24小时热门版块排行榜    

Znn3bq.jpeg
申请当版主 | 存档区 |应助排行|QC强帖排行 小木虫论坛-学术科研互动平台 » 计算模拟区 » 量子化学 订阅

管理团队 (金币库 106961 充值 )

主管区长：
月只蓝小红豆
主管版主：
zhou2009paramecium86

杰出贡献者

专家顾问：
beeflyjieweiggdh卡开发发dxcharlaryjpchou
荣誉版主：
lei0736zzgybwuli8aylayl08nono2009fegg7502zzy870720zuuv2010csfn御剑江湖yjcmwgkgmy1990ben_ladengcenwanglailjw4010
荣誉成员：
erylingjetheyo_123gkf高
12255102/123首页上一页100101102103104105下一页
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
回帖排序 发表排序 刷新页面  |  交流  |  求助  |  资源精华区 作者 最后发表
[热点] 材料博士申请 张城斐 2026-06-10 刚刚
[Gaussian] [已完结]scan扫描键长 (0/837) luyating2005 2012-04-17 2012-04-17 18:18:39 by luyating2005
[Gamess/ ] [已完结]高斯软件 (1/525) xihuanhuan 2012-03-08 2012-04-17 16:44:18 by 半截烟洋洋
[Gaussian] [已完结]乙醇脱水生成乙醚反应机理的量子化学研究 (0/2592) 绿谷之草 2012-04-17 2012-04-17 13:34:08 by 绿谷之草
[Gaussian] [已完结]计算出错 (1/308) chaowen1314 2012-04-16 2012-04-17 12:44:12 by 一起来化学
[Gaussian] [已完结]高斯紧急求助 (9/1112) 仰望黎明 2012-04-16 2012-04-17 10:54:41 by beefly
[ADF/Dal ] [已完结]求助C60的生成坐标 (2/940) mmmy007 2012-04-16 2012-04-16 23:43:05 by ldzh0531
[Gaussian] [已完结]G09 TDDFT 激发态分析 (4/1011) baoa9992 2012-04-12 2012-04-16 18:55:17 by baoa9992
[Gaussian] [已完结]输入文件在g09出现2070错误，而在g03下顺利计算完成，不知道为啥 (0/405) artical 2012-04-16 2012-04-16 18:06:55 by artical
[Gaussian] [已完结]请问如何在Gaussian输出文件中看振动的简正模式 (2/373) 549536348 2012-04-16 2012-04-16 15:17:57 by 549536348
[Gaussian] [已完结]加入geom=connectivity语句出错，为什么？ (7/2212) 贵在坚持 2012-04-14 2012-04-16 13:25:55 by 贵在坚持
[Gaussian] [已完结]高斯计算断键问题 (0/903) jarry@zyy 2012-04-16 2012-04-16 10:48:14 by jarry@zyy
[Molpro/ ] [已完结]MOLPRO (5/1377) mawenfeng415 2012-04-13 2012-04-16 08:51:34 by mawenfeng415
[Gaussian] [已完结]如何在高斯频率计算的输出文件中得到的g张量 (0/279) 华晓冉 2012-04-14 2012-04-16 08:23:21 by 华晓冉
[量化新手 ] [已完结]能否用量子化学方法计算XPS的结合能？ (0/414) mengxiangxi 2012-04-14 2012-04-16 06:47:29 by mengxiangxi
[ADF/Dal ] [已完结]求助ADF问题 (0/309) liping888 2012-04-15 2012-04-16 06:43:39 by liping888
[Gaussian] [已完结]EF方法寻找过渡态 (0/224) ldzh0531 2012-04-15 2012-04-16 06:25:50 by ldzh0531
[Gaussian] [已完结]溶剂效应 求助 (0/216) hjg9 2012-04-15 2012-04-16 06:25:13 by hjg9
[Gaussian] [已完结]对稳定性分析Stable的疑问 (0/478) liyincumt 2012-04-16 2012-04-16 06:24:51 by liyincumt
[Gaussian] [已完结]急求 电离能计算 (2/925) 我本随风 2012-04-14 2012-04-15 22:12:14 by 我本随风
[Gaussian] [已完结]固定体系中的部分原子优化 (2/522) dreamyeye 2012-04-14 2012-04-15 15:24:11 by chaowen1314
[Gaussian] [已完结]Z坐标构建 (5/504) t13340033021 2012-04-14 2012-04-15 09:32:06 by lixiaocat
[量化新手 ] [已完结]β-HMX晶体的结构 (1/308) ken2000e 2012-04-14 2012-04-15 01:54:33 by gongxd325
[Gaussian] [已完结]求助环糊精包合小分子的构象（从环糊精的哪个面进去问题）， DFT计算判断 (3/1130) zyhman 2012-04-14 2012-04-14 20:27:58 by gongxd325
[量化新手 ] [已完结]求助 (0/200) 愣里格愣 2012-04-14 2012-04-14 19:40:02 by 愣里格愣
[Gaussian] [已完结]计算光谱出错 (4/449) 549536348 2012-04-13 2012-04-14 19:32:21 by 549536348
[Gaussian] [已完结]求问多分子体系反应焓如何计算 (1/393) LinaInverse 2012-04-07 2012-04-14 19:14:03 by lixiaocat
[Gaussian] [已完结][关贴]优化好的过渡态，再加溶剂化出错了 大虾们帮帮忙啊~ (3/977) ghyyhl 2012-04-14 2012-04-14 19:06:32 by ghyyhl
[Gaussian] [已完结]opt=restart，结果提示轨道不对，求解 (6/1737) 黑狼鸟 2012-04-14 2012-04-14 18:55:16 by hakuna
[Gaussian] [已完结]收敛失败 (2/869) alexander8108 2012-04-14 2012-04-14 17:05:11 by ldzh0531
[HyperCh ] [已完结]Hyperchem以及实验计算单个分子所占的表面积Surface area的单位 (1/744) xjrf1314 2012-03-12 2012-04-14 15:38:32 by janet466158
[Gaussian] [已完结]formchk命令的使用 .chk文件转化成.fchk文件    ( 1 2 ) (14/6255) daniell251 2012-04-12 2012-04-14 12:21:05 by daniell251
[量化新手 ] [已完结]电子转移与电负性、亲电性的关系 (2/1792) nnwang 2012-03-29 2012-04-14 11:22:44 by 木棉花vc
[NBO/AIM] [已完结]生成热（HF）结果与其中氢键作用力等分析结果相反，求解。 (1/613) 可米kemi 2012-03-06 2012-04-14 10:38:28 by showcat
[其他] [已完结]polyrate9.7怎样调节能使速率变大 (2/758) lixiaocat 2012-03-29 2012-04-14 09:55:17 by lixiaocat
[Gaussian] [已完结]关于自旋多重度的疑问 (2/632) liyincumt 2012-04-13 2012-04-13 21:01:20 by 飘逸110
[Gaussian] [已完结]高斯机组gaussian机组选择问题 (4/1471) damihu2011 2012-04-11 2012-04-13 18:18:48 by damihu2011
[Gaussian] [已完结]为什么优化后的羧基上的氧原子是虚的双键？ (3/678) 119243775 2012-04-12 2012-04-13 17:21:29 by 119243775
[Gaussian] [已完结]Gaussian 计算拉曼光谱最后时刻出错    ( 1 2 ) (14/2172) 549536348 2012-04-09 2012-04-13 17:12:59 by 549536348
[NBO/AIM] [已完结]NBO 离子键 共价键 (1/699) beipiao616 2012-04-13 2012-04-13 15:51:03 by linzhongaiguo
[量化新手 ] [已完结]请问电子自旋能量怎么计算 (0/524) 华晓冉 2012-04-13 2012-04-13 09:43:36 by 华晓冉
[Gaussian] [已完结]Gausian09 中的A.01和A.02版本 (2/593) huixiaokang 2012-04-12 2012-04-13 09:06:56 by material8563
[Gaussian] [已完结]各位大侠，请问下我在linux计算，结果老是出现下面的问题，请问怎么办呀。    ( 1 2 3 ) (评阅+30) (23/2302) djl2008d 2012-04-09 2012-04-12 23:01:57 by djl2008d
[其他] [已完结][关贴]AMD Athlon(tm) II X2 B24 Processor的电脑是不是只能安装AMD版的linux (2/1014) woxiangfei 2012-04-12 2012-04-12 22:59:08 by woxiangfei
[量化新手 ] [已完结]量子化学 计算 强度比值 (1/365) chinasd.sl 2012-03-21 2012-04-12 22:54:50 by 我的小名
[Gaussian] [已完结]CH4 分子轨道算不对 (5/2286) nnipp 2012-04-11 2012-04-12 22:47:32 by nnipp
[Gaussian] [已完结]单-三双发射 (1/256) liuy062 2012-04-11 2012-04-12 21:36:27 by 醒目苹果倪1707
[Gaussian] [已完结]Gaussian计算时不能保存输出文件 (2/2205) lionlian 2012-04-10 2012-04-12 21:13:53 by 未来海岸
[HyperCh ] [已完结]怎样计算两个多肽的HOMO值和LUMO值以及分子中各原子的电荷分布 ？？？ (0/975) benbengou2689 2012-04-12 2012-04-12 19:38:59 by benbengou2689
[Gaussian] [已完结]Singlet计算时 Error in internal coordinate system (3/1626) lout9208 2012-04-12 2012-04-12 18:42:20 by 冬天里的骄阳
[Gaussian] [已完结]用Gaussian计算三甲基铝热力学参数 (0/375) kkknight 2012-04-12 2012-04-12 17:49:34 by kkknight
[Gaussian] [已完结]请教一个关于甲基上面的虚频的问题 (0/464) 醒目苹果倪1707 2012-04-12 2012-04-12 17:27:27 by 醒目苹果倪1707
[其他] [已完结]求助价键理论相关英文文献 (0/261) tjuljf 2012-04-12 2012-04-12 15:56:53 by tjuljf
[Gaussian] [已完结]关于激发态结构的优化。 (2/686) hongjianga 2012-04-11 2012-04-12 15:32:35 by hongjianga
[Gamess/ ] [已完结]Gamess 双电子积分出错 (0/693) zhongrl898 2012-04-12 2012-04-12 15:05:00 by zhongrl898
[Gaussian] [已完结]XXXX command not found (4/727) leospindrift 2012-04-09 2012-04-12 10:58:56 by 我的小名
[Gaussian] [已完结]高斯计算L301错误 (2/2569) zhaolei1696 2012-04-09 2012-04-12 10:44:26 by 我的小名
[HyperCh ] [已完结]QMMM NEB Calculation (0/789) wangcui2011 2012-04-12 2012-04-12 09:33:24 by wangcui2011
[量化图形 ] [已完结]请推荐一个专门画晶体结构图的软件，比较容易上手的。 (8/3532) majun04 2012-04-09 2012-04-12 08:29:37 by daniell251
[NBO/AIM] [已完结]NBO二阶稳定化能的问题 (1/547) 461018249 2012-03-08 2012-04-11 20:05:45 by 903566945
[其他] [已完结]烯丙基稳定性 (6/1190) av0114 2012-04-09 2012-04-11 17:56:27 by av0114
[其他] [已完结]如何从量子化学的角度来分析造成不同体系π-π 作用强弱的原因 (0/316) lmyiop 2012-04-11 2012-04-11 15:02:55 by lmyiop
[Gaussian] [已完结]GaussView5.0S Save 时出错 (1/291) wangmanno1 2012-04-11 2012-04-11 14:06:41 by sculhf
[其他] [已完结]求助怎么根据XRD数据来分析晶型。。。用什么软件可以分析出来Space Group ~ (0/1154) 浮生若梦之梨 2012-04-11 2012-04-11 13:34:17 by 浮生若梦之梨
[Gaussian] [已完结]对于只含C H O的化合物基组选择问题    ( 1 2 ) (12/1467) 119243775 2012-04-10 2012-04-11 11:55:21 by 119243775
[ChemOff ] [已完结]如何计算有机物的酸性 (3/965) 木_木 2012-04-10 2012-04-11 11:17:44 by ggdh
[Gaussian] [已完结]优化后怎样继续算polar (3/958) katezhou 2012-04-10 2012-04-11 10:58:10 by lihb734
[Gaussian] [已完结]chk出错 (7/1046) wangmanno1 2012-04-10 2012-04-11 09:38:07 by Captain-Jack
[Gaussian] [已完结]我想知道SMD是用来干嘛的？ (6/2421) Captain-Jack 2012-04-09 2012-04-11 08:51:20 by wqltting
[其他] [已完结][关贴]【求助】关于杨伟涛的Density-Functional Theory of Atoms and Molecules    ( 1 2 ) (评阅-5) (13/3373) chinagoodnes 2012-04-10 2012-04-10 23:27:31 by chinagoodnes
[Molpro/ ] [已完结]molpro试做旋轨耦合,怎么在输出中找omega及其对应的能量 (5/3268) chj787 2012-02-29 2012-04-10 16:13:24 by lipeiling
[Gaussian] [已完结]高斯寻找过渡态，distance matrix出错，请高手帮我看看 (3/1723) 女巫的小木屋 2012-04-10 2012-04-10 14:48:10 by 女巫的小木屋
[Gaussian] [已完结]求助CCDC数据库化合物信息 (0/220) 119243775 2012-04-10 2012-04-10 12:45:17 by 119243775
[Gaussian] [已完结]gaussoan计算初始出错 (5/791) 119243775 2012-04-09 2012-04-10 12:39:22 by 119243775
[Gaussian] [已完结]CH4优化终止 (4/530) yaoqian0503 2012-04-06 2012-04-10 11:01:43 by yaoqian0503
[Gaussian] [已完结]金团簇—双硫醇体系计算经验 (5/1058) 未来海岸 2012-04-08 2012-04-10 09:57:19 by 未来海岸
[量化图形 ] [已完结]【公式拟合问题】如何拟合下面这样的一个公式，多谢大牛。 (6/2425) bookup 2011-07-26 2012-04-09 20:34:42 by bookup
[Gaussian] [已完结]修改环境变量 (1/455) leospindrift 2012-04-09 2012-04-09 11:04:05 by abbott
[Gaussian] [已完结]怎样查该有机物质的晶体结构数据？求大侠指路~ (1/348) 119243775 2012-04-09 2012-04-09 10:19:08 by yalefield
[量化新手 ] [已完结]关于化合物超极化率的计算方法 (6/2285) ttwood 2012-03-28 2012-04-09 10:05:08 by ttwood
[Gaussian] [已完结]分层计算和公式E oniom= E high(model) +E low(real)-E low(model)之间关系的疑问 (4/1508) 可米kemi 2012-04-07 2012-04-09 08:32:45 by 不喜欢豆芽
[ADF/Dal ] [已完结]ADF安装出错 (6/1262) 不喜欢豆芽 2011-11-29 2012-04-09 05:32:01 by 不喜欢豆芽
[Gaussian] [已完结]计算频率出错。。。请各位大侠帮忙 (2/323) 549536348 2012-04-08 2012-04-08 21:17:44 by 549536348
[Gaussian] [已完结]请高手指点 Error termination in NtrErr错误原因 (4/1547) Lau_Yuen 2012-04-07 2012-04-08 21:15:41 by Lau_Yuen
[NBO/AIM] [已完结]AIM出错 (2/389) chaowen1314 2012-04-07 2012-04-08 17:29:35 by petal落
[Gaussian] [已完结]开壳层Wiberg键级计算问题 (4/1245) 雨萍 2012-04-07 2012-04-08 15:46:25 by 雨萍
[Gaussian] [已完结]有关溶剂模型的计算问题 (0/331) Captain-Jack 2012-04-08 2012-04-08 14:48:11 by Captain-Jack
[Gaussian] [已完结]能量计算 (1/458) tuzi198711 2012-04-08 2012-04-08 13:40:46 by ldzh0531
[Gaussian] [已完结]6-31G基组添加极化和弥散函数    ( 1 2 ) (14/4159) lion0528 2012-03-26 2012-04-08 12:47:01 by 亍寞
[Linux应 ] [已完结]哎，累死累活的在linux中把高斯装好了，怎么运行时L1002错误呀，请问这是怎么回事呀！ (4/1989) woxiangfei 2012-04-06 2012-04-08 11:53:42 by woxiangfei
[Gaussian] [已完结]Molecular orbitals and Mulliken-type population analyses of HOMOs and LUMOs (0/385) swollow321 2012-04-08 2012-04-08 11:39:59 by swollow321
[Gaussian] [已完结]算出的结合能太大 (0/303) wynli 2012-04-08 2012-04-08 10:40:21 by wynli
[量化新手 ] [已完结]偶极矩大小与分子稳定性 (2/4028) vsl74 2012-03-26 2012-04-07 19:21:30 by 苷键
[Gaussian] [已完结]IRC计算方向的问题    ( 1 2 ) (12/2372) ldzh0531 2012-04-05 2012-04-07 12:47:55 by lixiaocat
[其他] [已完结]如何分析水分子从液态到气态的能级变化？ (1/971) iwangchunyu 2012-03-21 2012-04-07 12:47:00 by iwangchunyu
[Gaussian] [已完结]请问LSDA和B3PW91的区别 (0/388) Captain-Jack 2012-04-06 2012-04-07 10:39:48 by Captain-Jack
[量化图形 ] [已完结][关贴]求gOpenMol Version: 2.32版本 (0/724) jingetiema61 2012-04-07 2012-04-07 01:49:31 by jingetiema61
[其他] [已完结]塑性变形模拟求助 (1/253) liuhaoshu11 2012-04-06 2012-04-06 21:19:59 by liuhaoshu11
[Gaussian] [已完结]可逆变化与out文件中吉布斯自由能的问题 (7/1335) ldzh0531 2012-03-31 2012-04-06 19:27:17 by ldzh0531
[Gaussian] [已完结]修改环境变量问题 (3/2065) leospindrift 2012-04-05 2012-04-06 17:27:49 by ohnesie
12255102/123首页上一页100101102103104105下一页
相关版块跳转
查看