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[热点] 有没有人能给点建议 深蓝的天空 2026-01-16 刚刚
[Gaussian] [已完结]额，最近老是被这个问题困扰，大神们，求助啊！！！！ (8/2237) chanyu1990 2014-04-26 2014-04-28 16:03:42 by chanyu1990
[Gaussian] [已完结]键长和结合能的变化规律如何通过nbo分析解释 (0/583) nanlaifeng 2014-04-28 2014-04-28 15:50:45 by nanlaifeng
[Gaussian] [已完结][关贴]我是学催化的，不明白老板为什么给我选分子模拟与计算，现在要交作业了，急急急 (4/892) 羽扇飞鱼 2014-04-26 2014-04-28 14:31:13 by 糊涂的小矮人
[Gaussian] [已完结]新手求助 (0/187) jeiboy 2014-04-28 2014-04-28 13:46:53 by jeiboy
[Gaussian] [已完结]高斯TD计算吸收光谱时算法前加“r”和不加“r”的结果会一样吗？ (1/322) gouna 2014-04-28 2014-04-28 13:02:47 by 枪下游魂
[Gaussian] [已完结][关贴]PCM模型求助 (9/2230) gougaozhan 2014-04-27 2014-04-28 13:01:53 by 黄金比例
[Gaussian] [已完结]高斯求助:论文修改碰到问题，求大虾们帮帮忙啊！ (1/382) Goodliness 2014-04-27 2014-04-28 08:36:23 by Goodliness
[Gaussian] [已完结]请问：现在花一万块钱组装的电脑能做高斯计算吗？ (8/2154) huangfu1111 2014-04-26 2014-04-27 19:24:14 by 小学姐的学长
[Gaussian] [已完结]高斯opt+fre运算老出错，求高人指点    ( 1 2 ) (13/1869) 亮剑随风 2014-04-25 2014-04-27 17:03:11 by 卡开发发
[Gamess/ ] [已完结]gamess计算容量不够，怎么调合适 (2/550) wangjiang12 2014-04-11 2014-04-27 10:12:35 by wangjiang12
[ADF/Dal ] [已完结]ADF片段分析 (1/464) 浅曳伊言 2014-04-25 2014-04-27 09:22:50 by jiangning198511
[量化新手 ] [已完结]求高斯03 (0/172) fantasy44 2014-04-26 2014-04-26 21:32:56 by fantasy44
[Gaussian] [已完结]有关Gaussview图片编辑的问题 (1/509) 赵奇一 2014-04-26 2014-04-26 20:36:42 by wangsihang
[量化新手 ] [已完结]量化计算结果与姜泰勒效应正好相反，怎么解释？ (5/987) lengyuye10 2014-04-19 2014-04-26 17:17:29 by gmy1990
[Turbomo ] [已完结]Orca运行报错 (4/1631) mengfc 2014-04-25 2014-04-26 14:33:28 by ggdh
[其他] [已完结]分子筛中引入一个稀土Sm离子MS计算不收敛 (9/1329) qj1989630 2014-04-19 2014-04-26 13:47:02 by 卡开发发
[Gamess/ ] [已完结]Gamess出错求助 (5/1559) lyy880530 2011-11-04 2014-04-25 17:33:07 by jianqin
[Gaussian] [已完结]用Gaussian计算Raman总是报错，大虾帮我看看 (3/1112) FoggyEM 2014-03-07 2014-04-25 15:30:01 by FoggyEM
[Gaussian] [已完结]过渡金属计算 (3/908) FoggyEM 2014-04-22 2014-04-25 15:28:40 by FoggyEM
[Gaussian] [已完结]HOMO orbital coefficents 计算 (1/593) 黄金比例 2014-04-25 2014-04-25 05:56:25 by 虞国辽亮
[Gaussian] [已完结]请问，如何计算势能面上非稳定点的Gibbs自由能？ (1/522) fzliyang 2014-04-22 2014-04-24 22:54:49 by fzliyang
[Gaussian] [已完结]高斯请教？ (3/428) 亮剑随风 2014-04-24 2014-04-24 21:43:03 by xiaxm
[Gaussian] [已完结]MP2方法，cc-pvdz或者cc-pvtz总在l906就dead了，求解决办法 (1/606) 茗梵 2014-04-24 2014-04-24 21:26:48 by 茗梵
[量化新手 ] [已完结]怎么通过定性能谱结果看物质种类？ (0/299) 山中隐者师傅 2014-04-24 2014-04-24 20:44:20 by 山中隐者师傅
[Gaussian] [已完结]高斯计算中单点能输出文件中哪一项为前线轨道的能级 (4/1569) 小罗008 2014-04-23 2014-04-24 15:56:37 by 小罗008
[Gaussian] [已完结]高斯 “No GenFC in 716 with compact Hessian”错误，求高手帮忙解决一下 (0/576) liyuwei 2014-04-24 2014-04-24 14:29:48 by liyuwei
[量化新手 ] [已完结]mercury能否将原子分数坐标转化为笛卡尔坐标？ (0/641) aiwosuoai 2014-04-24 2014-04-24 11:23:48 by aiwosuoai
[其他] [已完结]单纯形分子结构问题 (1/244) missducksong 2014-04-24 2014-04-24 11:07:58 by sobereva
[Gaussian] [已完结]Pb2H4优化选择什么基组合适    ( 1 2 ) (10/1471) 茗梵 2014-04-18 2014-04-24 10:55:23 by 茗梵
[Gaussian] [已完结]求解决在gaussian中用TS求过渡态的 L103问题 (5/1872) 767550995 2013-03-22 2014-04-24 07:56:38 by qyyos
[Gaussian] [已完结]gaussian09软件安装运行时，出现这样的问题，该怎么解决呢？求帮助…… (1/617) 1014104472 2014-04-21 2014-04-23 15:12:48 by 我本是个娃娃
[Gaussian] [已完结]高斯算外电场 (1/843) zhongzhan11 2014-04-22 2014-04-23 10:19:17 by 枪下游魂
[Gaussian] [已完结]高斯混合基函数 (9/2085) zhongzhan11 2014-02-26 2014-04-23 08:29:34 by gaomeng12
[Gaussian] [已完结]求助！团簇磁矩，高手请进 (0/343) Goodliness 2014-04-22 2014-04-22 22:36:33 by Goodliness
[Gaussian] [已完结]关于取代反应 (0/196) haoguoyu 2014-04-22 2014-04-22 19:50:59 by haoguoyu
[Gaussian] [已完结]撞击感度的计算 (3/1073) 156128305 2014-04-16 2014-04-22 19:49:39 by cg陈
[Semi-em ] [已完结][关贴]从哪儿能查到硼原子的休克尔修正参数？ (1/347) feichengxyz 2014-04-22 2014-04-22 19:36:24 by feichengxyz
[其他] [已完结][关贴]计算正葵烷分子的长度 (0/489) aoshuangzhi 2014-04-22 2014-04-22 15:35:02 by aoshuangzhi
[Gaussian] [已完结]计算出来了 最后是这么一句话是什么意思 麻烦各位大神赐教 (4/1086) jeiboy 2014-04-22 2014-04-22 14:44:57 by 绍敏郡主
[Gaussian] [已完结]CCSD能量校正后能垒升高怎么回事？ (2/359) hongsemenghuan 2014-04-22 2014-04-22 14:10:13 by hongsemenghuan
[Gaussian] [已完结]gaussian求助 计算后出现新的键以及生成FCHK文件后出现新的键 (3/641) ririgay 2014-04-22 2014-04-22 12:38:43 by youyno
[Gaussian] [已完结]什么是电子结构？ (4/3292) haoguoyu 2014-04-21 2014-04-22 11:08:34 by sobereva
[Gaussian] [已完结]如何用计算化学手段或参数判定多个芳香环体系的离域强弱及吸收光谱 (7/1685) xiaoma541 2014-04-18 2014-04-22 10:24:55 by xiaoma541
[Gaussian] [已完结]高斯算拉曼优化过程中直接死掉 (6/1021) xrmc 2014-04-21 2014-04-22 09:34:51 by 枪下游魂
[Gaussian] [已完结]溶剂中荧光计算中的几个问题 (2/479) fyzhuhui 2014-04-21 2014-04-22 07:47:41 by 枪下游魂
[Gaussian] [已完结][关贴]CCSD单点计算，跑了3,4天了还没结束正常吗？ (5/953) hongsemenghuan 2014-04-18 2014-04-21 23:20:30 by lhjms
[Gaussian] [已完结]构型优化应该选对称性高还是低 (0/210) cczjkd 2014-04-21 2014-04-21 21:01:00 by cczjkd
[ADF/Dal ] [已完结][关贴]ADF能计算电子密度吗？ (0/281) shasha87 2014-04-21 2014-04-21 16:44:29 by shasha87
[Gaussian] [已完结]如何计算苯环上电子云密度 (4/4136) silicon 2014-04-20 2014-04-21 14:57:36 by silicon
[Gaussian] [已完结]电荷和自旋多重度的设置 (7/3335) 小罗008 2014-04-18 2014-04-21 11:28:49 by 小罗008
[量化图形 ] [已完结]Mercury 使用求助 (7/1839) ivylxjlove 2014-04-19 2014-04-21 10:26:30 by ivylxjlove
[Gaussian] [已完结][关贴]计算盐类化合物中阳离子对化合物稳定的影响 (1/381) b071130103 2014-04-21 2014-04-21 09:52:52 by youyno
[Gaussian] [已完结]restart应用总失败 (1/403) C_X_L 2014-04-20 2014-04-21 09:29:29 by 枪下游魂
[Gaussian] [已完结]高斯计算有效磁矩 (0/480) 422592236 2014-04-19 2014-04-21 09:00:21 by 422592236
[量化新手 ] [已完结][关贴]请问哪个软件既能够考虑相对论效应，又能计算大分子体系（固体）的核电荷密度？ (0/212) shasha87 2014-04-19 2014-04-21 08:59:13 by shasha87
[量化新手 ] [已完结]Gaussian中分子的描述有哪些，很常见的化合物描述前是否要进行结构优化呢？ (8/2479) lihongru 2011-09-15 2014-04-21 06:19:29 by missducksong
[量化图形 ] [已完结]P4vasp画出来的能带图的路径是什么 (1/2189) darkviolet 2013-07-29 2014-04-20 20:29:41 by mywai520
[量化新手 ] [已完结]含铁分子优化收敛失败解决方法，谢谢 (2/383) 小四黑906 2014-04-20 2014-04-20 19:32:56 by 小四黑906
[Gaussian] [已完结]相互作用力能否用高斯计算证明 (6/2112) 记忆微笑 2012-08-21 2014-04-20 19:31:26 by missducksong
[Gaussian] [已完结]高斯09计算，不分层时能正常计算。分层时提交出现错误 (3/1043) qiaodan1029 2013-05-14 2014-04-20 10:32:44 by castorsunqq
[量化新手 ] [已完结]使用CCSD(T)/aug-cc-pVTZ计算分子单电能在502出问题。问什么会在502出问题？怎么办？ (0/871) 每天学一点 2014-04-19 2014-04-19 19:39:50 by 每天学一点
[Gaussian] [已完结]**** Warning!!: The largest alpha MO coefficient is 0.15257626D+02 是哪里有问题 (5/2583) xiemeng101 2014-03-07 2014-04-19 12:29:12 by yokan
[NBO/AIM] [已完结]NBO输出结果中，到Rydberg轨道的电荷转移，用不用分析？ (2/608) 小窗夜梦 2014-04-18 2014-04-19 10:31:43 by 小窗夜梦
[量化新手 ] [已完结]高斯计算求助！！！ (2/974) 亮剑随风 2014-04-19 2014-04-19 10:06:17 by 亮剑随风
[Gaussian] [已完结][关贴]chmod –R 770 g09 (1/867) 邵将洋 2014-04-18 2014-04-19 09:47:11 by Illusionist
[其他] [已完结]势能面拟合& Dirac 自选轨道耦合计算 (0/324) luqing6879 2014-04-19 2014-04-19 01:19:45 by luqing6879
[Gaussian] [已完结]IRC出现比过渡态能量还高的点 (0/754) shaonan 2014-04-18 2014-04-18 17:49:02 by 1989shaonan
[Gamess/ ] [已完结]单个输入选项超过80 characters (0/249) wangjiang12 2014-04-18 2014-04-18 16:15:26 by wangjiang12
[Gaussian] [已完结]Gaussian IRC计算是否正常结束？ (6/2250) TheMatrix 2012-09-22 2014-04-18 14:27:27 by yangys108
[Gaussian] [已完结]高斯优化查看结构，发现H-O键消失，但是H原子还在？    ( 1 2 3 4 ) (31/3859) aixiaok110 2013-04-18 2014-04-18 14:13:45 by 怡飘的云彩
[HyperCh ] [已完结]怎样把MS中的结构导入到hyperchem (2/841) linbin1990 2014-04-18 2014-04-18 10:57:30 by linbin1990
[Turbomo ] [已完结]在turbomole中，用cc2方法优化激发态怎么设置？ 感谢大神前来帮助！！ (0/833) eva_dan 2014-04-18 2014-04-18 10:20:42 by eva_dan
[Gamess/ ] [已完结]新手求助两个问题 (3/1059) 最后的张起灵 2014-04-17 2014-04-18 09:25:36 by 最后的张起灵
[Gaussian] [已完结]过渡金属配合物与烯烃的配位 (0/667) lmingshu 2014-04-17 2014-04-17 21:22:27 by lmingshu
[其他] [已完结]代表什么？ (0/211) baomamotuo 2014-04-17 2014-04-17 19:35:35 by baomamotuo
[量化新手 ] [已完结]常见简单分子的能级数据 (0/559) warship052 2014-04-17 2014-04-17 18:27:39 by warship052
[Gaussian] [已完结][关贴]重复文献中高斯计算的体系能量差很多怎么回事呢？ (1/416) 哈哈宝 2014-04-17 2014-04-17 17:13:45 by 哈哈宝
[Gamess/ ] [已完结]优化总是不成功，求指导 (0/546) wangjiang12 2014-04-17 2014-04-17 16:53:44 by wangjiang12
[Gaussian] [已完结]分子筛内质子转移能垒可能近乎于0吗？求相关文献 (0/236) notany 2014-04-17 2014-04-17 16:41:12 by notany
[Gaussian] [已完结]有关吸收光谱模拟中遇到的点问题，不吝赐教！ (0/320) gouna 2014-04-17 2014-04-17 16:11:32 by gouna
[Gaussian] [已完结]可以帮忙排查一下高斯D01安装过程中出现的错误吗，不胜感激！    ( 1 2 ) (16/3090) nima0332 2014-03-25 2014-04-17 13:17:33 by xuzhj01
[Gaussian] [已完结]关于跑IRC结束的标志 (0/420) 404283110 2014-04-17 2014-04-17 09:10:36 by 404283110
[Gaussian] [已完结]求助 请问GView里面的Ring Fragment里面能不能添加自己的构型啊 (2/337) cczjkd 2014-04-14 2014-04-16 21:11:16 by cczjkd
[Molpro/ ] [已完结][关贴]基组外推保存变量的问题 (1/628) kent1022 2014-04-16 2014-04-16 14:21:06 by kent1022
[Gaussian] [已完结]求算HOMO和LUMO能级 (0/540) 斯文赫 2014-04-16 2014-04-16 12:55:48 by 斯文赫
[Gaussian] [已完结][关贴]急急急，求高手指教！ (6/832) tianyi2010 2014-04-15 2014-04-16 11:33:22 by 枪下游魂
[量化图形 ] [已完结]请帮忙计算一个烯烃的顺反结构式的最低能量。CF3-CH=CH-CF3 (0/742) randeqiang001 2014-04-16 2014-04-16 11:01:05 by randeqiang001
[Gaussian] [已完结][关贴]计算完结出错 (1/313) 赵文华110 2014-04-16 2014-04-16 10:08:14 by wangluqiao
[Gaussian] [已完结]新手，求教 (6/611) chanyu1990 2014-04-12 2014-04-16 10:02:15 by chanyu1990
[Gaussian] [已完结]请大牛解答一个概念性问题，表观活化能与绝对能垒，有实例分析 (9/3617) boylc789 2013-10-17 2014-04-16 07:05:15 by 雨·
[Gaussian] [已完结]关于文献中电荷的问题 (4/817) gao4595052 2014-04-14 2014-04-15 22:16:05 by 张鸿
[其他] [已完结]IOP 期刊杂志投稿 有模版吗 (0/330) 梦影无痕 2014-04-15 2014-04-15 20:52:37 by 梦影无痕
[Gaussian] [已完结]emsl下载定义 (1/213) zhongzhan11 2014-03-17 2014-04-15 19:37:40 by zhongzhan11
[Gaussian] [已完结]H原子能量计算 (0/1315) zhongzhan11 2014-04-15 2014-04-15 19:18:43 by zhongzhan11
[其他] [已完结][关贴]最近很热门的QSPR (2/558) zyy421221858 2014-04-13 2014-04-15 16:54:08 by zyy421221858
[量化新手 ] [已完结]求助 (0/158) baomamotuo 2014-04-15 2014-04-15 15:55:18 by baomamotuo
[Gaussian] [已完结]求大神，荧光计算。 (4/898) guo535388 2014-04-11 2014-04-15 12:51:25 by 千字文
[Gaussian] [已完结]高斯激发态构型优化，L202错误 (0/632) oyezzy 2014-04-15 2014-04-15 10:14:25 by oyezzy
[Gaussian] [已完结]电脑关机后重启，gaussian09如何继续之前没算完的工作？ (1/1634) 麦克_mike 2014-04-14 2014-04-15 08:19:29 by 枪下游魂
[Gaussian] [已完结]计算NICS值的问题 (1/2113) 小磊磊爱无机 2013-11-26 2014-04-15 07:55:19 by crystalzjy
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