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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] RSC ADV状态问题 liukun2436 2025-12-06 刚刚
[Gaussian] [已完结]Gaussian计算两种分子间的作用力 (2/1976) 冯艺荣 2017-03-13 2017-03-14 10:44:57 by 冯艺荣
[Gaussian] [已完结]优化出错！ (5/3672) pxhl 2016-04-05 2017-03-13 18:21:20 by paramecium86
[其他] [已完结]求助supporting information (0/328) crooked17 2017-03-13 2017-03-13 18:03:54 by crooked17
[Gaussian] [已完结]求助gauss大神 (0/263) 慕风~ 2017-03-13 2017-03-13 11:33:07 by 慕风~
[Gaussian] [已完结]第四周期的钙离子需要使用赝势吗？ (4/986) Tonya_Tong 2017-03-10 2017-03-13 09:56:57 by Tonya_Tong
[其他] [已完结]关于化学反应机理的动力学和热力学    ( 1 2 ) (13/1914) kobe_liuxing 2015-09-11 2017-03-13 07:22:11 by zhangmt
[Gaussian] [已完结]出现l301错误，请哪位大神指教，我是高斯初学者，是一个菜鸟 (2/1573) 6236yue 2017-03-12 2017-03-12 19:57:39 by 6236yue
[Gaussian] [已完结]荧光探针小分子与金属络合 (3/1086) 54小城 2017-03-12 2017-03-12 14:47:11 by yongleli
[Gaussian] [已完结]高斯l9999错误 (0/1498) mercury13100 2017-03-11 2017-03-11 11:53:59 by mercury13100
[其他] [已完结]晶体能量计算 (1/1105) xuduo918 2017-03-10 2017-03-10 14:51:57 by yongleli
[Gaussian] [已完结]弥散系数 (0/432) njtu113 2017-03-09 2017-03-09 23:21:01 by njtu113
[量化新手 ] [已完结]学习研究性质 (4/737) hyposisi 2017-03-08 2017-03-09 20:20:02 by hyposisi
[量化新手 ] [已完结]毕业需求 (3/653) 18636623515 2017-03-09 2017-03-09 17:20:54 by 122ybb
[Gaussian] [已完结]求助画图 (2/546) keke2017 2017-03-08 2017-03-09 15:27:41 by yongleli
[已完结]专家您好，请问我用gaussian中的dft对分子结构进行优... (5/873) wkxiao 2015-12-28 2017-03-09 07:41:43 by 奇葩的劫匪
[Gaussian] [已完结]高斯软件新手～关于输出文件结果求助 (4/1613) wittymadder 2017-03-01 2017-03-08 23:23:44 by Joey钟
[Gaussian] [已完结]opt+freq遇到问题 (1/758) 过路人AT 2017-03-07 2017-03-07 23:27:25 by 含能材料
[Gaussian] [已完结]求物质的生成热 (0/327) loveoldlife 2017-03-07 2017-03-07 23:13:47 by loveoldlife
[其他] [已完结]poly rate计算反应的速率常数，提示错误如下，请问怎么解决？ (1/275) hahazhi 2016-11-09 2017-03-07 18:23:03 by xsw1DQK4Z367
[量化新手 ] [已完结]声子模解析求助 (0/441) mazida30 2017-03-06 2017-03-06 12:02:06 by mazida30
[Gaussian] [已完结]高斯软件操作问题，请各位老师指教一下。 (0/535) 套马杆的汉子 2017-03-05 2017-03-05 11:10:10 by 套马杆的汉子
[量化图形 ] [已完结]看分子轨道对称性的软件 (0/673) Victoriayrr 2017-03-05 2017-03-05 10:45:50 by Victoriayrr
[Gaussian] [已完结]密度泛函理论和含时密度泛函理论 (2/3173) keke2017 2017-03-02 2017-03-04 22:46:10 by keke2017
[Gaussian] [已完结]G09集群计算结果的chk文件转换问题 (7/3063) rainandstar 2011-09-02 2017-03-04 20:27:46 by C-Young
[其他] [已完结]Fukui函数与Population analysis    ( 1 2 3 ) (26/2743) mantou满 2014-04-23 2017-03-04 16:37:14 by juzipi0621
[Gaussian] [已完结]请问高斯09 开壳/闭壳，限制/非限制的含义及如何选择？    ( 1 2 ) (11/4418) C-Young 2017-03-03 2017-03-04 15:30:08 by C-Young
[Gaussian] [已完结]断键生成自由基反应的过渡态寻找问题 (1/1240) 阳明93 2016-11-13 2017-03-03 18:52:48 by clvn
[Gaussian] [已完结]运行中出现：PCMFIO:OBJECT CTs is empty! 不知何意？ (0/723) yqiusheng 2017-03-02 2017-03-02 23:02:57 by yqiusheng
[量化图形 ] [已完结]dmol3出错 (1/440) tjugonghao 2017-03-01 2017-03-02 20:34:13 by tjugonghao
[Gaussian] [已完结]计算ORD数据大于360正常不？ (2/321) qchem 2016-12-25 2017-03-02 19:21:29 by qchem
[其他] [已完结]用简单过渡态理论算速率常数的问题 (1/507) lmzhao 2015-12-25 2017-03-02 12:51:04 by clvn
[Gaussian] [已完结]有偿代做分子结构优化及计算LUMO和HOMO    ( 1 2 ) (11/1454) xmclove 2016-06-10 2017-03-01 21:15:54 by 含能材料
[量化新手 ] [已完结]急求Cu空间群、晶格参数和晶体的内坐标    ( 1 2 ) (15/3586) 小刚仔bb 2017-02-27 2017-03-01 19:34:46 by 小刚仔bb
[Gaussian] [已完结]高斯计算分子HOMO-LOMO能级 (评阅+5) (2/1955) 冬天来了 2017-02-28 2017-03-01 18:20:08 by 含能材料
[Gaussian] [已完结]非化学专业做过度态现实吗 (2/303) xsw1DQK4Z367 2016-12-27 2017-03-01 08:14:30 by xsw1DQK4Z367
[Gamess/ ] [已完结]gamess算hessian错误提示 (1/693) zpk1120 2017-02-27 2017-03-01 05:13:24 by horald
[Linux应 ] [已完结]SF-DFT 方法 (0/575) Songmeiyu 2017-02-28 2017-02-28 15:05:22 by Songmeiyu
[其他] [已完结]求解三道证明，做不来，求大神帮忙 (7/710) c54920033 2017-02-06 2017-02-27 22:55:42 by c54920033
[Gaussian] [已完结]irc出问题    ( 1 2 ) (11/1527) 彼岸百合花开 2017-02-26 2017-02-27 20:34:16 by 神奇的小庚庚
[Gaussian] [已完结]guassian09的安装包 (0/996) 小木鱼石头 2017-02-27 2017-02-27 19:05:52 by 小木鱼石头
[其他] [已完结]求助几道简单的题 (0/422) zhwm890304 2017-02-27 2017-02-27 17:14:00 by zhwm890304
[Gaussian] [已完结]二维势能扫描求助，错误2070，求大神指导，输入文件错误在哪里！急 (2/456) 可乐铃铛 2017-02-26 2017-02-27 16:19:57 by likun_2008
[Gaussian] [已完结]寻找吸附位，求指导，新手金币不多，见谅。。 (5/724) 1239450221 2017-02-25 2017-02-27 12:41:43 by 极乐禅宗
[Gaussian] [已完结]过渡金属元素SDD基组的f极化函数 (1/907) 极乐禅宗 2017-02-22 2017-02-27 12:31:58 by 极乐禅宗
[Gaussian] [已完结]化合物配体和金属均为变价，中心原子化合价的确定计算？ (2/1456) 122ybb 2017-02-23 2017-02-27 11:50:26 by 122ybb
[其他] [已完结]求助碳钢吸附动力学模拟 (0/319) Chinesesloth 2017-02-27 2017-02-27 10:58:29 by Chinesesloth
[Gaussian] [已完结]怎么在高斯中加10KV/mm的电场 (0/817) czg辽宁石化 2017-02-26 2017-02-26 18:15:56 by czg辽宁石化
[Gaussian] [已完结]新手求助，高斯做扫描时只进行结构优化，不扫描，不知道错在哪里。 (2/878) 佳馨221 2017-02-24 2017-02-25 09:59:50 by 佳馨221
[其他] [已完结]求助量子点量子产率 (0/603) 陶凯681 2017-02-25 2017-02-25 04:40:13 by 陶凯681
[Gaussian] [已完结]如何怎么用计算excitation contribution？ (1/492) 狼行天下wolf 2017-02-23 2017-02-23 13:09:22 by scfslyzkf
[量化新手 ] [已完结]有一门课作业是用DFT重复出一篇以前文章的结果 (5/727) 第三个 2017-02-21 2017-02-23 08:43:25 by scfslyzkf
[Gaussian] [已完结]新手提问，关于HOMO,LUMO计算 (0/949) 赵xiao 2017-02-22 2017-02-22 23:38:34 by 赵xiao
[Gaussian] [已完结]下图的分子轨道图如何用高斯view做 (4/2613) mercury13100 2017-02-21 2017-02-22 15:46:21 by mercury13100
[其他] [已完结]求助！关于density functional theory计算的结果分析 (4/609) 丹之布丁 2017-02-17 2017-02-22 15:15:43 by 122ybb
[Gaussian] [已完结]help (3/387) 李俊波 2017-02-20 2017-02-22 12:27:25 by 含能材料
[Gaussian] [已完结]关于四极矩和极化率问题 (4/1722) 行不彳亍 2012-12-12 2017-02-21 15:29:16 by fang0411
[量化新手 ] [已完结]芳香化合物高斯计算的traceless四极矩（Qzz）总是小于文献报道，急求帮助！多谢！！ (7/1420) yijieshumin 2013-12-29 2017-02-21 13:47:40 by fang0411
[其他] [已完结]活化态离子的电子态 (0/193) 刘晓倩 2017-02-21 2017-02-21 10:01:29 by 刘晓倩
[量化图形 ] [已完结][关贴]MOLDEN 工作原理是怎么样的，和Multiwfn有什么区别 (3/1112) ggwind 2016-11-08 2017-02-21 08:00:24 by dazhuang509
[Gamess/ ] [已完结]gamess积分精度问题 (3/982) zpk1120 2017-02-19 2017-02-20 21:23:48 by paramecium86
[Gaussian] [已完结]求助gaussian09E01安装 (2/1486) gauss98 2017-02-17 2017-02-20 09:51:23 by paramecium86
[Gaussian] [已完结][关贴]可以用HOMO和LUMO描述电离位置的起始点或者概率 (1/313) wy19871124 2017-02-18 2017-02-19 12:52:54 by wbf3ng
[Gaussian] [已完结]高斯输入文件运行的时候报错， Unrecognized potential number 6 in GetPot (2/7077) crc152 2017-02-18 2017-02-18 22:23:12 by crc152
[Gamess/ ] [已完结][关贴]求GAMESS 2004版本 (1/551) 1234zou 2017-02-13 2017-02-18 14:44:21 by 1234zou
[Gaussian] [已完结]Gaussian计算计算垂直过渡和振荡因子 (9/1232) shchenshuang 2017-02-11 2017-02-16 23:22:21 by shchenshuang
[Gaussian] [已完结]DFT优化构型时能否设置温度和压力？ (3/1902) 挚爱紫金 2017-02-14 2017-02-16 16:18:31 by tjfwg
[量化新手 ] [已完结][关贴]量化软件ORCA的中文使用手册 (1/5817) 13703596941 2016-05-28 2017-02-16 13:57:38 by 小小渔yu
[Gaussian] [已完结]Gaussian的IRC计算如何在GView中编写？ (7/2182) 涵源亦可 2017-01-12 2017-02-15 10:10:16 by 涵源亦可
[Gaussian] [已完结]文献中关于基组的疑问。 (1/540) xiayu1985 2017-02-13 2017-02-15 07:44:01 by hopedream
[Gaussian] [已完结]荧光计算 (1/505) 我的愿望精灵 2016-01-24 2017-02-15 07:13:26 by wirener
[Gaussian] [已完结]怎样通过光谱判断两个反应谁更好？ (0/213) 过节费发放 2017-02-14 2017-02-14 18:02:49 by 过节费发放
[Gaussian] [已完结]优化聚合物结构时出错Total charge is not ZERO (0/750) ra2ghgzh 2017-02-14 2017-02-14 16:57:46 by ra2ghgzh
[Gaussian] [已完结]求助优化有机小分子最优构象 (4/958) xmclove 2017-01-02 2017-02-14 16:27:49 by xmclove
[Linux应 ] [已完结]ADF 计算频率问题求助 (0/507) xiudage 2017-02-13 2017-02-13 15:31:19 by xiudage
[Gaussian] [已完结]关于分压 (2/420) 计算化学新人 2017-02-11 2017-02-13 08:47:54 by 计算化学新人
[量化图形 ] [已完结]哪位朋友有旧版本的Molekel软件！ (3/972) 学员f8qsBw 2012-04-18 2017-02-13 06:23:24 by 18796262890
[量化新手 ] [已完结]分子轨道用群伦解释有地方看不懂，请大侠解释一下。 (3/783) xiayu1985 2017-02-09 2017-02-12 21:43:26 by wangf44
[Gaussian] [已完结]很郁闷不知道TD错在哪 (2/932) aioroslove 2014-05-26 2017-02-12 19:00:34 by wangf44
[Gaussian] [已完结]gaussian计算过渡态的原理是怎么样的？ (0/658) xiayu1985 2017-02-11 2017-02-11 13:36:33 by xiayu1985
[ADF/Dal ] [已完结]旋轨耦合常数计算求助 (2/1098) 三石草祭 2016-12-11 2017-02-10 07:33:48 by levyleo
[Gaussian] [已完结]使用高斯优化分子时，为什么一般先使用6-31G(d)再进一步使用6-311++G(d,p)？？？ (1/3442) guodianzhu 2017-02-04 2017-02-09 23:09:01 by 含能材料
[已完结]表面修饰剂 (1/609) 实验室打dota 2015-07-12 2017-02-09 05:28:16 by lueri
[其他] [已完结]ADF安装求助 (7/1037) meishensks 2017-01-16 2017-02-08 17:45:36 by 7152075
[量化新手 ] [已完结]求助锐钛二氧化钛表面能 (0/197) ZZ55584612 2017-02-08 2017-02-08 16:47:40 by ZZ55584612
[Gaussian] [已完结]溶剂化求助 (0/188) yrjing1224 2017-02-08 2017-02-08 11:22:59 by yrjing1224
[Gaussian] [已完结]用gaussian计算NMR，如何处理氢谱（同一个甲基的三个氢位移都不一样） (3/1164) fogmoon 2017-01-24 2017-02-08 11:00:50 by fogmoon
[其他] [已完结][关贴]ONIOM procedure (0/173) younggood 2017-02-07 2017-02-07 21:17:47 by younggood
[Gaussian] [已完结]求高人指点如何用casscf计算自旋轨道耦合 (1/933) hanchunmia 2017-02-06 2017-02-06 16:41:18 by beefly
[Gaussian] [已完结]Gaussian算不了，求助！ (3/894) 水上漂0 2017-01-15 2017-02-05 09:04:12 by 水上漂0
[Gaussian] [已完结]IRC+genecp出错，请指教 (2/730) 313588908 2017-02-03 2017-02-04 00:04:44 by 313588908
[Gaussian] [已完结]新手求助 关于gaussian优化遇到的问题 (2/924) 过路人AT 2017-02-01 2017-02-03 08:56:09 by 过路人AT
[Gaussian] [已完结][关贴]过渡优化报错 (0/493) hopedream 2017-01-31 2017-01-31 18:48:24 by hopedream
[Gaussian] [已完结]关于电子态的表示 (1/1418) lastzealot 2017-01-15 2017-01-30 19:09:30 by lastzealot
[Gaussian] [已完结]请各位大侠帮忙 (2/295) liujkbenben 2017-01-29 2017-01-29 13:44:01 by 978142355
[Gaussian] [已完结][关贴]the nuclear gyromagnetic ratio在log文件哪里找到啊 (1/276) hopedream 2017-01-23 2017-01-29 13:31:20 by yywanse
[Gaussian] [已完结]溶剂化使用额外溶剂时的关键词怎么写 (2/735) 313588908 2017-01-24 2017-01-24 16:10:26 by 313588908
[Gaussian] [已完结]如果用gaussian搞有机化学反应机理的计算需要看哪些书? (4/727) xiayu1985 2017-01-14 2017-01-23 22:14:02 by xiayu1985
[Gaussian] [已完结]求助电子云密度的计算问题 (0/2283) wandong8994 2017-01-23 2017-01-23 17:55:02 by wandong8994
[Gaussian] [已完结]对于分解反应的过渡态搜寻，gaussian如何优化产物呢？ (3/1061) 涵源亦可 2017-01-12 2017-01-19 17:05:57 by hopedream
[Gaussian] [已完结]Gaussian利用surface action画出来的MO轨道图是什么意思？ (3/1232) 独孤立啊 2017-01-17 2017-01-18 12:39:33 by kyuu
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