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[热点] 2024 - Atropisomerism in Asymmetric Organic Synthesis asymmsyn 2026-02-06 刚刚
[Gaussian] [已完结]请教gaussian计算激发态的问题 (1/970) 独唱团 2014-08-09 2014-08-12 04:27:52 by 独唱团
[Gaussian] [已完结]gaussian计算化合物HOMO-->LUMO的Main Configurations (1/462) lutx0405 2014-08-11 2014-08-11 16:05:52 by sobereva
[Gaussian] 【求助】DFT理论计算有关的周期性平板模型如何构建？ (1/1200) hyjntx 2011-03-28 2014-08-11 14:11:13 by 万花雨叶石
[Gaussian] [已完结]关于势能图的活化能垒 (3/4044) limengru 2014-07-21 2014-08-10 18:57:09 by gauss98
[Gaussian] [已完结]求助用TD-DFT求绝热跃迁能以及TD-DFT的输出文件的解释！谢谢！ (2/950) suosuosky 2011-10-31 2014-08-09 17:38:40 by AMolExcited
[Gaussian] [已完结]计算配紫外光谱出现Excessive mixing of frozen core and valence orbitals怎么办 (3/1285) szhshuan 2014-08-08 2014-08-09 12:05:14 by sobereva
[Gaussian] [已完结]求个可以使用的Gaussian 09序列号 可用的追加 (2/427) ririgay 2013-02-27 2014-08-08 20:51:50 by 刘欣梦
[Gaussian] [已完结]Guassian得到的NMR模拟结果和试验结果的比较？ (1/561) 阡陌蔓 2014-08-08 2014-08-08 16:06:01 by 飞行鸟
[Gaussian] [已完结]gaussian对有机分子离子优化时，电荷和自旋度的选择 (4/1188) chw217 2014-03-28 2014-08-08 06:44:07 by dashuaigema
[Gaussian] [已完结]结构优化问题~ (2/405) yoyo103108 2014-08-07 2014-08-07 15:49:28 by zhou2009
[Gaussian] [已完结]Gaussian里面，TD+scan和单独的TD得到的结果不一样 (0/331) aioroslove 2014-08-07 2014-08-07 15:14:44 by aioroslove
[Gaussian] [已完结]Gaussianview出错 (6/1014) 1006604348 2013-04-23 2014-08-07 12:24:08 by 王文平wp
[Gaussian] 【求助】拉曼入射光 (2/276) 4010808 2010-11-21 2014-08-07 00:36:12 by 水岩663
[Gaussian] [已完结]求助在ONIOM下使用混合基组 (0/789) zzu7788321 2014-08-06 2014-08-06 17:12:34 by zzu7788321
[Gaussian] [已完结]已有Gaussian数据，编辑好fu5和fu31，如何运行POLYRATE获得速率？ (0/421) zhj0735 2014-08-06 2014-08-06 10:49:13 by zhj0735
[Gaussian] [已完结]求量化计算帮助 (0/200) spzhao 2014-08-05 2014-08-05 20:17:10 by spzhao
[Gaussian] 有没有使用过国家超级计算中心进行高斯计算的小虫子？？我有几个问题 (5/1895) xiemeng101 2014-07-29 2014-08-05 09:57:07 by xiemeng101
[Gaussian] [已完结]gaussian view中怎样画出邻硝基苯甲酸？ (1/559) xuemeng111 2014-08-04 2014-08-04 20:05:42 by 谢珍妮
[Gaussian] [已完结]还没开始计算就退出了是什么原因？log里没说error (4/782) crosschannel 2014-08-02 2014-08-03 01:26:09 by crosschannel
[Gaussian] [已完结]咨询个事，高斯能计算振动波函数么？ (2/574) 独唱团 2014-07-31 2014-08-01 13:11:07 by wangf44
[Gaussian] casscf计算空间占用 (4/868) kent1022 2013-03-25 2014-08-01 09:49:47 by zhuyufeifei
[Gaussian] [已完结]gaussian freqchk工具使用问题 (1/944) lzzjd 2014-07-31 2014-08-01 07:34:15 by sobereva
[Gaussian] [已完结]赝式基组，怎么加才是正确的呢？谁帮我看下额 (6/1646) 呆呆天下 2013-07-19 2014-07-30 13:40:30 by plxu
[Gaussian] [已完结]求助高斯计算中的计算错误 怎么解决呀 ！ (5/2187) haoziok 2011-07-21 2014-07-30 13:08:41 by xytk04
[Gaussian] [已完结]怎么用gaussview构建固定大小的cluster？ (0/254) chengjienjut 2014-07-30 2014-07-30 11:23:41 by chengjienjut
[Gaussian] [已完结]优化收敛失败 (7/1551) yoyo103108 2014-07-16 2014-07-30 11:01:31 by yoyo103108
[Gaussian] [已完结]如何用控制BOMD计算的步长和步数？ (2/1155) 伟明 2014-07-30 2014-07-30 10:06:46 by 伟明
[Gaussian] [已完结][关贴]模拟离子液体的溶剂效应用什么方法比较合理？ (2/467) arielroy 2014-07-28 2014-07-29 15:13:41 by greatqi
[Gaussian] 高斯第二次培训班 (12/1997) xllifan 2014-07-26 2014-07-29 06:51:21 by crosschannel
[Gaussian] [已完结]GaussView使用 (2/726) asd30456891 2014-07-28 2014-07-29 00:23:04 by 小学姐的学长
[Gaussian] SSH断开，高斯运算自动停止。 (7/1335) lzhhz 2014-05-23 2014-07-26 19:47:33 by sdztao
[Gaussian] [已完结]急！！！急！！！溶剂化效应模型的选择 (0/485) caoss 2014-07-26 2014-07-26 17:26:56 by caoss
[Gaussian] [已完结]QST3找过渡态时，出现502错误 (1/617) adam5210 2013-05-28 2014-07-26 10:39:15 by yangys108
[Gaussian] 8月18号北师大Gaussian会议 (16/1305) xllifan 2014-07-25 2014-07-25 18:31:27 by czyzsu
[Gaussian] [已完结]BOMD计算是否可靠 如何判断 (1/941) lixiaona158 2014-07-24 2014-07-25 09:42:15 by lxmn
[Gaussian] [已完结]Fe基态原子或晶胞的轨道能级具体数值 (5/1131) 紫藤花开 2014-06-09 2014-07-25 09:22:57 by 紫藤花开
[Gaussian] [已完结]如何通过量化计算分析配位键的强弱 (4/2192) 172304 2012-07-21 2014-07-25 01:05:20 by sobereva
[Gaussian] 高斯高手请进 (9/854) x628 2014-07-23 2014-07-24 21:07:58 by x628
[Gaussian] [已完结]审稿人让加 the reference system ，这个怎么办 (0/298) flyingship 2014-07-24 2014-07-24 18:04:56 by flyingship
[Gaussian] H和烷基链的给电子能力    ( 1 2 ) (11/2334) mengsk 2014-07-19 2014-07-24 11:20:03 by zhou2009
[Gaussian] IRC中的stepsize，急 (5/1840) yangfan0818 2011-09-13 2014-07-24 08:29:49 by 十佳驽马
[Gaussian] [已完结]gauss 输出文件里 频率下的原子坐标是什么？ (2/674) 春华秋实2020 2014-07-22 2014-07-24 07:58:08 by 枪下游魂
[Gaussian] [已完结]高斯频率计算问题 (1/700) CGF083421019 2014-07-23 2014-07-23 11:42:58 by 枪下游魂
[Gaussian] [已完结]求问在gaussian中怎样查看各原子轨道夹角并绘图 (0/354) 小学姐的学长 2014-07-23 2014-07-23 01:40:10 by 小学姐的学长
[Gaussian] SelectedAnharmonicModes输入文件怎么写 (0/197) mlbiao 2014-07-21 2014-07-21 20:19:17 by mlbiao
[Gaussian] [已完结]量化计算几天后出现错误终止，新手求助 (2/516) fulloffool 2013-08-10 2014-07-21 14:53:18 by qinqs
[Gaussian] [已完结]高斯计算，溶液中蒙脱石与黄曲霉毒素的相互作用    ( 1 2 ) (12/3200) nima0332 2014-03-28 2014-07-21 13:34:53 by tutu20131011
[Gaussian] 溶剂模型PCM与SMD的结果差别 (2/3139) kesh_song 2014-07-21 2014-07-21 11:24:41 by kesh_song
[Gaussian] [已完结]固定优化， 频率问题！ (0/400) haoguoyu 2014-07-18 2014-07-18 09:26:16 by haoguoyu
[Gaussian] [已完结]Gaussian计算紫外可见吸收光谱结果的解释 (5/3168) GXH929 2011-04-25 2014-07-18 03:46:50 by zhanghongsen
[Gaussian] [已完结]急求，使用multiwfn可以实现如图所示的轨道分析吗？ (1/642) newsong1900 2014-07-17 2014-07-17 21:39:19 by sobereva
[Gaussian] 配合物的优化 (0/308) beyond2013 2014-07-17 2014-07-17 17:14:35 by beyond2013
[Gaussian] [已完结]关于荧光模拟结果问题 (2/488) 262413748 2014-07-14 2014-07-17 16:35:28 by 262413748
[Gaussian] [已完结]求助Fe和Co的def2-tzvp, def2-qzvpd 基组在高斯里的输入 (3/1478) Jenny0428 2014-07-16 2014-07-17 10:02:04 by beefly
[Gaussian] 【求助】Gaussianview不能读取文件获得频率 (8/1363) peterman 2010-05-28 2014-07-15 17:05:19 by chris1128
[Gaussian] [已完结]求助关于理论拟合出的CD谱和实验做出的CD谱如何放在一个图里 (1/657) xiafuting 2014-07-11 2014-07-15 15:47:32 by chzhbin
[Gaussian] [已完结]PW91方法 (4/1920) 768805354 2014-07-11 2014-07-14 15:06:35 by 768805354
[Gaussian] [已完结]非对映异构体的dr值 (1/3028) 笨笨熊2号 2013-03-28 2014-07-14 07:30:17 by qghd
[Gaussian] [已完结]linux下安装G09出现报错为：-bash: module: command not found (2/2394) xfsu20002 2014-07-10 2014-07-14 00:47:01 by xfsu20002
[Gaussian] [已完结]解离能与解离能垒的区别？他们有区别吗    ( 1 2 ) (10/4236) 太妃糖么么 2014-07-09 2014-07-13 12:06:16 by 太妃糖么么
[Gaussian] gaussian09软件对内存的利用太少了啊，如何解决 (0/534) zhficcas 2014-07-13 2014-07-13 12:00:07 by zhficcas
[Gaussian] gaussian无法安装到Citrix虚拟的win 7 上面？ (0/431) adamm 2014-07-13 2014-07-13 10:53:20 by adamm
[Gaussian] [已完结]提交高斯作业，把根目录空间给沾满了，如何解决？ (1/715) mengsk 2014-07-12 2014-07-13 09:14:59 by yjcmwgk
[Gaussian] [已完结]角型分子如何构建？ (8/1317) 雪狼乖乖 2014-07-10 2014-07-12 13:53:15 by 雪狼乖乖
[Gaussian] 【求助】Mo赝势基组的设置 (3/1741) star2010 2010-11-15 2014-07-12 07:42:06 by qyyos
[Gaussian] [已完结][关贴]GaussView出现了The Cube Generator Failed. (0/2711) 子夜舞歌 2014-07-11 2014-07-11 20:10:40 by 子夜舞歌
[Gaussian] [已完结]freq 分析中断了，restart不成功，帮忙看看 (0/517) crystalzjy 2014-07-11 2014-07-11 17:50:19 by crystalzjy
[Gaussian] [已完结]如何用Gaussian得到激发态波函数 (0/691) fourkkk 2014-07-11 2014-07-11 17:35:14 by fourkkk
[Gaussian] [已完结][关贴]改变高斯view中原子的颜色 (2/2650) 赵文华110 2014-07-07 2014-07-11 15:10:00 by 赵文华110
[Gaussian] [已完结]这样的高斯计算可否？ (6/1474) 学员ySkIWW 2014-07-09 2014-07-10 23:57:00 by 飞行鸟
[Gaussian] [专家] 几句话解释“为何Gaussian算的双原子分子力常数和文献值不同” (0/477) beefly 2014-07-10 2014-07-10 22:46:04 by beefly
[Gaussian] [已完结]利用Gaussian 做Amber计算 原子类型只能一个一个输入吗 (2/320) qinqs 2014-06-26 2014-07-10 15:17:39 by qinqs
[Gaussian] [已完结]怎么找到LANL2MB基组？在EMSL中对应于哪个？ (3/776) qinqs 2014-07-07 2014-07-10 15:09:08 by qinqs
[Gaussian] 用Gaussian算有机共轭大分子时，怎样构建分子的共轭键？    ( 1 2 ) (14/2359) fujishima 2014-07-09 2014-07-10 12:49:28 by fujishima
[Gaussian] [已完结]按照教程高斯计算ECD谱出现错误 (0/857) xzhfood 2014-07-10 2014-07-10 11:48:53 by xzhfood
[Gaussian] [已完结][关贴]gaussian view导出分子构型 (8/1705) 赵文华110 2014-07-07 2014-07-10 08:29:57 by xwnail2003
[Gaussian] [已完结]为什么DFT-D3算出来的能量与MP2算出来的相差比较大？ (4/810) tahaomei 2014-06-28 2014-07-10 08:14:04 by tahaomei
[Gaussian] [已完结][关贴]为何一打开gaussview，电脑就死机？ (6/1078) lorna639 2014-07-08 2014-07-10 08:10:02 by lorna639
[Gaussian] 大家在文献中见过的最大的分子有多大？ (0/1720) damnSCI 2014-07-09 2014-07-09 23:41:30 by damnSCI
[Gaussian] 乙硼烷中的B原子到底是什么杂化方式？ (9/3201) skywyy2011 2014-07-08 2014-07-09 12:28:38 by hakuna
[Gaussian] [已完结]势能面扫描固定部分坐标优化    ( 1 2 ) (11/1529) 医无止境 2014-07-09 2014-07-09 11:48:00 by oinkmasta
[Gaussian] USE sparse matrices 疑惑 (0/260) 雪狼乖乖 2014-07-09 2014-07-09 11:23:54 by 雪狼乖乖
[Gaussian] [已完结]请大家帮助我解决下找过渡态中的燃眉之急 谢谢！卡好久了。。。 (8/1639) 布布_ 2014-07-04 2014-07-09 11:03:12 by 布布_
[Gaussian] [已完结]基组设置问题，急！ (5/999) 书虫呆呆 2014-07-07 2014-07-08 13:48:28 by oinkmasta
[Gaussian] [已完结]高斯势能面扫描出错原因在哪 (2/1018) 小阿星 2014-07-07 2014-07-08 08:41:45 by 枪下游魂
[Gaussian] [已完结]g09报错求助 (6/1818) mengsk 2014-07-07 2014-07-08 08:35:55 by 枪下游魂
[Gaussian] [已完结]如何使Gview显示结构优化过程中的所有的构型 (1/793) 医无止境 2014-07-07 2014-07-07 20:19:49 by qinqs
[Gaussian] [已完结]基组or结构问题，B3lyp优化成功，B3PW91/WB97XD优化全出错    ( 1 2 ) (16/2988) hythen 2014-07-04 2014-07-07 13:54:50 by lao7
[Gaussian] [已完结]gaussian SCRF=SMD输出文件读取 (3/1898) missducksong 2014-07-07 2014-07-07 11:05:55 by missducksong
[Gaussian] [已完结]请问如何在windows系统下实现高斯运行的高效率？    ( 1 2 ) (15/2603) fishgod 2014-07-03 2014-07-07 10:36:48 by fishgod
[Gaussian] [已完结]M06 系列的泛函哪种算红外光谱比较准？ (0/362) xiemeng101 2014-07-07 2014-07-07 09:45:46 by xiemeng101
[Gaussian] [已完结]体系UV谱的对称性问题求解释 (7/1339) C_X_L 2014-07-03 2014-07-07 09:24:48 by 枪下游魂
[Gaussian] [已完结]UPBE (4/835) tangjia16888 2014-07-03 2014-07-07 08:25:58 by 绍敏郡主
[Gaussian] [已完结]高斯09的chk文件转为高斯03的chk文件 (1/599) zhangyujin 2014-07-06 2014-07-07 08:15:54 by 枪下游魂
[Gaussian] [已完结]CIS做激发态优化求助 (1/409) chiweijie 2014-07-05 2014-07-07 07:59:07 by 枪下游魂
[Gaussian] [已完结]20金币求助，L-J势函数的sigma和epsilon怎么确定 (1/440) shaserena 2014-07-04 2014-07-06 20:07:14 by shaserena
[Gaussian] [已完结]请问Gauss中溶剂化的计算怎样指定溶剂 (7/5464) kaluoyi2008 2012-02-13 2014-07-06 18:13:22 by 小范范1989
[Gaussian] [已完结]溶剂化自由能 (1/724) 2009000141 2014-07-05 2014-07-05 22:30:06 by 2009000141
[Gaussian] 【求助】使用gaussian的oniom+amber的时候出现错误 (8/2075) javacfish 2010-06-20 2014-07-05 19:13:35 by 岁月小浪花
[Gaussian] [已完结]irc-forward方向的结果正常结束，但是能量曲线和梯度曲线有问题 (0/551) 会飞的鱼猫猫 2014-07-04 2014-07-04 13:54:08 by 会飞的鱼猫猫
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