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[热点] 纳米粒子粒径的测量 枝上柳绵吹又少 2026-01-16 刚刚
[Molpro/ ] [已完结]?CORE ORBITAL RECORD 2140.2 CORRESPONDS TO DIFFERENT GEOMETRY急求遇到过相同问题 (1/1459) henanlin 2016-07-18 2017-05-25 17:05:53 by 850487336
[Gaussian] [已完结]晶型转变自由能计算 (0/356) winddyue 2017-05-25 2017-05-25 15:04:06 by winddyue
[Gaussian] [已完结]气体(CO2/N2/O2)在金属离子水溶液中的研究需要考虑弱相互作用吗? (0/307) 挚爱紫金 2017-05-25 2017-05-25 10:36:58 by 挚爱紫金
[NBO/AIM] [已完结]AIM2000计算的临界点信息中如何读取能量密度 Hc、 电子动能密度Gc、 势能密度Vc! (3/1048) xjcumt 2017-05-11 2017-05-25 09:21:49 by xjcumt
[Gaussian] [已完结]请教大神,高斯计算后怎么得知分子的体积,谢谢大神了!!! (3/1883) hckycg 2017-05-23 2017-05-25 08:47:57 by hckycg
[Gaussian] [已完结]高斯opt计算,完成后为什么电荷分布都是0?    ( 1 2 ) (16/2266) 伽德罗楠 2017-05-20 2017-05-25 06:59:33 by zhangmt
[Gaussian] [已完结]高斯求助!!建了个简单的模型却算不出来! (9/1132) 伽德罗楠 2017-05-19 2017-05-25 06:37:09 by zhangmt
[Molpro/ ] [已完结]求详细解释OCC和WF卡 (5/2756) yy2601225 2014-06-06 2017-05-24 10:07:10 by 顾跃凤
[Gaussian] [已完结]opt=modredundant,柔性扫描,一个很简单的示例但是总是报错无法解决 (7/1628) 征服天堂gdy 2017-05-19 2017-05-24 10:06:06 by 征服天堂gdy
[Molpro/ ] 【求助】MOLPRO中WF卡怎么写? (1/1292) mscic 2011-01-17 2017-05-24 09:53:39 by 顾跃凤
[Turbomo ] [已完结]求助orca运行错误问题 (0/460) 顾跃凤 2017-05-23 2017-05-23 17:14:11 by 顾跃凤
[Gaussian] 【求助】gaussian基组求助    ( 1 2 ) (13/1848) chemlilyzhao 2010-04-22 2017-05-23 15:16:16 by chemlilyzhao
[量化新手 ] [已完结]opt (2/783) hyposisi 2017-05-22 2017-05-23 15:04:30 by zhou2009
[其他] [已完结]用高斯软件计算配合物能量,出现错误,怎么处理? (4/1171) 13014275273 2017-05-17 2017-05-23 10:15:43 by 或许可以
[Molpro/ ] [已完结]molpro 计算的 dipole moment (1/936) endless436 2013-08-08 2017-05-22 18:29:06 by 850487336
[Gaussian] [已完结]推荐有具体实例的计算化学好书。 (2/670) xiayu1985 2017-05-21 2017-05-22 16:36:13 by xiayu1985
[HyperCh ] [已完结]HyperChem如何加大可用内存 (6/1363) t13340033021 2012-06-30 2017-05-22 06:44:09 by dfjk-123
[HyperCh ] [已完结]NWChem一个例子,求解释 (1/1562) lrlrwu 2012-10-24 2017-05-22 06:43:36 by dfjk-123
[HyperCh ] [已完结]求分子轨道可视化软件 (2/1134) young1216 2012-07-26 2017-05-22 06:43:26 by dfjk-123
[HyperCh ] [已完结]There is no explanation about the function of the used cord. (1/545) janet466158 2013-01-19 2017-05-22 06:43:16 by dfjk-123
[HyperCh ] [已完结]NWChem中关于外加点电荷bq的几个问题 (3/766) 拍拍熊出隐刀 2015-04-07 2017-05-22 06:42:48 by dfjk-123
[HyperCh ] [已完结]新手入门,刚接触量子化学,有很多初级问题,求引路 (3/1428) s1g2k3 2015-06-30 2017-05-22 06:42:36 by dfjk-123
[HyperCh ] [已完结]我最近用NWchem软件,会加长方体盒子,请问有人知道怎样加菱形12面体吗? (2/862) L傻丫头 2015-12-12 2017-05-22 06:40:24 by dfjk-123
[量化新手 ] BVS计算 (2/1674) Athena0218 2017-03-20 2017-05-22 06:08:28 by Athena0218
[其他] [已完结]求Ti3C2的结构文件    ( 1 2 ) (14/5350) Ireson 2015-10-27 2017-05-21 23:33:22 by ddyycc
[Gaussian] [已完结]高斯view怎么打开分子轨道    ( 1 2 ) (19/3875) lchhct 2012-08-16 2017-05-21 18:45:27 by 箭竹溪水
[Gaussian] [已完结]同样是8核,为何超算中心上算比小组服务器慢这么多    ( 1 2 ) (10/2035) manester52 2012-12-15 2017-05-20 22:13:57 by Yan_Jordan
[其他] [已完结]介绍波导结构能带的书籍 (0/538) 红色枫叶460 2017-05-20 2017-05-20 09:58:04 by 红色枫叶460
[Gaussian] [已完结]过渡态计算坐标有关问题    ( 1 2 ) (11/1461) 7821655a 2017-05-14 2017-05-20 09:01:36 by 哎丶素质
[Gaussian] [已完结]求助,高斯总出现问题,头要炸了!    ( 1 2 ) (18/2854) 伽德罗楠 2017-05-15 2017-05-19 23:58:16 by 伽德罗楠
[量化新手 ] 【讨论】关于静电势图的描述    ( 1 2 ) (11/7574) vigaryang 2010-07-29 2017-05-19 21:25:51 by 日沐晨
[NBO/AIM] 键路径和核间距 (17/1637) 娜娜- 2017-05-19 2017-05-19 15:59:48 by poyanghu
[量化新手 ] [已完结]自然键轨道理论(NBO)概述 (6/4915) cuilan 2011-12-29 2017-05-19 15:33:54 by 失败的路人
[Gaussian] [已完结]含Cu原子计算.wfn文件时出现L9999错误 (1/351) w-y-x 2017-05-13 2017-05-19 11:06:33 by Jessie46
[Gaussian] [已完结]预测分子在某种溶剂中的溶解度 (1/1094) 13703596941 2015-11-22 2017-05-19 06:58:11 by yarro
[Molpro/ ] [已完结]Molden: cannot connect to X server (7/2731) 刘雨辰 2015-03-19 2017-05-19 04:48:49 by beefly
[Gaussian] [已完结]加iop(5/13=1)关键字后,算的很慢    ( 1 2 ) (13/2241) 阡陌蔓 2015-10-04 2017-05-18 19:28:33 by Athena0218
[Gaussian] [已完结]IRC计算有关问题 (6/1616) 7821655a 2017-05-14 2017-05-18 17:22:50 by 7152075
[Gaussian] [已完结][关贴]有一論文編輯讓補充理論計算 有人可以幫做嗎? (1/348) wy19871124 2017-05-17 2017-05-18 06:44:50 by qchem
[NBO/AIM] [已完结]NBO电荷分析与自旋多重度 (0/674) chemdeer 2017-05-17 2017-05-17 20:32:09 by chemdeer
[Gaussian] [已完结]如何计算有机分子的偶极矩? (5/6885) 265715cf 2017-04-16 2017-05-17 09:11:07 by 阿狸和云
[其他] [已完结]电离势? (0/636) HMCA 2017-05-17 2017-05-17 09:11:01 by HMCA
[量化新手 ] [已完结]高斯计算 (1/734) 凉雨田 2017-05-16 2017-05-16 17:34:45 by 122ybb
[Gamess/ ] [已完结]gamess优化铁相关化合物的输入文件 (0/657) 王梅123 2017-05-16 2017-05-16 16:31:52 by 王梅123
[Gaussian] [已完结]急!Gaussian 热力学计算问题 (0/981) 7821655a 2017-05-15 2017-05-15 23:27:26 by 7821655a
[Gaussian] [已完结]溶致变色量化计算 (0/318) hjlhebei 2017-05-15 2017-05-15 19:23:46 by hjlhebei
[Gaussian] [已完结]请教Gaussian09 Linda版的安装和使用    ( 1 2 ) (11/4334) tanya 2017-05-12 2017-05-15 18:16:49 by 蓝天飞翔
[Gaussian] 【求助】请教各位大侠,做吸收光谱时不收敛 (6/1926) swyswy 2009-08-27 2017-05-15 14:23:04 by 来二两白日梦
[量化新手 ] 【求助】TD计算激发态时Davidson循环不过 (9/2559) faqianliu 2010-04-30 2017-05-15 14:17:46 by 来二两白日梦
[Gaussian] [已完结]TD计算中断的问题 (8/1982) huangraul88 2012-07-16 2017-05-15 14:12:33 by 来二两白日梦
[Gaussian] [已完结]GAUSSVIEW 5.0.8画图无法保存 (6/5932) kelly孔孔 2014-06-09 2017-05-15 09:43:05 by zhangmt
[Gaussian] [已完结]间二甲苯的红外和核磁的计算 (0/580) 默默耕耘 2017-05-14 2017-05-14 18:25:05 by 默默耕耘
[Gaussian] [已完结]如何使用Gaussian 计算电子密度并绘制等密度图? (8/2977) 7821655a 2017-05-11 2017-05-14 17:10:59 by 7821655a
[Gaussian] [已完结][关贴]理论计算中除了AIM和NBO还有什么方法分析氢键的性质 (2/695) kkkwen 2017-04-27 2017-05-14 10:27:20 by kkkwen
[Gaussian] gaussian计算吉布斯自由能判断反应可行性与实验的对比 (20/7561) 秋雨子 2013-01-05 2017-05-13 17:11:03 by 我是菜菜同学
[Gaussian] [已完结]下面用高斯软件NBO计算时文件格式哪里错了 (1/1050) b?n?g?s?x 2017-05-11 2017-05-13 16:45:42 by scfslyzkf
[Gaussian] [已完结]gaussian计算nmr可以用混合基组吗,精度如何? (3/744) h840473807 2017-05-13 2017-05-13 15:55:35 by h840473807
[Gaussian] 关于homo与lumo轨道图的问题    ( 1 2 ) (81/4074) meishensks 2017-05-05 2017-05-13 11:33:00 by yicong2010
[ADF/Dal ] ADF软件再也不能修改系统日期,    ( 1 2 ) (96/3472) levyleo 2017-02-09 2017-05-12 23:54:06 by yicong2010
[量化新手 ] [已完结]cisd解析梯度 (1/400) chemdeer 2017-05-12 2017-05-12 20:51:28 by beefly
[Gaussian] [已完结]乙醇与氢氧化钠反应的DFT计算 (2/630) 348683569 2017-05-11 2017-05-12 20:12:35 by 348683569
[量化新手 ] 高斯新手必备 (11/865) dai_shen844 2014-08-16 2017-05-12 14:08:04 by stoult
[Gaussian] [已完结]高达36Kcal/mol的能垒,室温下能进行?    ( 1 2 ) (15/2222) 18235149572 2017-05-08 2017-05-12 13:02:00 by 18235149572
[Gaussian] [已完结]通过Gaussian 计算裂键能 bond dissociation energy(BDE) (4/1457) meatball1982 2017-05-08 2017-05-12 10:45:46 by meatball1982
[Gaussian] 【求助】求助:用高斯优化S1态时,原来的键总是断了! (6/2072) suosuosky 2011-03-21 2017-05-12 08:23:24 by 晶晶羊
[Gaussian] [已完结]高斯计算溶液中金属水合离子和有机分子的配合,但是得不出结果 (7/1300) ranxin10086 2017-05-11 2017-05-11 20:20:10 by 122ybb
[Gaussian] [已完结]怎样构建金属簇结构模型? (6/1219) 上官若轩 2017-05-08 2017-05-11 20:04:55 by 上官若轩
[Gaussian] [已完结]Zindo计算吸收光谱命令 (0/379) Longyunzhou 2017-05-11 2017-05-11 12:50:05 by Longyunzhou
[Gaussian] [已完结]过渡态找到了,可是产物总找不对,怎么办?急求。 (1/507) JAZZME 2017-04-20 2017-05-11 12:02:47 by Adiland
[Gaussian] GaussionView09计算分子红外光谱出现两个虚频,应该如何消除 (1/1070) Younger_胶傲 2017-05-11 2017-05-11 11:44:07 by Adiland
[Gaussian] [已完结]请教大神,高斯计算后怎么得知分子的尺寸,谢谢大神了!!! (2/3440) hckycg 2017-05-10 2017-05-11 08:20:26 by hckycg
[量化新手 ] [已完结]DFT 和HF (1/951) cherish萌儿 2017-05-10 2017-05-10 16:53:00 by ra2ghgzh
[Gaussian] [已完结]分子轨道和轨道能级这部分输出文件的含义 (1/1565) 791618275 2017-05-10 2017-05-10 16:27:11 by Yan_Jordan
[Gaussian] [已完结]gauss能计算原子电子的能量么 (5/1647) 791618275 2017-05-09 2017-05-10 15:12:15 by 791618275
[其他] [已完结]MS软件在DISCOVER模板中如何进行动力学分析 (1/706) mineke 2016-04-01 2017-05-10 07:13:33 by 爱学习的小雪
[Gaussian] [已完结]求 Win7 64bit系统可用的gaussian09版软件 (1/1204) 明8221 2017-05-09 2017-05-10 00:17:53 by wittymadder
[Gaussian] [已完结]求帮助!!都点进来!!为什么的计算得到的HOMO和LUMO能级与文献中不一样 (5/1822) 沁淼fancy 2017-05-06 2017-05-09 23:27:52 by 沁淼fancy
[Gaussian] [已完结]gaussian使用“freq intmodes”方法计算%PED没有考虑reduced mass (0/941) baiyihui 2017-05-09 2017-05-09 21:52:04 by baiyihui
[Gaussian] [已完结]关于NBO说明书及对计算结果的详细分析 (2/1368) 博雅LMZ 2017-05-09 2017-05-09 20:30:44 by 博雅LMZ
[Gaussian] [已完结]d-a反应过度态寻找 (0/432) 月球131 2017-05-09 2017-05-09 19:57:48 by 月球131
[Gaussian] [已完结]高斯计算分子间的作用力 (2/1706) 1120748109 2017-05-08 2017-05-09 16:33:23 by 1120748109
[Gaussian] [已完结]HOMO到LUMO跃迁,一般是从给电子基团跃迁到吸电子基团吗?为什么? (2/2865) yinxue1118 2017-05-09 2017-05-09 15:25:47 by xuweitao
[Gaussian] [已完结]使用Gaussian 进行MP4计算时出现错误 (2/738) 7821655a 2017-05-07 2017-05-09 05:32:23 by paramecium86
[Gaussian] [已完结]计算频率 (0/401) 李小琬 2017-05-08 2017-05-08 12:02:16 by 李小琬
[Gaussian] 从homo与lumo的轨道密度图如何看它们的对称性呢?    ( 1 2 3 4 ) (198/4474) meishensks 2017-04-18 2017-05-08 07:40:24 by 萨沐特
[量化图形 ] 用GaussView计算fchk文件时出现错误 (1/302) 125402404 2017-04-27 2017-05-07 22:07:18 by nono2009
[Gaussian] gauss view的红外谱图可以选择范围吗 (20/1879) wittymadder 2017-05-07 2017-05-07 19:52:57 by wittymadder
[其他] 又缺金币了,再卖点书:Reviews in Computational Chemistry, Volumes 04-06 (24/1438) yjcmwgk 2014-05-16 2017-05-07 19:32:34 by luckyyjjun
[其他] 又缺金币了,再卖点书:Encyclopedia of Chemical Physics and Physical Chemistry (19/1096) yjcmwgk 2014-05-19 2017-05-07 19:23:30 by luckyyjjun
[其他] 又缺金币了,再卖点书:Science发的一期专刊,理论化学的挑战    ( 1 2 ) (66/2331) yjcmwgk 2014-05-23 2017-05-07 19:05:51 by luckyyjjun
[Gaussian] [已完结]请问怎样采用高斯计算两个分子间的作用力? (6/2077) 1120748109 2017-05-06 2017-05-07 16:53:18 by 1120748109
[其他] [已完结]CFOUR 改变轨道顺序 (0/330) chemjie 2017-05-07 2017-05-07 11:53:56 by chemjie
[Gaussian] [已完结]关于优化结构的一些关键词含义 (6/2353) 791618275 2017-05-05 2017-05-07 10:47:16 by 791618275
[Gaussian] [已完结]高斯中的数据 0.700171D+040 类型的数据是什么意思? (4/1086) 7821655a 2017-05-06 2017-05-07 07:03:48 by 7821655a
[量化图形 ] [已完结]平均局部离子化能的图做法    ( 1 2 3 ) (20/1769) 海芝蓝 2016-05-05 2017-05-07 06:20:44 by 今天回家
[量化新手 ] 投票:  【调查】各位计算量子化学同仁,你们所处的科研环境是怎样的?    ( 1 2 3 4 ) (评阅+3) (31/4413) yjcmwgk 2010-08-29 2017-05-06 14:24:44 by lovetyphoon
[Gaussian] [已完结]请问高斯能将分子放在周期体系中优化吗 (2/595) h840473807 2017-05-05 2017-05-06 07:07:16 by h840473807
[Gaussian] [已完结]单点能的一些新手问题 (3/1857) 791618275 2017-05-05 2017-05-05 18:40:55 by Yan_Jordan
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