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 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
622859/63首页上一页575859606162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] 高职单位投计算机相关的北核或SCI四区期刊推荐，求支招！ charlescnn 2025-12-15 刚刚
[Gaussian] 【求助】这个OUT的出错信息是什么意思？关键的话是Uncompressed Fx but compression i (0/323) ZCY2009 2010-06-05 2010-06-05 17:45:44 by ZCY2009
[Gaussian] 【讨论】HF和DFT (8/1229) forestwolf9291 2010-06-04 2010-06-05 17:06:26 by forestwolf9291
[Turbomo ] 【求助】计算破损态出错 (1/623) waterlily1715 2010-06-04 2010-06-05 14:30:37 by waterlily1715
[Molpro/ ] 【求助】molpro 2008 (4/612) coco6700 2010-06-03 2010-06-04 22:30:35 by coco6700
[其他] 【求助】推荐一个无机化学的杂志,接受理论化学的文章 (2/552) tiechong 2010-06-04 2010-06-04 21:22:49 by qzhaosdu
[Gaussian] 【求助】高斯计算出错    ( 1 2 ) (11/2994) liuxianlv 2010-06-03 2010-06-04 18:35:23 by liuxianlv
[Gamess/ ] [关贴]【求助】求一个Q-Chem的优化的输出文件 (2/391) wxjbuilder 2010-05-30 2010-06-04 15:44:49 by wxjbuilder
[Gaussian] 【讨论】电荷变化 (4/364) ustc 2010-06-03 2010-06-04 15:07:38 by ustc
[Gaussian] 【求助】苯酚拉曼计算 (2/298) wst129 2010-06-03 2010-06-04 14:13:46 by 小虫迷
[Gaussian] 【求助】优化计算与激发态 (2/325) shinee 2010-06-04 2010-06-04 11:31:46 by shinee
[Gaussian] 【求助】冰片和异冰片的偶极矩 (0/342) plzhao 2010-06-04 2010-06-04 10:26:26 by plzhao
[Gaussian] 【求助】这个重复不出来，帮帮忙，占用几分钟时间 (3/296) purewater2715 2010-06-02 2010-06-04 09:53:37 by purewater2715
[其他] 【讨论】关于开壳层体系的UV-VIS光谱计算 (2/366) faqianliu 2010-06-03 2010-06-04 08:29:37 by faqianliu
[量化图形 ] 【求助】这种结构GView怎么画？ (4/725) il701 2010-06-03 2010-06-04 00:22:06 by wang0912302
[Gaussian] 【求助】问几个分子对称性和多重度的问题 (0/499) caozf 2010-06-03 2010-06-03 22:45:16 by caozf
[NBO/AIM] 【求助】aim2000 计算结果怎么理解 (4/1000) guessdream 2010-05-24 2010-06-03 18:35:50 by qzhaosdu
[Gaussian] 【求助】求高手帮忙看下Gaussian的输入文件哪里错了 (5/956) 学员UKbkc5 2010-05-31 2010-06-03 18:12:00 by xijinyang
[Gaussian] 【求助】如何计算扭转角中的三个扭转势垒参数-V1,V2,V3 (1/290) xiaowu787 2010-06-03 2010-06-03 17:02:01 by xiaowu787
[其他] 【求助】小分子体系，是否有现成表格？ (1/202) pizi7880 2010-06-03 2010-06-03 16:35:31 by fooo
[Gaussian] 【求助】请教大家优化一氧化氮分子用UMP2方法应该加哪些IOP呢？ (0/305) qzhaosdu 2010-06-03 2010-06-03 13:07:25 by qzhaosdu
[Gaussian] 【求助】甲硫醇计算 (3/645) ww1987 2010-06-02 2010-06-03 11:16:25 by ww1987
[Gaussian] 【求助】SERS的计算 (0/325) dahuchang 2010-06-03 2010-06-03 11:06:05 by dahuchang
[NBO/AIM] 【求助】aim2000 计算后如何处理图形，2D图 (2/508) guessdream 2010-05-21 2010-06-03 11:05:35 by spring965
[Gaussian] 【求助】自由基反应 (6/1212) hellogod 2010-06-01 2010-06-03 10:54:27 by cysqxr
[Gaussian] 【求助】氧化锌拉曼光谱 (0/791) dahuchang 2010-06-03 2010-06-03 10:34:06 by dahuchang
[Molpro/ ] 【讨论】离解能算得不好 (5/634) coco6700 2010-03-21 2010-06-03 10:22:38 by cysqxr
[Gaussian] 【求助】溶剂化效应 出错 (4/724) sheskybird 2010-06-02 2010-06-03 09:58:04 by cysqxr
[Gaussian] 【求助】反应通道分支比的计算 (3/672) xiubie111 2010-05-26 2010-06-03 09:45:41 by xiubie111
[Molpro/ ] 【求助】请问，把molpro和molcas 钻研透彻之后，能有什么用处啊？ (9/2305) 66jia66 2010-05-23 2010-06-02 20:02:15 by donghua397
[Molpro/ ] 【求助】请帮忙下载 molpro，谢谢！ (6/1298) snoopyzhao 2010-01-22 2010-06-02 19:05:03 by zilong000
[Gaussian] 【求助】frep=readiso 温度与压强的问题 (0/306) garfield2010 2010-06-02 2010-06-02 17:31:41 by garfield2010
[Gaussian] 【求助】高斯新手 迷茫中    ( 1 2 ) (评阅+2) (10/1711) biaoxuetj 2010-06-01 2010-06-02 16:55:55 by 北京一叶567
[Gaussian] 【求助】[求助]热力学：开窍层弱相互作用体系适用计算方法 (5/695) spring965 2010-05-31 2010-06-02 16:00:54 by spring965
[Gaussian] 【求助】G09IRC计算错误 (0/850) septembersky 2010-06-02 2010-06-02 12:09:51 by septembersky
[Gaussian] 【求助】Oniom方法计算在L402出错 (1/699) rabbit6115 2010-05-26 2010-06-02 11:05:14 by mikesnow
[Gaussian] 【求助】请问CASSCF的频率计算 (0/333) lb1586551 2010-06-02 2010-06-02 10:53:46 by lb1586551
[量化新手 ] 【求助】关于不同多重度的过渡态 (7/1099) mikesnow 2010-05-19 2010-06-02 08:53:48 by mikesnow
[Gaussian] 【讨论】离子模型势的加入反而使阴离子的极化加大了 (0/204) 芝麻582 2010-06-02 2010-06-02 08:48:04 by 芝麻582
[其他] 【求助】求助下列几个结构式的疏水性常数、摩尔折射率、偶极距 (3/1252) yfli2006 2010-05-31 2010-06-02 07:45:32 by qzhaosdu
[Gaussian] 【求助】光谱的偏差 (4/674) lihong7lin 2010-05-31 2010-06-01 21:24:49 by sigmax
[Gaussian] 【求助】拟合分子力场参数的程序 (2/893) zyj8119 2010-05-18 2010-06-01 19:59:30 by wangtingyun
[Gaussian] 【讨论】ADF与Gaussian 哪个更适合锕系元素    ( 1 2 ) (10/1076) bluejh 2010-05-29 2010-06-01 16:16:29 by bluejh
[Gaussian] 【求助】算出一小部分结构能得到粉末XRD吗？ (1/237) shaofen 2010-06-01 2010-06-01 12:12:08 by yalefield
[Gaussian] 【求助】怎么用高斯计算ESR？ (5/1993) uuv2010 2010-05-17 2010-06-01 11:32:49 by sjuan
[Gaussian] 【求助】Gaussian这个MCSCF的功能真是不怎么样 (0/137) coolrainbow 2010-06-01 2010-06-01 08:40:48 by coolrainbow
[Gaussian] 【求助】请问gaussian里面的casscf MP2 是否可以等同于CASPT2 (2/623) coolrainbow 2010-05-31 2010-06-01 07:43:51 by coolrainbow
[Gaussian] 【求助】剑桥CHEM 3D 不能生成GAUSSIAN输放文件 (1/367) ahwb 2010-05-31 2010-05-31 21:57:20 by mengfc
[Gaussian] 【求助】G3(MP2)-RAD如何输入关键词 (0/359) 北京一叶567 2010-05-31 2010-05-31 17:24:33 by 北京一叶567
[Gaussian] 【讨论】高对称性的模型怎么建 (1/204) fan159 2010-05-31 2010-05-31 16:55:58 by mengfc
[Gaussian] 【求助】怎么解决自旋污染问题 (2/862) 学员NQWC8z 2010-05-31 2010-05-31 16:42:47 by leijinping7888
[量化图形 ] 【求助】用MS Modeling建立模型，Import时Y型分子筛和MCM分子筛的缩写是什么？ (3/1448) pottery1314 2010-04-28 2010-05-31 14:07:11 by wexondft
[Molpro/ ] 【求助】急~ 输入文件的问题 总能量 (2/627) gothicfat 2010-05-30 2010-05-31 13:31:57 by gothicfat
[Gaussian] 【求助】关于gaussian的使用权 (3/654) exabyss916 2010-05-31 2010-05-31 12:35:07 by beefly
[其他] 【求助】14金币求助--Molecular cooling (0/131) Miracle922 2010-05-30 2010-05-30 15:55:43 by Miracle922
[Gaussian] 【求助】gaussian中如何改变热力学参数 (6/1094) 314202528 2010-05-16 2010-05-30 10:33:20 by xiubie111
[量化新手 ] 【求助】为什么高斯的例子都会出错？ (3/632) hellogod 2010-05-17 2010-05-30 09:26:24 by fisher119110
[Gaussian] [关贴]【求助】请问如何在优化分子时加入外电场 (2/561) hjsjs 2010-05-30 2010-05-30 09:14:11 by lb1586551
[Gaussian] 【讨论】菜鸟一问：Ab-initio 与 DFT的区别？ (5/1769) il701 2010-05-27 2010-05-29 23:38:59 by sobereva
[Gaussian] 【求助】请教如何写命令来计算特定反应温度下的反应自由能改变的问题 (3/734) 0501050304 2010-05-29 2010-05-29 23:25:18 by zhangmt
[其他] 【求助】求两篇关于环境化学的SCI上的文献 (3/347) sss6289 2010-05-29 2010-05-29 21:57:29 by mengfc
[Gaussian] 【求助】求Gaussian (4/430) zhangsw 2010-05-29 2010-05-29 21:26:51 by LuPeng5366
[Gaussian] 【求助】g03C02版本只能用4个CPU？    ( 1 2 ) (17/790) oldelf 2010-05-23 2010-05-29 14:25:07 by c00jsw00
[Gaussian] 【求助】oniom怎样算溶剂效应 (3/588) sophia_999 2010-03-25 2010-05-29 10:46:45 by lsz3576
[Gaussian] 【求助】数值计算和解析计算有什么不同 (3/857) purewater2715 2010-05-25 2010-05-29 10:41:07 by lsz3576
[Gamess/ ] 【求助】gamess-uk能否进行能量分解运算NEDA (1/410) 世外桃源008 2010-05-28 2010-05-29 01:11:17 by beefly
[Molpro/ ] 【求助】molpro soc输出结果分析 (3/903) tiancj 2010-05-28 2010-05-29 00:48:16 by beefly
[Gaussian] 【求助】高斯09混合机组输入与03有何不同 (1/721) shenhaige 2010-05-28 2010-05-28 23:59:34 by springxa
[NBO/AIM] 【求助】初学者请教 (1/385) 5229751 2010-05-18 2010-05-28 19:59:54 by forestwolf9291
[Gaussian] 【求助】赝势算分子的能量 (0/216) forestwolf9291 2010-05-28 2010-05-28 18:28:46 by forestwolf9291
[Gaussian] 【求助】碳正性或者活性问题 (0/176) ahwb 2010-05-28 2010-05-28 17:15:25 by ahwb
[其他] 【调查】有没有用理论化学研究分子结构的 (4/447) tiechong 2010-05-28 2010-05-28 16:13:11 by quantumor
[Gaussian] 【求助】消虚频 (4/954) feiyang1210 2010-05-26 2010-05-28 15:33:58 by 虚谦
[Gaussian] 【求助】含有碘原子抑制剂的量化计算 (3/434) Ben9908 2010-05-26 2010-05-28 12:04:48 by forestwolf9291
[Gaussian] 【求助】势能面扫描时出现Logic error in SftOpn错误 (0/328) xzxueren 2010-05-28 2010-05-28 11:07:27 by xzxueren
[Gaussian] 【讨论】分子能量 (6/603) 我思固我在 2010-05-27 2010-05-28 10:51:51 by mengfc
[Gaussian] 【求助】分子势能面扫描 (3/983) 我思固我在 2010-05-27 2010-05-28 04:29:27 by fooo
[其他] 【绘图】光电子能谱PES的模拟 (7/1224) erylingjet 2010-05-27 2010-05-27 22:07:59 by erylingjet
[ADF/Dal ] 【求助】请教各位一个事情，ADF的版权问题。 (2/443) qzhaosdu 2010-05-27 2010-05-27 17:49:10 by lihb734
[Gaussian] 【讨论】只算一个检验电子态本质的频率——节省时间 (1/267) lihb734 2010-05-27 2010-05-27 17:49:06 by coolrainbow
[量化新手 ] 【求助】L1错误    ( 1 2 ) (12/1337) hedan1215 2010-05-24 2010-05-27 16:57:57 by hedan1215
[Gaussian] 【求助】SDB-aug-cc-pVTZ 或SDB-cc-pVTZ 基组如何输入？ (1/475) wanlaifengji 2010-05-27 2010-05-27 12:48:27 by yjcmwgk
[其他] 【讨论】表面一层原子熵的求法 (0/306) hexx621 2010-05-27 2010-05-27 09:30:59 by hexx621
[其他] 【求助】Continuum Solvation Models (0/340) tuzi198711 2010-05-27 2010-05-27 08:52:23 by tuzi198711
[其他] 【求助】量子化学杂志 (4/797) 250260882 2010-05-26 2010-05-27 08:51:20 by tiechong
[Gaussian] 【求助】指前因子 (1/1070) astringent 2010-05-26 2010-05-27 01:34:20 by recoli
[Gaussian] 【求助】gaussian03 的“NtrErr Called from FileIO.”问题 (8/2298) googo66 2010-05-26 2010-05-26 22:12:48 by googo66
[Gaussian] 【求助】Gaussian能计算分子的表面积吗，怎样加关键词 (2/400) 15200505003 2010-05-25 2010-05-26 20:19:59 by huangry2006
[Gaussian] 【求助】计算频率输出结果的对称性为什么全部一样？ (0/250) yangqianliu 2010-05-26 2010-05-26 19:50:01 by yangqianliu
[Gaussian] 【求助】高斯09的内存控制方式是不是得到改进了？ (9/1762) yjcmwgk 2010-05-25 2010-05-26 18:43:58 by hairan
[Semi-em ] 【求助】[求助]如何查到某蛋白结构 (1/549) spring965 2010-05-26 2010-05-26 16:44:34 by yalefield
[Gaussian] 【求助】计算离解能需要考虑碎片优化和多重度么？谢谢    ( 1 2 ) (10/969) Miracle922 2010-05-25 2010-05-26 13:43:34 by 3867826
[Gaussian] 【求助】频率计算报错 (2/284) 569480531 2010-05-25 2010-05-26 09:36:11 by 569480531
[Gaussian] 【求助】提取势能面上点的坐标 (3/573) tjuZidan 2010-05-25 2010-05-25 21:30:53 by kekexiliwolf
[Gaussian] 【求助】Gaussian03关键字问题 (1/276) googo66 2010-05-25 2010-05-25 21:23:40 by erylingjet
[Gaussian] 【求助】opt,freq计算结果异常 (4/570) gaoyp0114 2010-05-24 2010-05-25 20:02:11 by hairan
[其他] 【其他】发现一个现象 (评阅+1) (8/1324) coolrainbow 2010-05-20 2010-05-25 16:42:10 by bjxybl
[量化图形 ] 【求助】请问这样的分子轨道图是用什么软件画的？ (5/1360) vallen 2010-05-24 2010-05-25 16:39:41 by sunhaitao
[Gaussian] 【求助】请教，能用TDDFT优化激发态的结构吗？g03 (4/482) rabbit6115 2010-05-24 2010-05-25 16:24:27 by yling10
[量化新手 ] 【求助】aim2000计算问题 (4/548) 风干了 2010-05-12 2010-05-25 15:53:42 by 明月李
622859/63首页上一页575859606162下一页
相关版块跳转
查看