealot
[NBO/AIM] [已完结]请问一下关于NBO NLMO MO之间的区别 (8/3243) 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 ) (11/4587) 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？ (0/477) 科学文鉴 2016-02-20 2016-02-20 13:10:19 by qq918343184
[NBO/AIM] [已完结]怎么理解NBO中的alpha spin orbital和beta spin orbital？ (1/913) 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？ (0/280) 生如枪花 2016-02-18 2016-02-18 09:55:00 by 生如枪花
[已完结]用高斯怎么计算静电势？ (4/2632) 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 ) (10/1994) 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？ (9/1342) 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 (9/2896) 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? (0/435) 北冥有鹏73 2016-02-15 2016-02-15 13:54:29 by 北冥有鹏73
[Gaussian] [已完结]HF-Roothaan-Hall (5/787) 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 (4/1578) 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 (2/1163) 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 (4/2521) 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 ) (12/1721) 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 ) (21/1470) dxyan 2016-02-06 2016-02-06 21:17:09 by dxyan
[Gaussian] [已完结]unrestricted formalism的意思？ (3/577) 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？ (3/1592) dingniu2 2015-04-14 2016-02-05 09:06:42 by caspt2
[Gaussian] [已完结]求助gaussian09w的软件下载    ( 1 2 ) (15/4232) 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 (4/1000) zyztomato 2012-03-14 2016-02-04 12:50:53 by sumeertree
[Gaussian] [已完结]请教高斯View画图的难度 (6/1305) 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 (1/769) 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。 (1/742) 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 (7/1768) a0a0 2016-01-27 2016-01-31 10:48:36 by a0a0
[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？ (5/1609) 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 (6/1134) 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！ (2/764) 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 (0/1163) 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！ (1/1052) 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 (3/710) 6309155 2016-01-28 2016-01-29 16:22:35 by zhou2009
[Gaussian] [已完结]势能面 (0/1627) 1067310283 2016-01-29 2016-01-29 11:17:26 by 1067310283
[Gaussian] [已完结]高斯软件画的图，很漂亮。有办法把它转换成一个基矢展开的系数？ (0/392) pizi7880 2016-01-28 2016-01-28 23:02:23 by pizi7880
[Gaussian] [已完结]纤维二糖优化结果是选择规整的还是扫面出的能量最低但是很扭曲的结构？ (0/372) 浮云哥哥 2016-01-28 2016-01-28 21:58:37 by 浮云哥哥
[Gaussian] [已完结]Problem detected with inexpensive integrals. 高斯运行出错，求助 (0/1898) 6309155 2016-01-28 2016-01-28 18:21:39 by 6309155
[Gaussian] [已完结]Problem detected with inexpensive integrals. 高斯运行出错，求助 (0/1869) 小妹妹南京 2016-01-28 2016-01-28 14:25:41 by 小妹妹南京
[NBO/AIM] [已完结]请问如何绘制分子轨道并给出某两个原子成键的轨道成分 (3/810) lastzealot 2016-01-27 2016-01-28 00:57:05 by smutao
[HyperCh ] [已完结]构象搜索结果如何分析? (5/1293) HPLC2008 2015-12-02 2016-01-27 23:43:53 by HPLC2008
[Gaussian] [已完结]求助 多重度计算 (4/2043) quan筌 2016-01-26 2016-01-27 22:10:42 by 李芳止水安晴
[Gaussian] [已完结]气相和液相条件中的HOMO和LUMO轨道能级 (4/1029) 沉默言慧 2016-01-26 2016-01-27 13:59:52 by 沉默言慧
[Multiwfn] [已完结]wfn画nbo轨道 求助 (6/1166) xiemeng101 2016-01-26 2016-01-27 12:08:18 by 小范范1989
[量化图形 ] [已完结]PDB网站上应该下载的文件怎么修改成自己需要的结构啊？？？？？ (0/1522) miblyf 2016-01-26 2016-01-26 19:21:40 by miblyf
[Gaussian] [已完结][关贴]进行Gaussian计算，总不成功，请问怎么解决？谢谢！    ( 1 2 ) (12/1492) 轩辕诗柯 2016-01-19 2016-01-26 11:41:24 by 轩辕诗柯
[Gaussian] [已完结]基态优化出现L9999不收敛情况，如何很好的解决。 (6/1837) yezhonghua09 2016-01-22 2016-01-26 11:40:39 by 不取俗名
[其他] [已完结]气相下计算辐射跃迁速率Kr，折射率如何选取？ (0/504) shenl891 2016-01-25 2016-01-25 21:40:23 by shenl891
[Gaussian] [已完结]自旋极化单重态计算问题 (0/1038) crystalzjy 2016-01-25 2016-01-25 17:12:18 by crystalzjy
[量化新手 ] [已完结]烷烃结构优化 (0/333) Yi爿冰心 2016-01-25 2016-01-25 16:07:01 by Yi爿冰心
[其他] [已完结]高斯优化 (5/662) 我的愿望精灵 2015-05-09 2016-01-25 13:10:21 by 我的愿望精灵
[Gaussian] [已完结]请教计算IRC出现l123问题，急！ (6/2706) Jessica0506 2015-01-30 2016-01-25 11:34:42 by 微熏
[Gaussian] [已完结]优化过程中出现2070错误 (2/948) hunter1213 2016-01-21 2016-01-25 10:02:27 by xieruobing
[ADF/Dal ] [已完结]量子化学 (3/804) 我的愿望精灵 2015-11-11 2016-01-24 14:30:26 by 我的愿望精灵
[Gaussian] [已完结]请问用Gaussian软件是否可以计算硅酸盐类材料的拉曼光谱？ (3/884) tulipzhao 2012-05-27 2016-01-24 14:15:42 by Sweetus
[Gaussian] [已完结]求分子的偶极矩 (1/870) 253513140 2016-01-21 2016-01-23 11:33:36 by amy285
[Gaussian] [已完结][关贴][求助]计算力常数构建力场 (2/550) sys_gintama 2016-01-21 2016-01-22 10:55:21 by sys_gintama
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