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[热点] 2024 - Atropisomerism in Asymmetric Organic Synthesis asymmsyn 2026-02-07 刚刚
[Gaussian] [已完结]计算方法和基组 (2/601) 李晓绒 2013-06-03 2013-06-03 17:18:28 by 李晓绒
[Gaussian] [已完结]Eckart法计算tunneling correction (2/484) ryxiao 2013-06-03 2013-06-03 14:46:56 by ryxiao
[量化图形 ] [已完结]请问如何在gaussview上找到M06-2X方法 (7/2409) schalke 2013-05-28 2013-06-03 14:15:35 by luyang_982
[量化新手 ] [已完结]离域π键解释 (0/481) 119243775 2013-06-03 2013-06-03 12:57:58 by 119243775
[ADF/Dal ] [已完结]求助 请问有用ADF做过渡态搜索的嘛 (3/666) lonnek 2012-11-10 2013-06-03 05:37:30 by lonnek
[Gaussian] [已完结]如何分析NBO图 (4/909) cug_zhang 2012-03-10 2013-06-02 08:11:43 by wuming--007
[Gaussian] [已完结]求助：gaussian的计算完成后 utilities—External PDB Viewer时出问题 (0/599) hustreally 2013-06-01 2013-06-01 11:25:02 by hustreally
[文章故事] [已完结]缺陷硼氮石墨烯在氧气中的稳定性 (1/565) 4212feng 2013-05-30 2013-06-01 09:53:15 by gkf高
[Gaussian] [已完结]谁有关于Gaussian的资料 (1/337) 我是-化工 2013-05-31 2013-06-01 09:48:32 by gkf高
[ChemOff ] [已完结]chemoffice 3D作图打不开 (1/2088) zhoulm338 2013-05-31 2013-06-01 09:44:56 by gkf高
[Gaussian] [已完结]BSSE 用英语怎样描述其算法？ (1/275) juty136 2013-05-30 2013-05-31 18:14:09 by shobuu
[其他] [已完结]急需计算大牛的帮忙 (7/1309) 2011210079 2013-04-12 2013-05-31 15:47:07 by luckone2013
[其他] [已完结]求助β-环糊精的晶体结构 (2/650) ZZU2011 2013-05-29 2013-05-31 10:19:28 by pigrass
[文章故事] [已完结]密度泛函计算萃取剂分子结构的文章应网哪些杂志投 (1/654) meimeihappy 2013-05-29 2013-05-31 08:12:14 by stalart
[Gaussian] [已完结]Gaussian计算中的反应势能剖面图用什么软件做出呢？ (1/504) zhoulm338 2013-05-30 2013-05-31 08:06:03 by stalart
[Gaussian] [已完结]高斯分层计算优化 (2/309) zjx187 2013-05-30 2013-05-30 17:26:11 by zjx187
[Gaussian] [已完结]数据不能重复 (1/477) 小窗夜梦 2013-05-30 2013-05-30 16:52:14 by t13340033021
[Gaussian] [已完结]求助gaussview09的应用    ( 1 2 ) (10/2583) liu261591984 2012-07-19 2013-05-30 10:54:00 by ZZU2011
[Gaussian] [已完结]B3LYP 和WB97XD两种方法算吸附能 (0/1241) wangsihang 2013-05-30 2013-05-30 10:21:08 by wangsihang
[Gaussian] [已完结]文献求助 (0/209) 陌上小筑 2013-05-30 2013-05-30 10:04:41 by 陌上小筑
[量化新手 ] [已完结]S(S+1)J代表什么的能级？ (0/518) wuhancctv 2013-05-29 2013-05-29 16:49:35 by wuhancctv
[Gaussian] [已完结]polyrate9.7 计算速率常数.fu6文件没有Error，不知道怎么办，急急急！ (3/965) ping_liu 2013-05-27 2013-05-29 13:09:58 by yongleli
[Gaussian] [已完结]菜鸟求助高斯计算 (0/448) zjujingzhe 2013-05-29 2013-05-29 11:14:29 by zjujingzhe
[Gaussian] [已完结][关贴]求Gaussian 09 Rev D.01 for Linux EM64T (5/1451) 黄金比例 2013-05-26 2013-05-29 08:19:38 by dreamyeye
[其他] [已完结]团簇中电子束缚程度的表征 (4/618) xxjiang 2013-05-25 2013-05-28 22:59:57 by sobereva
[Gaussian] [已完结]含磺酸钠基团的分子如何用高斯优化结构？ (5/1004) 靖翔 2013-05-15 2013-05-28 21:09:15 by 靖翔
[Multiwfn] [已完结]MULTIWFN非正常关闭 (3/689) 807908867 2013-05-28 2013-05-28 18:23:21 by sobereva
[Gaussian] [已完结]【求助】为什么同样一个小分子在Gauss和在MS中算出来的HOMO LUMO的能量不一样呢？ (6/1750) kafeiyue 2013-05-25 2013-05-28 17:54:42 by ZZU2011
[Gaussian] [已完结]寻找过渡态 (2/486) 陌上小筑 2013-05-28 2013-05-28 16:16:45 by 陌上小筑
[Gaussian] [已完结]求此图作图方法 (3/414) 119243775 2013-05-23 2013-05-28 15:20:48 by lihb734
[Gaussian] [已完结]高斯分层计算优化 (0/740) zjx187 2013-05-27 2013-05-27 19:01:06 by zjx187
[Gaussian] [已完结]找过渡态，计算出现l716错误 (0/1313) kexue001 2013-05-27 2013-05-27 18:28:52 by kexue001
[Gaussian] [已完结]Gaussian error # 2066 (4/3895) sandy-zhu 2013-05-26 2013-05-27 17:21:17 by dai_shen844
[Gaussian] [已完结]过渡态验证 (0/271) 兔子lizzy 2013-05-27 2013-05-27 15:52:06 by 兔子lizzy
[Turbomo ] [已完结]Turbomole并行问题 (0/429) -lee- 2013-05-27 2013-05-27 15:35:59 by -lee-
[其他] [已完结]如何使用material studio的CASTEP模块计算周期性的晶格内偶极矩？ (0/1378) hy56412 2013-05-27 2013-05-27 11:04:40 by hy56412
[Gaussian] [已完结]考虑溶剂化效应后，能量振荡 (2/347) kathy2008 2013-05-23 2013-05-27 09:21:03 by kathy2008
[其他] [已完结]哪位大神知道酞菁的一半叫什么啊？或者说怎么命名？（有图有真相） (6/998) shaoyangno 2013-05-25 2013-05-27 08:33:20 by shaoyangno
[Gaussian] [已完结]关于tddft计算uv－vis光谱中摩尔吸光系数的计算？ (3/1626) kanminbad 2013-05-26 2013-05-27 08:27:36 by kanminbad
[其他] [已完结]群论中投影算符的归一化结果怎样得出的 (3/984) 836449366 2013-05-24 2013-05-26 08:57:36 by dreamyeye
[Gaussian] [已完结]Gaussian结构优化问题！！！ (6/1977) 柳誉 2013-03-22 2013-05-26 00:03:48 by 柳誉
[其他] [已完结]翻译 (2/525) xiuyang 2013-05-24 2013-05-25 14:22:56 by dai_shen844
[Gaussian] [已完结]怎么算乙基正离子的能量 (1/726) 2011210079 2013-05-23 2013-05-25 13:47:21 by dai_shen844
[Gaussian] [已完结]如何做激发态的Scan (0/288) endless436 2013-05-23 2013-05-25 12:05:53 by endless436
[ChemOff ] [已完结]gamess安装求助 (0/1236) yun_hai_yan 2013-05-24 2013-05-25 12:05:21 by yun_hai_yan
[Gaussian] [已完结][关贴]Gaussian混合基组求助    ( 1 2 ) (13/4578) anmin0127 2013-05-21 2013-05-25 09:57:33 by anmin0127
[其他] [已完结]求助：什么是Muliken电荷以及意义 (4/2763) bigmysfc86 2013-05-24 2013-05-25 09:43:05 by bigmysfc86
[Gaussian] [已完结]电子轨道能量用什么方法计算比较好？ (6/3795) 312080310 2012-08-23 2013-05-25 08:34:23 by liping888
[Gaussian] [已完结]不收敛 (4/736) 小窗夜梦 2013-05-22 2013-05-25 07:04:00 by zhou2009
[Gaussian] [已完结]Gaussian计算频率 输入文件编辑，请指教 (3/1236) leslie306 2013-05-24 2013-05-24 17:11:06 by dai_shen844
[Gaussian] [已完结]为什么算不出chk文件？？？？    ( 1 2 ) (11/2008) 兔子lizzy 2013-05-22 2013-05-24 16:59:59 by ZZU2011
[Gaussian] [已完结]铁卟啉 自旋污染 DFT (5/1114) zhuzunwei 2013-05-23 2013-05-24 13:01:35 by dreamyeye
[Gaussian] [已完结]群论中电子态表示的疑问 (6/983) 轩辕重出江湖 2013-05-22 2013-05-24 12:49:44 by yongleli
[Gaussian] [已完结]菜鸟求助利用Gaussian09计算手性分子的比旋光度具体怎么操作。 (6/2369) 2504305356 2012-05-31 2013-05-24 11:35:00 by czyzsu
[其他] [已完结]化学理论计算发表什么文章接受快一些    ( 1 2 ) (17/2004) CMLY 2013-05-22 2013-05-24 09:53:26 by CMLY
[Gaussian] [已完结]怎么计算分子的垂直分裂能啊 (4/973) luckone2013 2013-05-23 2013-05-23 23:09:23 by luckone2013
[Multiwfn] [已完结]Multiwfn的自旋密度图是怎么算出来的？求sobereva专家指导 (4/1425) 雪狼乖乖 2013-05-02 2013-05-23 21:45:47 by 雪狼乖乖
[Gaussian] [已完结]关于金属配合物的模拟求助    ( 1 2 ) (14/3176) slandp 2012-07-17 2013-05-23 18:01:06 by longwen36
[量化图形 ] [已完结]MS 运行中服务器数据failed to download files (0/559) qj1989630 2013-05-23 2013-05-23 17:55:17 by qj1989630
[Gaussian] [已完结]Gaussian 09中优化关于Th原子的结构出现问题 (4/994) dlstella 2013-02-22 2013-05-23 14:59:41 by dai_shen844
[Gaussian] [已完结]【有奖竞猜】高斯的fitting set是怎么回事，高斯的dft-d3的命令怎么写 (7/1675) boylc789 2012-11-22 2013-05-23 14:53:56 by ljf7768
[Gaussian] [已完结]高斯里面的6-311++g(3df,3pd)基组和6-31+g(d,p)基组运算时间差几倍啊 (5/1687) GTF1902 2013-05-18 2013-05-23 14:44:00 by GTF1902
[NBO/AIM] [已完结][关贴]NBO计算错误-Subroutine NAOANL .。。。 (2/1049) yjr 2012-04-30 2013-05-23 13:45:53 by yjr
[Gaussian] [已完结]乙酸和羟基自由基反应 (7/3515) marmot002 2013-05-21 2013-05-23 13:06:34 by marmot002
[ADF/Dal ] [已完结]有没有人会用ADFview做电子密度差图啊？求解？ (8/1377) wozecheng 2013-05-13 2013-05-23 09:50:12 by wozecheng
[Gaussian] [已完结]做频率出错是什么原因 (1/382) fs251040588 2013-05-22 2013-05-23 08:30:02 by yanrding
[Gaussian] [已完结]BSSE修正后的结构参数 (1/366) yyqlxa 2013-05-17 2013-05-22 22:51:33 by yangyanwen9
[Gaussian] [已完结]NAO轨道分析 (6/1468) klaus1987 2013-05-21 2013-05-22 22:34:05 by klaus1987
[量化新手 ] [已完结]gaussian counterpoise 计算BSSE，最后的能量是经过零点能矫正的吗？ (2/819) ningmeng8518 2013-03-04 2013-05-22 19:53:43 by yangyanwen9
[Gaussian] [已完结]关于势能曲线扫描 (1/279) kent1022 2013-05-21 2013-05-22 17:09:13 by kent1022
[Gaussian] [已完结]gaussian 计算电子波函数 (0/430) endless436 2013-05-22 2013-05-22 16:29:12 by endless436
[量化新手 ] [已完结]结构优化虚频问题 (0/691) 懒羊羊Q 2013-05-22 2013-05-22 15:31:18 by 懒羊羊Q
[Gaussian] [已完结]吸收光谱的计算后，该取哪一个激发态对应的值 (3/945) kathy2008 2013-05-15 2013-05-22 15:01:59 by kathy2008
[Gaussian] [已完结]gaussianview二茂铁文件 (7/2171) 一刀飘雪 2013-05-19 2013-05-22 12:48:25 by luckone2013
[Gaussian] [已完结]请教各位量子大神！小弟要写毕业论文但是对out文件一些参数有疑问 (2/807) zhidaojiuhao 2013-05-21 2013-05-22 12:42:34 by zhidaojiuhao
[Gaussian] [已完结]IRC命令 (0/357) 兔子lizzy 2013-05-22 2013-05-22 11:24:20 by 兔子lizzy
[Gaussian] [已完结]Quasiharmonic free energy correction 计算 (4/897) 黄金比例 2013-05-21 2013-05-22 10:31:56 by 黄金比例
[Gaussian] [已完结]Proton affinity (0/229) 量子力学abc 2013-05-22 2013-05-22 09:45:15 by 量子力学abc
[ADF/Dal ] [已完结]ADF 消除虚频 (0/492) 轩辕重出江湖 2013-05-22 2013-05-22 08:43:32 by 轩辕重出江湖
[Gamess/ ] [已完结]求 错误ECP INTEGRALS CODED ONLY FOR SPDFG 的解决办法 (2/447) jiephoebe 2013-05-21 2013-05-22 08:38:27 by jiephoebe
[Gaussian] [已完结]请问Barrier Height具体是怎么计算得到的？ (5/1813) TheMatrix 2013-05-20 2013-05-21 23:35:12 by yongleli
[其他] [已完结]如何在单位晶胞里插0.8个锂 (0/203) 沉默言慧 2013-05-21 2013-05-21 21:23:22 by 沉默言慧
[Molpro/ ] [已完结]扫描能量点的时候,势能曲线出现断点怎么办? (6/1481) 一树鸟语 2013-04-22 2013-05-21 19:20:13 by 1010500
[Gaussian] [已完结]求助!!急!!!如何在高斯能量计算的输出文件中查找HOMO和LUMO？？？诚求！！！ (评阅-1) (6/4226) lxiur9088 2013-05-19 2013-05-21 13:04:31 by lxiur9088
[Gaussian] [已完结]怎样在gaussian中优化离子液体构型？ (0/392) wofjg2008 2013-05-21 2013-05-21 10:55:18 by wofjg2008
[HyperCh ] [已完结]HyperChem中如何以球、棍的形式显示原子 (5/2376) xqtian 2012-12-12 2013-05-21 07:30:42 by 2011xiaona
[Gaussian] [已完结]高斯计算中801错误 (0/649) tanjj12 2013-05-20 2013-05-20 21:28:42 by tanjj12
[Gaussian] [已完结]Polyrate软件测试例子出错 (5/1041) liangshash 2012-11-02 2013-05-20 21:27:35 by yongleli
[ADF/Dal ] [已完结]用ADF做富勒烯结构优化出错 (6/1167) ralfzhued 2013-05-07 2013-05-20 20:45:31 by 轩辕重出江湖
[Gaussian] [已完结]求助关于溶剂化计算的相关问题？金币虽不多，但愿倾其所有以解答心中疑惑！ (0/267) 何飘同学 2013-05-20 2013-05-20 20:22:50 by 何飘同学
[文章故事] [已完结]求助：CTC的proof无法发送怎么办？ (0/389) fooo 2013-05-20 2013-05-20 16:36:52 by fooo
[Gaussian] [已完结]求高手解释密度泛函理论和激子束缚能 (0/465) cjjdaisy 2013-05-20 2013-05-20 16:09:15 by cjjdaisy
[Gaussian] [已完结]Gaussview分子结构建好之后，如何进行基态优化和第一激发态优化？急。谢谢！ (1/1729) 素年。殇 2013-03-13 2013-05-20 15:19:29 by cjjdaisy
[Multiwfn] [已完结]ADF计算得到的WFN是否可以用Multiwfn来处理呢？Multiwfn打不开WFN。 (5/1144) wozecheng 2013-05-14 2013-05-20 10:20:22 by wozecheng
[Gaussian] [已完结]TS方法计算过渡态出现的问题    ( 1 2 ) (14/2823) conan3020 2011-06-08 2013-05-20 08:07:31 by Tracyxi
[Gaussian] [已完结][关贴]Gaussian scan生成键之后如何选择过渡态起始搜索点 (3/936) schalke 2013-05-19 2013-05-19 21:34:43 by dai_shen844
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