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[热点] 2024 - Atropisomerism in Asymmetric Organic Synthesis asymmsyn 2026-02-04 刚刚
[Gaussian] [已完结]关于一个分子图的问题 (2/831) laoying0318 2017-05-25 2017-05-30 12:43:45 by lastzealot
[Gaussian] [已完结]查看虚频 (7/5754) sanyuexue 2017-05-28 2017-05-28 21:03:14 by sanyuexue
[Gaussian] 频率计算中热力学的几个能量 (2/823) 请叫我呼呼呼 2017-05-28 2017-05-28 19:57:00 by 请叫我呼呼呼
[Gaussian] Gaussian优化时配位键的问题 (3/1803) w526054172 2017-05-26 2017-05-27 14:18:32 by xytk04
[Gaussian] [已完结]如何计算含有三重态分子的体系? (3/1132) 挚爱紫金 2017-05-24 2017-05-26 19:40:56 by WANG7303
[Gaussian] [已完结]拟采购成品工作站用于量化计算有型号配置推荐嘛? (3/1001) 夏天的娃 2017-05-16 2017-05-26 15:35:07 by xiejin0210
[Gaussian] [已完结]高斯中M06方法适合于什么样的体系呢? (6/1686) 苏格先生啊 2017-05-25 2017-05-26 12:41:48 by 苏格先生啊
[Gaussian] [已完结]晶型转变自由能计算 (0/362) 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? (0/308) 挚爱紫金 2017-05-25 2017-05-25 10:36:58 by 挚爱紫金
[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!!! (3/1892) 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 ) (16/2296) 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! (9/1165) 伽德罗楠 2017-05-19 2017-05-25 06:37:09 by zhangmt
[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 (7/1631) 征服天堂gdy 2017-05-19 2017-05-24 10:06:06 by 征服天堂gdy
[Gaussian] 【求助】gaussian基组求助    ( 1 2 ) (13/1887) chemlilyzhao 2010-04-22 2017-05-23 15:16:16 by chemlilyzhao
[Gaussian] [已完结]推荐有具体实例的计算化学好书。 (2/678) xiayu1985 2017-05-21 2017-05-22 16:36:13 by xiayu1985
[Gaussian] [已完结]高斯view怎么打开分子轨道    ( 1 2 ) (19/3938) 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 ) (10/2045) manester52 2012-12-15 2017-05-20 22:13:57 by Yan_Jordan
[Gaussian] [已完结]过渡态计算坐标有关问题    ( 1 2 ) (11/1487) 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 ) (18/2907) 伽德罗楠 2017-05-15 2017-05-19 23:58:16 by 伽德罗楠
[Gaussian] [已完结]含Cu原子计算.wfn文件时出现L9999错误 (1/358) 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 (1/1101) 13703596941 2015-11-22 2017-05-19 06:58:11 by yarro
[Gaussian] [已完结]加iop(5/13=1)关键字后,算的很慢    ( 1 2 ) (13/2262) 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 (6/1625) 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? (1/350) wy19871124 2017-05-17 2017-05-18 06:44:50 by qchem
[Gaussian] [已完结]如何计算有机分子的偶极矩? (5/6902) 265715cf 2017-04-16 2017-05-17 09:11:07 by 阿狸和云
[Gaussian] [已完结]急!Gaussian 热力学计算问题 (0/985) 7821655a 2017-05-15 2017-05-15 23:27:26 by 7821655a
[Gaussian] [已完结]溶致变色量化计算 (0/322) 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 ) (11/4360) 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 (6/1980) swyswy 2009-08-27 2017-05-15 14:23:04 by 来二两白日梦
[Gaussian] [已完结]TD计算中断的问题 (8/2006) 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 (6/5975) 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 (0/586) 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? (8/3009) 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 (2/700) 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 (20/7640) 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 (1/1055) 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? (3/749) 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 ) (81/4148) meishensks 2017-05-05 2017-05-13 11:33:00 by yicong2010
[Gaussian] [已完结]乙醇与氢氧化钠反应的DFT计算 (2/635) 348683569 2017-05-11 2017-05-12 20:12:35 by 348683569
[Gaussian] [已完结]高达36Kcal/mol的能垒,室温下能进行?    ( 1 2 ) (15/2258) 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) (4/1478) 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! (6/2100) 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 (7/1321) 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? (6/1231) 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 (0/380) 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。 (1/511) 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 (1/1076) 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!!! (2/3450) hckycg 2017-05-10 2017-05-11 08:20:26 by hckycg
[Gaussian] [已完结]分子轨道和轨道能级这部分输出文件的含义 (1/1571) 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 (5/1657) 791618275 2017-05-09 2017-05-10 15:12:15 by 791618275
[Gaussian] [已完结]求 Win7 64bit系统可用的gaussian09版软件 (1/1212) 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 (5/1829) 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 (0/960) 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 (2/1373) 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 (0/437) 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 (2/1724) 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? (2/2880) 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 (2/743) 7821655a 2017-05-07 2017-05-09 05:32:23 by paramecium86
[Gaussian] [已完结]计算频率 (0/404) 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 ) (198/4498) meishensks 2017-04-18 2017-05-08 07:40:24 by 萨沐特
[Gaussian] gauss view的红外谱图可以选择范围吗 (20/1927) wittymadder 2017-05-07 2017-05-07 19:52:57 by wittymadder
[Gaussian] [已完结]请问怎样采用高斯计算两个分子间的作用力? (6/2086) 1120748109 2017-05-06 2017-05-07 16:53:18 by 1120748109
[Gaussian] [已完结]关于优化结构的一些关键词含义 (6/2377) 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? (4/1092) 7821655a 2017-05-06 2017-05-07 07:03:48 by 7821655a
[Gaussian] [已完结]请问高斯能将分子放在周期体系中优化吗 (2/598) 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 (3/1872) 791618275 2017-05-05 2017-05-05 18:40:55 by Yan_Jordan
[Gaussian] [已完结]激发三重态计算差别很大 (4/891) 森森的脑海里 2017-05-05 2017-05-05 16:53:19 by 森森的脑海里
[Gaussian] [已完结]有木有大神介绍本关于高斯计算过渡态的书籍 (6/1326) 1534831173 2017-04-27 2017-05-05 13:48:49 by 1534831173
[Gaussian] [已完结]有机光电材料的量子计算如何入门? (1/1084) hjlhebei 2017-05-03 2017-05-05 08:06:25 by 122ybb
[Gaussian] 优化后苯出现在双键 (4/785) njtu113 2017-05-03 2017-05-05 07:50:46 by njtu113
[Gaussian] [已完结]量化计算!菜鸟求解! (3/456) 蓝天飞翔 2017-05-03 2017-05-04 08:33:52 by 蓝天飞翔
[Gaussian] 物质能否稳定存在 (10/1009) 请叫我呼呼呼 2017-04-30 2017-05-03 16:17:12 by zhaiyu_jlu
[Gaussian] [已完结]求助关于BP97D计算方法。 (6/1129) caoss 2017-04-27 2017-05-03 14:29:09 by caoss
[Gaussian] [已完结]请问交一个作业,是用16核2.1GHz的E5-2683 v4快,还是用8核3.2GHz的E5-2667 v4 快? (2/4315) 幸福男人 2017-05-02 2017-05-03 07:05:16 by qchem
[Gaussian] [已完结]高斯能对固态金属进行优化和单点能计算 (1/703) h840473807 2017-04-30 2017-05-02 21:10:37 by RUCCHEM
[Gaussian] [已完结]Gaussian09怎么输出计算体系所对用的哈密顿量H (3/525) 785524519 2017-04-29 2017-05-01 08:59:06 by 785524519
[Gaussian] [已完结]高斯优化用oniom后还能调节优化步长吗 (0/425) h840473807 2017-04-28 2017-04-30 13:07:15 by h840473807
[Gaussian] [已完结]putty连接Linux怎样在退出putty时不终止运算 (7/1572) h840473807 2017-04-24 2017-04-29 22:45:06 by h840473807
[Gaussian] [已完结]如何计算分子间相互作用势 (1/657) 呆呆小媛 2014-09-20 2017-04-27 11:11:25 by 顾跃凤
[Gaussian] [已完结][关贴]优化过渡态出现了两个负频    ( 1 2 ) (10/1116) wittymadder 2017-04-23 2017-04-27 11:11:23 by wittymadder
[Gaussian] [已完结]高斯l9999错误 不收敛怎么办?(有图有真相,大家帮看看)    ( 1 2 3 4 ) (31/7657) oyljw 2013-03-05 2017-04-27 08:29:01 by FRYM
[Gaussian] [已完结]高斯构型优化计算默认的压力为多少? (4/896) 挚爱紫金 2017-04-24 2017-04-26 20:02:56 by 小虫吃大树
[Gaussian] [已完结]Linux/Unix 和windows平台问题 (4/837) 791618275 2017-04-26 2017-04-26 17:21:52 by yiranfengbai
[Gaussian] gaussian16单点能计算后,可视化spin-density distribution问题 (5/2093) ljzhou86 2017-04-05 2017-04-26 13:47:29 by 含能材料
[Gaussian] [已完结]求助!高斯如何算溶剂的溶剂化自由能 (0/765) lqlsbl 2017-04-26 2017-04-26 10:14:25 by lqlsbl
[Gaussian] 【求助】高斯09 激发态过渡态问题 (9/2372) xuefangyu09 2011-03-03 2017-04-25 14:56:25 by 浅笑安然sq
[Gaussian] [已完结]有偿求助显式溶液光谱计算方法 (1/242) ra2ghgzh 2017-04-17 2017-04-25 10:35:48 by ra2ghgzh
[Gaussian] [已完结]高斯溶剂化效应求助 (3/1596) 小四黑906 2017-03-09 2017-04-24 21:51:06 by 小四黑906
[Gaussian] [已完结]求助,分子优化中,力常数减小方向与能量减小方向相反,下一步该怎样进行 (9/1324) h840473807 2017-04-23 2017-04-23 19:26:42 by h840473807
[Gaussian] [已完结]计算溶剂效应,如:苯甲腈,G09默认的没有这个溶剂,输入文件该如何设定啊? (4/1031) 18235149572 2017-04-21 2017-04-23 14:59:59 by 18235149572
[Gaussian] [已完结]如何在gaussview中画出结构 (2/4195) xnfg007 2017-04-22 2017-04-22 16:31:31 by 122ybb
[Gaussian] [已完结]HUZINAGA BASIS SET基组网站 (0/413) 梦幻情缘 2017-04-21 2017-04-21 11:22:32 by 梦幻情缘
[Gaussian] [已完结]怎么才能确保Mulliken spin densities是对的? (5/1233) JAZZME 2017-04-20 2017-04-21 10:00:58 by xytk04
[Gaussian] [已完结]中间产物和过渡态的优化 (5/1447) 史银婷 2017-04-14 2017-04-20 17:35:09 by 18235149572
[Gaussian] [已完结]我用小基组优化出的过渡态和产物,用大基组算能量,可是产物能量比过渡态还高。 (4/1067) JAZZME 2017-04-15 2017-04-20 08:53:57 by JAZZME
[Gaussian] [已完结]解离能怎么做    ( 1 2 ) (13/3126) 初衷。 2017-04-18 2017-04-19 19:06:37 by 初衷。
[Gaussian] [已完结]gaussian间硝基甲苯结构怎么书写。 (4/1026) 倪倪倪子 2017-04-19 2017-04-19 14:27:57 by 倪倪倪子
[Gaussian] 优化过渡态最后结构变成了反应物/产物 (26/2190) wittymadder 2017-04-14 2017-04-19 08:03:11 by hakuna
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