24小时热门版块排行榜    

CyRhmU.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 106926 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
585524/59首页上一页222324252627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

存档说明

  • 提示：您目前浏览的是本版块存档区的帖子列表。点击这里进入本版块最新列表
    • 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] 2025冷门绝学什么时候出结果 zixuanyu 2025-12-06 刚刚
    [Gaussian] 【求助】从.chk文件继续计算 (6/296) zhaooming 2009-08-03 2009-08-05 20:11:08 by ferlich
    [Gaussian] 【求助】BP86和B3P86的频率校正因子 (4/465) benpao2000 2009-08-05 2009-08-05 19:23:30 by benpao2000
    [量化图形 ] 【求助】求助gaussview (5/373) babyhouse 2009-08-04 2009-08-05 19:21:58 by zhaooming
    [Gaussian] 【求助】安装linux g03 出错 (4/327) 贾贾 2009-08-04 2009-08-05 17:27:12 by 贾贾
    [其他] 【求助】关于SGI运行namd的问题 (1/186) wld0328_17 2009-08-05 2009-08-05 17:12:25 by snoopyzhao
    [Gaussian] 【求助】关于高斯优化后键的改变和离子与中性混合物的电荷表征问题    ( 1 2 ) (12/623) hjsjs 2009-08-03 2009-08-05 15:59:39 by mengfc
    [Gaussian] 【求助】高斯里什么方法最高级？ (4/371) huangshp 2009-08-05 2009-08-05 14:15:37 by liugang66
    [Gaussian] 【求助】网上找到的基组如何导入高斯使用？ (6/595) tiechong 2009-07-29 2009-08-05 07:03:30 by mengfc
    【求助】electrostatics potential 怎么算，怎么作图【Gaussian】 (4/343) tritiger 2008-12-07 2009-08-04 16:50:30 by tritiger
    [其他] 【原创】作cpmd输入文件的，换几个金币吧 (0/150) yoghurt117 2009-08-04 2009-08-04 15:53:16 by yoghurt117
    [量化图形 ] 求助：我的GV3.7打不开输入和输出文件 5 (5/436) 282060290 2008-11-11 2009-08-04 15:43:15 by babyhouse
    [Gaussian] 【讨论】复杂化合物的gaussian计算 (3/285) jxzxm98 2009-08-03 2009-08-04 13:27:41 by ZDBWHZ
    [Gaussian] 【求助】Wiberg bond index 能反映键的强弱吗？ (0/867) zhangdi6802 2009-08-04 2009-08-04 13:13:29 by zhangdi6802
    [Gaussian] 【求助】gaussian自带例子e9_02.gjf的疑问 (7/458) z6242948 2009-07-30 2009-08-04 12:14:18 by lsq_phi
    [Gaussian] 【讨论】GAUSSIAN任务类型(低水平优化,高水平单点) (4/543) hzfish 2009-08-04 2009-08-04 12:10:18 by recoli
    [Gaussian] 【求助】分子内键能如何计算？拜谢！！ (4/486) zhangdi6802 2009-08-03 2009-08-04 09:08:18 by tiechong
    [Gaussian] 【求助】unix中.chk文件的问题 (4/283) z6242948 2009-07-31 2009-08-04 08:22:04 by z6242948
    [其他] 【求助】药物释放的模拟 (2/153) xiaoyuehua 2009-08-02 2009-08-03 20:32:14 by piaoma
    [Gaussian] 【求助】关于高斯计算电极电势 (6/595) lvxin5308 2009-08-03 2009-08-03 19:25:41 by lvxin5308
    [Gaussian] 【求助】高斯优化时自动关闭了    ( 1 2 ) (10/847) 李子园 2009-08-02 2009-08-03 18:23:56 by dummy1
    【求助】用高斯怎么做一个反应的精确MEP?谢谢 (4/368) 友风 2009-07-21 2009-08-03 16:17:53 by 友风
    [Gaussian] 【分享】高斯入门资料 (42/2592) zenzhiwen163 2009-02-19 2009-08-03 13:32:46 by yychjm0999
    [Gaussian] 【求助】用QST2方法找过渡态的时候，怎么能加大循环次数？ (8/759) majun04 2008-12-05 2009-08-03 11:55:47 by hzfish
    [Gaussian] 【求助】关于a---->b+c中产物的优化 (6/313) zhaooming 2009-07-31 2009-08-03 08:48:05 by zhaooming
    【求助】一个关于IRC过渡态的问题 (2/292) tom2003cat 2008-12-24 2009-08-02 21:32:43 by chemwy7993
    [Gaussian] 【求助】gaussian 03 计算出错 (7/517) xiguatailan 2009-07-23 2009-08-02 21:28:56 by chemwy7993
    [Gaussian] 【求助】对硝酸钠模型的优化（计算错误） (2/171) yanwuyu123 2009-08-02 2009-08-02 21:13:45 by wwzzl
    [Gaussian] 【求助】结构优化 (金币≥1)(2/31) wwzzl 2009-08-02 2009-08-02 21:07:58 by wwzzl
    [Gaussian] 【求助】急啊！ (7/465) yangguo0813 2009-08-01 2009-08-02 17:40:01 by yflchx
    [Gaussian] 【求助】1502错误 (9/891) yhl213 2009-07-17 2009-08-02 16:21:36 by yflchx
    [Gaussian] 【求助】如何计算前线分子轨道电荷密度? (9/1323) sculhf 2009-07-31 2009-08-01 17:48:50 by neweroica
    [HyperCh ] 【求助】Hyperchem中如何进行手型分子构型转化 (评阅+1) (4/853) federche 2009-03-15 2009-08-01 14:51:58 by LQ000323
    [HyperCh ] 【求助】heperchem 的动力学学习 (4/485) yyx19840628 2009-01-07 2009-08-01 13:29:43 by xpc001
    [其他] 【求助】macromodel共享 (2/433) chshengyao 2009-01-29 2009-08-01 10:45:23 by winsaint
    [Gaussian] 【求助】clay 的构型    ( 1 2 ) (17/519) kylin78 2009-07-19 2009-08-01 05:48:45 by luke0531
    [Gaussian] 【讨论】一个百思不解的问题 (9/529) babyhouse 2009-07-29 2009-07-31 23:27:38 by CKX
    [Gaussian] 【求助】急急急 (5/304) babyhouse 2009-07-30 2009-07-31 22:36:58 by lsq_phi
    [Gaussian] 【求助】用高斯优化分子结构后怎样知道分子具有什么对称性呢 (6/390) lmxue 2009-07-30 2009-07-31 21:58:13 by lsq_phi
    [Gaussian] 【求助】二茂铁可以用BSSE 校正吗？ (1/192) tiechong 2009-07-31 2009-07-31 17:52:03 by neweroica
    [Gaussian] 求助：100金币求Gaussian 03 D01及以上版本 for linux 和 Gaussview for linux    ( 1 2 ) (+1) (评阅-1) (16/1542) wfqinghua 2008-10-14 2009-07-31 17:26:11 by 吴大为
    【求助】gaussian计算键能 (1/240) 8tao7 2009-07-31 2009-07-31 13:30:20 by bigcontinent
    [其他] 【求助】关于MS (0/95) yfw7210 2009-07-31 2009-07-31 09:48:44 by yfw7210
    [其他] 【讨论】流感病毒HA蛋白三维结构中的氨基酸序号问题 (评阅+3) (4/737) xianyuanshan 2009-07-29 2009-07-30 23:16:45 by xianyuanshan
    [Gaussian] 【求助】total density 和 spin density 有什么区别？ 1 (2/351) zhangdi6802 2009-07-29 2009-07-30 21:05:25 by zeozhou
    [其他] [专家] 【求助】求问左有机纳米的蒙特卡罗模拟用什么软件好啊 (4/197) jiewei 2009-07-30 2009-07-30 21:01:21 by jiewei
    [Gaussian] 【求助】一价正离子的电荷和自旋多重度 (9/1404) 313588908 2009-07-28 2009-07-30 18:26:19 by 313588908
    [Gaussian] 【求助】急求助高斯计算 (1/175) 03110205ch 2009-07-07 2009-07-30 11:23:08 by ZDBWHZ
    [Gaussian] 【求助】弱弱的问一个有关高斯的问题 (4/368) dangqq1982 2009-07-19 2009-07-30 11:01:06 by ZDBWHZ
    [Gaussian] 【求助】请问下面的 HOMO 和LUMO分别是那两个数字啊？？？ (5/1545) zac 2009-07-20 2009-07-30 10:59:33 by ZDBWHZ
    [Gaussian] 【求助】初学G03W，特请教 (4/523) G03W 2009-07-23 2009-07-30 10:55:03 by ZDBWHZ
    [Gaussian] 【求助】i计算热力学性质时input 文件老是出错 (6/329) ljhlj 2009-07-24 2009-07-30 10:48:13 by ZDBWHZ
    [Gaussian] 【求助】运行gaussian激发态例子出错 (3/361) z6242948 2009-07-29 2009-07-30 08:13:31 by z6242948
    [Gaussian] 【求助】linux下g03的设置？ (7/453) hzfish 2009-07-29 2009-07-29 22:16:58 by digilab
    [Gaussian] 【求助】AMD4核电脑,g03安装完后运行作业出错,请求帮助 (5/330) leohhq 2009-07-29 2009-07-29 22:14:42 by digilab
    [Gaussian] 【求助】显示分子轨道时grid该选coarse还是medium？ (4/334) tiechong 2009-07-07 2009-07-29 21:50:26 by helpmeandy
    [Gaussian] 【求助】linux下的高斯可以加几个任务    ( 1 2 ) (15/736) handongxue1011 2009-02-12 2009-07-29 21:22:19 by bay__gulf
    [Gaussian] [关贴]【求助】求助关于ion-molecule complex 的离子与分子的距离问题 (4/267) hjsjs 2009-07-29 2009-07-29 19:07:29 by recoli
    [量化图形 ] 【求助】GaussView遇到问题需要关闭 (6/300) pdce218 2009-07-28 2009-07-29 16:20:10 by 雪狼790
    [量化图形 ] 【求助】gauss view中怎样将gjf格式转化为Z-matrix (8/876) dangqq1982 2009-07-28 2009-07-29 12:16:56 by lsq_phi
    [其他] 【求助】求 分子模拟论坛邀请码 (评阅+1) (2/211) mollyzhang 2009-07-28 2009-07-29 11:35:19 by mollyzhang
    [Molpro/ ] 【求助】co能量扫描出错 (5/447) 66jia66 2009-06-27 2009-07-29 10:01:32 by 66jia66
    [Gaussian] 【求助】求助！！！关于Gaussian (8/435) jxzxm98 2009-07-27 2009-07-29 09:23:49 by jxzxm98
    [Gaussian] 【求助】怎样确定这个体系的基态 (1/155) 贾贾 2009-07-28 2009-07-29 09:22:54 by zeozhou
    [Gaussian] 【求助】请高手帮忙 谢谢 (0/116) babyhouse 2009-07-29 2009-07-29 09:16:49 by babyhouse
    [其他] 【求助】会使用VMD软件的请进来帮下忙 (3/414) 皓儿165 2009-07-07 2009-07-29 07:44:50 by 小小木船
    【求助】G03中的BSSE修正counterpoise 2 (0/196) 8tao7 2009-07-28 2009-07-28 21:53:52 by 8tao7
    [Gaussian] 【求助】计算单点 L804.exe报错 (5/321) chemyliu 2009-07-27 2009-07-28 19:06:42 by CKX
    [Gaussian] 【求助】计算 (1/153) 3867826 2009-07-28 2009-07-28 19:05:23 by CKX
    [量化图形 ] 【求助】自旋密度图 (4/499) 贾贾 2009-07-26 2009-07-28 14:59:59 by wh1125
    [Gaussian] 【求助】五金币求教L103出错 (8/846) 王中学 2009-07-24 2009-07-28 11:35:23 by yflchx
    [Gaussian] 【求助】高斯进行激发态优化的问题 (1/364) huabangou 2009-07-28 2009-07-28 09:24:41 by recoli
    [版务] [关贴]【讨论】分子模拟版暑假值日安排 (评阅+5) (7/253) gwdavid 2009-07-07 2009-07-27 23:22:28 by xuefei06
    [Gaussian] 【求助】gaussian计算中的nmr问题 (4/875) dangqq1982 2009-07-26 2009-07-27 20:39:12 by ustc
    [量化图形 ] 【求助】求 nboview 视图软件 (评阅+1) (4/671) python222 2008-12-06 2009-07-27 17:00:20 by chual1020
    [Gaussian] 【求助】高斯 转动惯量问题? (0/115) 学员5dMass 2009-07-27 2009-07-27 16:59:25 by gaochao85
    [Gaussian] [专家] 【求助】请问在势能扫描时L502出错怎么办？ (1/192) jiewei 2009-07-27 2009-07-27 16:57:25 by 王中学
    [量化图形 ] 【求助】哪位好心人能帮忙 配合物的分子模型 (3/280) tlj8883 2009-07-26 2009-07-27 12:49:16 by lsq_phi
    [其他] 【求助】Winmopac 有一个计算的原子数的上限 (2/124) 107278161713 2009-07-26 2009-07-27 08:23:07 by 107278161713
    [Gaussian] 【求助】scipcm 报错怎么处理 (5/371) guessdream 2009-07-23 2009-07-26 22:23:28 by zhangdi6802
    [Gaussian] 知道Wyckoff Positions，空间群怎么换算出分数坐标 3 (0/271) chenyang17 2009-07-26 2009-07-26 16:37:13 by chenyang17
    [Gaussian] 【求助】pcm模型 (7/753) snowliu2007 2009-07-18 2009-07-26 14:01:01 by 木子海
    [其他] 【求助】MS中分子筛结构类型代码所对应的分子式？ (2/156) 董海龙1988 2009-07-22 2009-07-26 10:17:32 by 董海龙1988
    [Gaussian] 【求助】求教gaussian过渡态优化问题 (7/768) baiyang2000 2009-07-25 2009-07-26 05:58:39 by baiyang2000
    [Gaussian] 求助用gaussian03 计算无机晶体结构的物质的计算方法的相关资料！ (6/443) mz12095599 2008-10-07 2009-07-25 14:18:28 by wwzzl
    [Gaussian] 【求助】能否用Gaussian或MS计算Ni2P的吉布斯自由能 (2/317) liulh 2009-06-25 2009-07-25 11:27:31 by wwzzl
    [Gaussian] 【求助】实验和计算不符 (4/457) henuhaog 2009-07-24 2009-07-25 11:00:47 by lsq_phi
    [Gaussian] 【求助】若问高斯问题 (4/366) dangqq1982 2009-07-24 2009-07-25 10:53:04 by lsq_phi
    [其他] CCDC只提供有机物吗？ICSD提供无机物晶体结构——本帖送金币啦~~~ (金币≥1)(3/128) 心清若镜 2009-07-23 2009-07-24 23:49:01 by yy0520yy
    [NBO/AIM] 【求助】关于NBO中分子轨道杂化形式、键型以及成份 (4/746) sci_papers 2009-07-24 2009-07-24 20:01:25 by sci_papers
    [Gaussian] 【求助】已经OPT Freq完成了还继续算 请问原因 (5/346) CKX 2009-07-22 2009-07-24 15:52:32 by CKX
    [Gaussian] 【求助】PCM计算出错，大家帮忙看看怎么解决？ (2/254) robinhoon 2009-07-23 2009-07-24 09:41:22 by zeozhou
    [Gaussian] 【求助】有关PCM模型的适用范围 (3/363) zhangdi6802 2009-07-23 2009-07-24 09:38:23 by zeozhou
    [Gaussian] 【求助】哪里能找到基组库，找到以后又怎么导入高斯 (7/949) tiechong 2009-07-22 2009-07-24 00:58:25 by tiechong
    [Gaussian] 【求助】有关PCM模型的适用范围 (0/139) zhangdi6802 2009-07-23 2009-07-23 21:59:37 by zhangdi6802
    [Gaussian] 【求助】【求助】输出出错    ( 1 2 ) (10/716) lsq_phi 2009-07-22 2009-07-23 20:25:06 by lsq_phi
    [Gaussian] 【求助】Gauss输出中的kinetic energy是指什么能量？ (1/176) hbnuwangshuling 2009-07-23 2009-07-23 18:40:01 by G03W
    [Gaussian] 【求助】烦请帮忙 分子轨道 (4/373) G03W 2009-07-23 2009-07-23 18:32:46 by G03W
    [Gaussian] 【求助】如何计算轨道间的交叠积分？ (0/550) hbnuwangshuling 2009-07-23 2009-07-23 16:47:10 by hbnuwangshuling
    [Gaussian] 【求助】【求助】做团簇的请进 (2/215) lcl211 2009-06-07 2009-07-23 15:53:38 by fromhereon
    [Gaussian] 【求助】自旋密度图怎样画    ( 1 2 ) (11/1429) lixiaona158 2009-07-12 2009-07-23 15:47:28 by loovfnd
    585524/59首页上一页222324252627下一页
    相关版块跳转
    查看