24小时热门版块排行榜    

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 106968 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
585520/59首页上一页181920212223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] 科研求助 我吃一只鱼 2026-09-12 刚刚
[Gaussian] 【求助】高斯里Raman位移计算是针对某个激发波长的吗 (0/289) littlemei 2009-09-23 2009-09-23 19:47:13 by littlemei
[Gaussian] 【求助】怎么用高斯来优化和计算硝酸钠的模型~~~ (6/485) yanwuyu123 2009-09-20 2009-09-23 18:40:33 by yanwuyu123
[Gaussian] 【求助】激发态的问题 (2/454) caohuiming 2009-09-23 2009-09-23 17:35:41 by caohuiming
【求助】求助配合物计算【Gaussian】 (评阅+1) (2/217) liuyanzhu_79 2009-09-22 2009-09-23 17:12:52 by liuyanzhu_79
[其他] 【求助】Si与Si之间的范得瓦相互作用 (7/587) weizhiyong 2009-09-20 2009-09-23 14:54:34 by ggdh
[Gaussian] 【求助】高斯计算精度 (5/927) chemyliu 2009-09-23 2009-09-23 13:25:25 by yjcmwgk
[量化新手 ] 【求助】【求助】求助关于量子化学计算的知识？？ (评阅+1) (2/276) liyi616168 2009-09-22 2009-09-23 13:15:09 by liyi616168
[Gaussian] 【求助】模拟氢键的计算水平 (3/866) littlemei 2009-09-23 2009-09-23 12:17:39 by jyzhao1981
[Gaussian] 【求助】优化问题 (9/1452) 1983liuhb 2009-09-18 2009-09-23 11:09:55 by 半支烟5591
[HyperCh ] 【求助】求求帮助hyperchem (3/490) liwangchan 2009-09-10 2009-09-23 11:05:32 by 半支烟5591
[Gaussian] 【求助】向高手询问团簇优化的问题 (5/605) zhfyg 2009-09-22 2009-09-23 10:42:54 by 冬天里的骄阳
[Gaussian] [关贴]【求助】求文献 (评阅-2) (1/111) onion007 2009-09-23 2009-09-23 09:05:12 by S07111072
[Gaussian] 【求助】高斯优化的怪异结果 (4/439) cj4566 2009-09-22 2009-09-23 07:41:23 by ZDBWHZ
[其他] 【求助】寻复旦周鸣飞教授学生    ( 1 2 ) (15/1141) csfn 2009-09-04 2009-09-22 20:31:55 by csfn
[Gaussian] 【求助】关于溶剂化问题 (0/258) 1983liuhb 2009-09-22 2009-09-22 17:56:54 by 1983liuhb
[其他] [关贴]【求助】哪位提供一下分子模拟论坛的邀请码，谢谢 (评阅+1) (4/631) huangyc 2009-09-22 2009-09-22 16:22:57 by zhaooming
[Gaussian] 【求助】请教这是怎么一回事Density matrix is not changing but DIIS error (5/1849) fish2282 2009-09-17 2009-09-22 15:12:47 by yflchx
[Gaussian] 怎么设计团簇初始构型？ (8/1474) xalixp 2008-10-16 2009-09-22 10:28:02 by zhangfan2192
[Gaussian] 【求助】请高人指点啊 (评阅-2) (2/438) 子橙 2009-09-21 2009-09-22 09:42:41 by 子橙
[其他] 【求助】拉曼光谱谱峰对照表 (0/640) wxcl8826 2009-09-22 2009-09-22 09:17:41 by wxcl8826
[Gaussian] 【求助】请教一个过渡态问题 (3/869) cici1916 2009-09-19 2009-09-22 07:48:44 by easy000
[Gaussian] 【求助】请各位高手专家看看我这个算是收敛么？    ( 1 2 ) (14/984) zhaooming 2009-09-10 2009-09-22 03:28:53 by qianshan
[SAPT/AO ] 【求助】SWizard-software做图的单位是什么 (1/243) lengyan2723 2009-09-21 2009-09-21 20:22:30 by sandf
[Gaussian] 【求助】实验值的问题 (1/186) zhaideming 2009-09-21 2009-09-21 12:07:54 by beefly
[量化图形 ] 【求助】帮我建个模型（DMF和四个钠） (2/361) yanwuyu123 2009-09-20 2009-09-21 11:34:01 by yjcmwgk
[Gaussian] 【求助】关于热力学数据的压强和温度设置 (4/549) 皓儿165 2009-06-19 2009-09-21 11:11:11 by caohuiming
[Gaussian] 【求助】分子电子学：分子同金电极的接触类型 (0/192) 胡伟 2009-09-21 2009-09-21 09:39:51 by 胡伟
[其他] 【分享】很好的论坛 (2/465) lyfxie8607 2009-09-16 2009-09-21 00:42:30 by lyfxie8607
[Gaussian] 【求助】计算基团间相互作用能 (9/1097) zrcrong 2009-09-19 2009-09-20 21:33:35 by yjcmwgk
[Gaussian] 【讨论】电子跃迁类型判断！ (评阅+1) (2/618) 虚谦 2009-09-18 2009-09-20 21:12:10 by 虚谦
[Gamess/ ] 【求助】怎样在windows中运行PC-GMESS ？（已解决） (7/752) hjlyyc 2009-09-16 2009-09-20 17:21:08 by hjlyyc
[Gaussian] 【求助】破除gaussian03 四个cpu的限制 (7/1244) liujl 2009-09-18 2009-09-20 15:33:04 by ferlich
[Gaussian] 【求助】【求助】gaussian中多个原子需要用sphereonh关键词怎么指定 (0/158) ppshanshanqiu 2009-09-20 2009-09-20 14:27:52 by ppshanshanqiu
[Gaussian] 【讨论】看到那个过渡态算法的帖子，感觉很高兴的说 (评阅+1) (1/497) coolrainbow 2009-09-20 2009-09-20 12:47:02 by ZJboy
[其他] 【分享】一个很好的分子模拟论坛 (6/764) cj4566 2009-09-18 2009-09-20 11:35:01 by guowei7980
[Gaussian] 【求助】Gaussian中TDDFT/CIS优化第一激发三重态的几何 (5/989) lihb734 2009-09-08 2009-09-20 08:57:14 by 虚谦
[Gaussian] 【求助】gaussian计算中如何将1，3-偶极体现出来呢 (0/246) sym1979 2009-07-06 2009-09-19 20:22:53 by sym1979
[Gaussian] 【求助】gaussian输出中的一些疑问 (1/254) hxy366 2009-07-09 2009-09-19 20:19:04 by ganlh
[Gaussian] 【求助】用Molden显示轨道图形 (5/888) majun04 2009-02-11 2009-09-19 18:40:53 by ZJboy
[量化图形 ] 【求助】不用gv等软件画CO2的HOMO    ( 1 2 ) (10/995) powerful77 2009-09-15 2009-09-19 10:49:03 by powerful77
[NBO/AIM] 【求助】 NBO使用教程，详细点的！ (6/1258) tsqlin 2008-11-21 2009-09-19 09:55:52 by caohuiming
[ADF/Dal ] 【求助】ADF运行问题 (评阅+1) (4/912) ZJboy 2009-02-13 2009-09-19 08:08:19 by yxl7016
[其他] 【求助】求namd1.5版本的下载 (1/405) javacfish 2009-07-14 2009-09-18 21:32:36 by bay__gulf
[ChemOff ] 【求助】How can I calculate the length of one molecules with chemoffice (1/336) andychan 2009-07-16 2009-09-18 20:58:31 by ganlh
[其他] [关贴]【求助】请问如何用materials studio画TS-1分子筛催化剂结构模型 (0/608) jiaojingru 2009-07-16 2009-09-18 20:38:21 by jiaojingru
[其他] 【求助】ligplot 求助 (4/434) liugenyan 2009-07-07 2009-09-18 20:38:11 by liugenyan
[Gaussian] [关贴]【求助】请问，Gaussview中的键长单位是什么？ (1/1210) cici1916 2009-09-18 2009-09-18 16:14:47 by cici1916
[其他] 【求助】分子模拟论坛邀请码 (1/418) 香奈儿3182 2009-09-18 2009-09-18 15:26:23 by bay__gulf
[Gaussian] 【求助】高斯模拟的几个问题 (2/596) priest2518 2009-09-17 2009-09-18 10:15:16 by zxyan
[Gaussian] 【资源】固定模型中的部分原子的方法 (4/613) 紫色雅典娜 2009-09-17 2009-09-18 08:56:50 by zlding
[Gaussian] 【求助】用CIS优化第一激发态总是算到这就停止了 (1/391) nxf_2008 2009-09-17 2009-09-17 21:33:59 by psfan
[Gaussian] 【求助】运行Gaussian09时总报段错误 (2/285) hjlyyc 2009-09-16 2009-09-17 21:32:49 by psfan
[Gaussian] 【求助】gaussian 中oniom如何设置 (4/781) zhaoyuling 2009-09-16 2009-09-17 19:40:53 by ferlich
[HyperCh ] 【求助】计算分子NMR的软件 (6/1076) wengqh 2009-08-12 2009-09-17 17:52:23 by yytsnake
[Gaussian] 【求助】Gaussian中的同位素问题 (4/571) xixi1007 2009-09-16 2009-09-17 15:38:03 by xixi1007
[Gaussian] 【求助】在gaussian优化中出现 Internal input file was deleted!是什么原因？ (3/1301) zz422 2009-08-27 2009-09-17 15:28:41 by zz422
[其他] 【求助】CPMD算速度自相关函数 (1/169) QQQ9589 2009-09-17 2009-09-17 14:20:46 by QQQ9589
[其他] 【求助】各位老师，怎么建立力场？有没有建立力场方面的资料呢？ (0/227) ccccc11111 2009-09-17 2009-09-17 10:55:42 by chy5603293
[Gaussian] 【求助】有人安装Gaussian09了吗？ (6/947) hjlyyc 2009-09-16 2009-09-17 10:38:06 by quantum999
[Gaussian] 【求助】请问如何将linux文件下的chk文件转化成fchk文件 (2/227) onion007 2009-09-17 2009-09-17 09:40:03 by onion007
[Gaussian] 【求助】QCISD计算能量要看哪个？ (1/233) loovfnd 2009-09-15 2009-09-17 09:36:49 by liqx
[Gaussian] 【求助】环己烯分子大小 (3/742) shh123788 2009-09-07 2009-09-17 08:10:13 by ganlh
[其他] 【求助】哪位大侠难不能给个分子模拟论坛的邀请啊 (1/305) wfeigo 2009-09-16 2009-09-16 21:05:11 by chenzhao6239
[Gaussian] 【求助】情急求助遗传算法搭建团簇初始结构 (1/349) nyyuan 2009-09-03 2009-09-16 20:26:52 by ganlh
[Gaussian] 【讨论】如何固定体系的坐标系？    ( 1 2 ) (评阅+1) (15/1006) 虚谦 2009-09-07 2009-09-16 20:23:50 by 虚谦
[Gaussian] 【求助】请教Gaussian计算频率问题 (1/412) xixi1007 2009-09-08 2009-09-16 20:15:23 by ganlh
[Gaussian] 【求助】溶剂模型遇到问题，请大家帮忙 (1/451) YYTDD1124 2009-09-16 2009-09-16 17:24:45 by dummy1
[其他] [关贴]【求助】请教高手解释 (1/169) 七龙珠 2009-09-16 2009-09-16 15:06:02 by yjcmwgk
[Gaussian] 【求助】计算频率老是死掉    ( 1 2 ) (18/1783) liuqiancheng 2009-09-10 2009-09-16 11:44:24 by yjcmwgk
[ADF/Dal ] 【求助】linux下Gd-Fe配合物磁性计算输入文件错误 (2/605) yyyttp 2009-08-28 2009-09-16 09:49:40 by lsc84
[ADF/Dal ] [讨论]ADF交流 (评阅+1) (7/684) yzcluster 2009-02-13 2009-09-16 09:34:15 by lsc84
【求助】请教高斯计算中能量校正的问题 (评阅+1) (2/835) achuner 2009-09-14 2009-09-16 08:03:02 by achuner
[Gamess/ ] 【求助】Wingamess运行错误 (0/166) weixp2008 2009-09-13 2009-09-15 22:45:04 by weixp2008
[Gaussian] 【求助】PED (2/374) mengsk 2009-09-14 2009-09-15 19:34:40 by mengsk
[Gaussian] 【分享】Gaussian计算中分子总能量各项的意义 (19/3123) miaoskypop 2009-03-05 2009-09-15 14:21:02 by yjcmwgk
[Gaussian] 【求助】我在csh下安装了gaussian03，如何在bash下运行 (4/531) 吴大为 2009-09-14 2009-09-15 12:53:27 by 吴大为
[Gaussian] 【求助】【求助】：基组的选择和使用 (2/586) 忘尘天空 2009-09-14 2009-09-15 09:23:02 by 3867826
[Gaussian] 【求助】CBS-QB3错误 (8/1425) 布丁3835 2009-09-08 2009-09-15 08:39:40 by bluesky8588
[其他] 【求助】请大家帮我分析一下，我对以后的研究方向该做怎样的选择 (5/474) liuronglin 2009-09-12 2009-09-14 20:55:46 by hooge
[Gaussian] 【求助】关于光学吸收 16 (2/205) zhaohuxian 2009-09-14 2009-09-14 18:18:21 by yzcluster
[其他] 【求助】氢键 (2/166) jerryking 2009-09-14 2009-09-14 17:36:33 by jerryking
[其他] 【求助】哪位能介绍国内和国外做分子模拟比较牛的课题组？ (4/635) youzics 2009-09-14 2009-09-14 12:11:23 by bay__gulf
[Gaussian] 【求助】σ∗(X—H)电子密度计算 5 (1/279) zzhenry 2009-09-13 2009-09-14 11:35:25 by zzhenry
[Gaussian] 【求助】高斯扫描势能曲线问题 48 (4/844) manyyesok 2009-09-13 2009-09-14 10:13:08 by manyyesok
[Gaussian] 【求助】怎样可以得到有机物的能级结构    ( 1 2 ) (12/882) liuqiancheng 2009-09-12 2009-09-14 09:52:58 by yjcmwgk
[Gaussian] 【求助】CO最终氧化 (1/153) baggiohaifeng 2009-09-14 2009-09-14 09:39:08 by erylingjet
【求助】关于 过渡金属 选取基组问题    ( 1 2 ) (10/1184) zhouzhongjunzzj 2009-07-25 2009-09-13 14:01:29 by 天空空
[Gaussian] 【求助】频率计算 (2/683) zhangwc5020 2009-09-12 2009-09-13 11:01:16 by zxyan
[Gaussian] 【求助】弥散基组计算单点能一定要加SCF=tight吗? (1/495) tiechong 2009-09-13 2009-09-13 09:51:49 by loovfnd
[Gaussian] 【求助】高斯计算极化率出错，求解决办法 (1/263) loovfnd 2009-09-12 2009-09-12 16:47:15 by yjcmwgk
[其他] 【分享】JCC傲慢地宣示免费提供CHARMM相关论文 (评阅+2) (8/1331) yalefield 2009-09-10 2009-09-12 07:46:31 by clwg
[Gaussian] 【求助】CBS方法计算出错急求助！！！ (1/373) bluesky8588 2009-09-11 2009-09-11 21:38:32 by bluesky8588
[Gaussian] 【求助】关于低垒氢键（LBHB） (2/236) snowliu2007 2009-09-11 2009-09-11 19:46:27 by snowliu2007
[Gaussian] 【讨论】采用混合基组是否要考虑基组对等原则？ (2/456) psfan 2009-09-11 2009-09-11 15:50:07 by ganlh
[Gaussian] 【讨论】numerically or analytic approximation (1/123) kylin78 2009-09-11 2009-09-11 15:11:01 by lihb734
[Gaussian] 【求助】分子轨道成分分析 (2/368) sail921 2009-09-10 2009-09-11 14:44:21 by sail921
[其他] 【讨论】vmd 怎样生成动画或视频文件 (6/3094) tangjikede 2009-08-02 2009-09-11 14:14:41 by tangjikede
[其他] 【求助】VMD的movie maker (4/883) tangjikede 2009-08-17 2009-09-11 14:02:53 by tangjikede
[Gaussian] 【求助】Oniom若干问题求教 (1/254) vallen 2009-01-07 2009-09-11 11:19:46 by ferlich
[Gaussian] 【求助】gaussian中某一伸缩振动的最大振幅问题 (0/122) xixi1007 2009-09-11 2009-09-11 11:10:40 by xixi1007
585520/59首页上一页181920212223下一页
相关版块跳转
查看