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 » Gaussian 订阅

管理团队 (金币库 106955 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
11564100/116首页上一页9899100101102103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] AI 太可怕了，写基金时，提出想法，直接生成的文字比自己想得深远，还有科学性 babu2015 2026-02-09 刚刚
[Gaussian] 【求助】chk文件转换成fchk文件出现错误 (15/4100) zhangtianyun 2011-01-11 2011-04-01 21:39:41 by forestwolf9291
[Gaussian] 【求助】请问中间体的问题！ (2/381) zenzhiwen163 2010-01-05 2011-04-01 16:29:59 by 6781022
[Gaussian] 【求助】关于含过渡金属元素体系的有关对称性破损的gjf文件 (1/366) lingznpmg 2011-03-31 2011-04-01 16:10:08 by lingznpmg
[Gaussian] 【求助】关于对键长扫描的问题 (1/713) efeyer 2011-04-01 2011-04-01 16:01:04 by xuefangyu09
[Gaussian] 【求助】在gaussview只能部分打开.fch文件    ( 1 2 ) (12/2246) conan3020 2011-03-28 2011-04-01 09:49:27 by flowerge
[Gaussian] 【求助】请问有没有guassian gaussianview的中文说明或者知道教程啊 (0/381) oliverxzj 2011-03-31 2011-03-31 21:33:22 by oliverxzj
[Gaussian] 【求助】有人用过MN-GSM软件计算溶剂效应吗 (0/213) chish0000 2011-03-31 2011-03-31 13:26:24 by chish0000
[Gaussian] 【求助】有关高斯软件的一些初级问题 (1/581) 剑魄诗魂 2011-03-30 2011-03-31 10:36:10 by gongyiweimu
[Gaussian] 【求助】能级计算 (13/1043) kongxue 2011-03-28 2011-03-30 22:44:53 by 伟明
[Gaussian] 【求助】菜鸟求助 (11/1294) gldou 2011-03-30 2011-03-30 21:58:36 by jin912
[Gaussian] [求助]linux装的gaussview怎么是半透明的，如何解决 (10/1643) xk6891 2011-03-30 2011-03-30 20:14:04 by xk6891
[Gaussian] 【求助】问下求出的键解离能 (1/1440) 好一颗大头菜 2010-08-31 2011-03-30 18:54:40 by wzh871115
[Gaussian] 【求助】用gaussian 计算葡萄糖酸（C6H12O7）的标准生成自由能ΔfG和S (1/1032) zhm638 2011-03-30 2011-03-30 13:24:19 by boylc789
[Gaussian] 【讨论】single point 计算 (7/912) 贺仪 2011-03-26 2011-03-30 12:58:46 by flowerge
[Gaussian] 【求助】大分子结构优化 (1/395) keepss 2011-03-30 2011-03-30 11:13:38 by tangbaowei
[Gaussian] 【求助】前线轨道 (2/393) sunlong650 2011-03-23 2011-03-30 10:52:28 by wenxianliu
[Gaussian] 【求助】用gaussian09进行优化频率的计算出来L103错误，什么原因啊？？ (3/1422) tpp001 2011-03-18 2011-03-30 09:50:40 by cysqxr
[Gaussian] 【求助】请问用CIS计算激发态，如何保证用的方法是密度泛函呀？？ (4/1075) woxiangfei 2011-03-29 2011-03-30 09:37:13 by Zhang2011
[Gaussian] 【求助】scan曲线怎样导出？ (1/462) suosuosky 2011-03-29 2011-03-30 09:12:20 by daiyulan85
[Gaussian] 【求助】CCSD(T)能量 (2/505) lyy880530 2011-03-29 2011-03-29 23:30:11 by mchen10
[Gaussian] 【求助】BB1K方法，用ts找过渡态怎么老是出现L502错误，怎么解决？ (1/694) yxj1986111 2011-03-29 2011-03-29 22:16:37 by caipingl
[Gaussian] 【求助】Mulliken atomic spin densities是电子自旋密度吗？ (2/573) zky322003 2011-03-28 2011-03-29 11:43:27 by flowerge
[Gaussian] 【讨论】gaussian 03的pure GGA+密度拟合基组+TD方法 激发态优化 (5/1455) x7511413 2011-01-06 2011-03-28 21:50:02 by djl2008d
[Gaussian] 【求助】求助 关于不同种类钙钛矿模型构建 (2/569) liujodan 2010-12-30 2011-03-28 19:41:22 by valenhou001
[Gaussian] 【求助】Gaussian算例里面的test296由Geom=modela使用模型构建器构建的结构要怎么看啊 (0/426) mophyworld 2011-03-28 2011-03-28 17:44:51 by mophyworld
[Gaussian] 【求助】电化学与高斯 (0/478) hexinchem 2011-03-28 2011-03-28 17:02:03 by hexinchem
[Gaussian] 【讨论】如何计算一种化合物的氢键酸性和碱性呢？ (0/856) gaussian08 2011-03-28 2011-03-28 11:21:30 by gaussian08
[Gaussian] 【讨论】请大家支招 (4/327) aimonkey 2011-03-27 2011-03-28 09:22:17 by aimonkey
[Gaussian] 【求助】电子转移话题 (5/1168) liujodan 2011-03-23 2011-03-27 19:15:35 by liujodan
[Gaussian] 【求助】错误原因？    ( 1 2 ) (评阅+1) (13/2118) holysong 2009-12-09 2011-03-27 17:51:49 by lijie110
[Gaussian] 【求助】甲氧基负离子的自旋多重度是0还是2    ( 1 2 ) (11/2279) bond1 2011-03-24 2011-03-27 17:24:53 by qzhaosdu
[Gaussian] [关贴]【求助】Gaussian_NBO中如何输出全部二阶稳定能？ (2/407) forestwolf9291 2011-03-26 2011-03-27 16:16:50 by qzhaosdu
[Gaussian] 【求助】能量降低，力震荡，位移增加 (7/778) angelxsw 2011-03-25 2011-03-27 10:29:42 by angelxsw
[Gaussian] 【求助】我想计算C=N振动对跃迁电子偶极距的影响，怎么确定振动的初始和终了结构。 (金币≥5000)(2/10) zky322003 2011-03-25 2011-03-26 23:04:56 by loovfnd
[Gaussian] 【求助】高斯03计算 (2/394) convenient 2011-03-25 2011-03-26 22:46:10 by convenient
[Gaussian] 【交流】高斯总结大全    ( 1 2 ) (评阅+3) (16/2360) yuan888 2008-12-20 2011-03-26 21:34:40 by daiyulan85
[Gaussian] 【求助】nosym 和nosymm (1/1039) 明发2009 2011-03-26 2011-03-26 21:30:11 by erylingjet
[Gaussian] 【求助】如何计算在溶剂中的发射波长？ (5/1560) tephoon78 2010-06-03 2011-03-26 15:46:39 by pwzhou
[Gaussian] 【转载】有关键长的问题 (0/186) hejingsru 2011-03-26 2011-03-26 09:37:56 by hejingsru
[Gaussian] 【资源】求助如何归属振动模式 (3/863) hejingsru 2011-01-11 2011-03-26 09:34:43 by hejingsru
[Gaussian] 【求助】下面的机理谁能提供个计算的思路 (4/504) bond1 2011-03-24 2011-03-26 00:22:22 by mchen10
[Gaussian] 【求助】急！！超极化率正负号的问题？ (0/320) A-303 2011-03-25 2011-03-25 16:37:32 by A-303
[Gaussian] 【求助】关于GV中小数点后位数的问题，求指点 (1/274) kingleaves 2011-03-25 2011-03-25 16:02:15 by pdce218
[Gaussian] 【求助】羧基负离子（离域pi键）的自旋多重度是1还是3 (3/1144) chenmisc 2011-03-25 2011-03-25 15:32:34 by chenmisc
[Gaussian] 【求助】G09进行荧光光谱计算的例子 出错 (5/1663) dgcrcat 2010-12-29 2011-03-25 11:23:26 by akikucoco
[Gaussian] （求助）CIS优化激发态构型好慢啊~！ (5/721) ducer001 2008-02-19 2011-03-25 10:49:39 by gmy1990
[Gaussian] 【求助】ASE(Aromatic stabilization energies)怎么计算？ (0/433) kongtingyue 2011-03-25 2011-03-25 09:24:07 by kongtingyue
[Gaussian] 【求助】谁能给个linux下能够让高斯作业一个一个完成的设置 (8/2149) jjww0001 2011-03-22 2011-03-24 17:48:56 by wxzsy
[Gaussian] 【求助】找过渡态    ( 1 2 ) (11/981) 314202528 2010-05-10 2011-03-24 16:38:42 by manson1998
[Gaussian] 【求助】Gaussian（Linux）计算提交问题 (6/2095) yangyanli_en 2011-03-21 2011-03-24 14:44:01 by 倚天舰
[Gaussian] 【求助】如果虚频的振动方向不是指向生成产物应该如何处理？ (0/331) ZCY2009 2011-03-24 2011-03-24 14:22:57 by ZCY2009
[Gaussian] 【求助】配合物计算 (2/471) kongtingyue 2011-03-23 2011-03-24 11:22:42 by manson1998
[Gaussian] 【求助】使用OPT=CalcAll,在哪里看最大力常数的数值？ (0/596) ZCY2009 2011-03-24 2011-03-24 09:46:55 by ZCY2009
[Gaussian] [关贴]此贴关闭 (0/224) gmy1990 2011-03-23 2011-03-23 20:50:24 by gmy1990
[Gaussian] 【求助】三组分中的2个物质的相互作用能计算(楼主取消求助) (2/306) s090604054 2011-03-23 2011-03-23 19:14:20 by s090604054
[Gaussian] 【求助】求静电势扫描具体方法！ (1/445) XYLF 2011-03-23 2011-03-23 17:17:57 by zhou2009
[Gaussian] 【求助】**** 结果能用吗？ (4/388) kongtingyue 2011-03-23 2011-03-23 15:09:23 by panyang811
[Gaussian] 【求助】linux高斯出错 (1/468) sdjgdu 2010-11-25 2011-03-23 14:13:27 by mengfc
[Gaussian] 【求助】这样的输出文件可用吗？ (0/422) kongtingyue 2011-03-23 2011-03-23 09:31:39 by kongtingyue
[Gaussian] 【求助】前线轨道 (0/217) sunlong650 2011-03-22 2011-03-22 18:35:24 by sunlong650
[Gaussian] 【求助】含有稀土元素和金属元素的体系一般用什么基组，谢谢！ (1/705) luckyheizi 2011-03-22 2011-03-22 17:31:36 by yjcmwgk
[Gaussian] 【求助】高斯计算中的一个问题 (1/337) liangyh 2011-03-22 2011-03-22 14:53:44 by jjww0001
[Gaussian] 【求助】如何计算有机化合物分子中各键的键能 (1/1800) sciencecn 2011-03-22 2011-03-22 10:21:55 by tiechong
[Gaussian] 【求助】Gaussian算AIM时报错：Irreparable ring damage: the gap cannot be bridged (4/795) xiaowandouer 2011-03-21 2011-03-22 10:14:41 by tiechong
[Gaussian] 【求助】紧急求助：一个有关原子亲和性的问题，只要回答就有金币，万分期待您的慷慨相 (2/511) wcszbd2008 2011-03-18 2011-03-22 00:26:57 by galaxyqtm
[Gaussian] 【调查】团簇类的文章有哪些国标刊物可以投啊？大家说说！ (4/637) LuPeng5366 2011-03-13 2011-03-21 20:24:36 by superdirac
[Gaussian] 【求助】热力学数据计算 (3/2742) gexiaojing 2009-08-13 2011-03-21 15:35:49 by 417233518
[Gaussian] 【求助】可以通过能量差排除某种物质对反应的影响吗 (5/853) 569480531 2011-03-19 2011-03-21 14:32:09 by 569480531
[Gaussian] 【求助】垂直激发能和绝热激发能有什么意义 (1/1448) shinee 2011-03-20 2011-03-21 14:18:14 by wsyg1986
[Gaussian] 【求助】基组问题 (6/764) 伟明 2011-03-21 2011-03-21 11:48:22 by 伟明
[Gaussian] 【求助】Erroneous write during file extend. write -1 instead of 4096 ? (2/1464) ludeng 2011-03-21 2011-03-21 09:37:06 by erylingjet
[Gaussian] 【求助】CuI的导带和价带 (0/234) liuna929 2011-03-20 2011-03-20 21:21:30 by liuna929
[Gaussian] 【求助】Linux下运行Gaussian03和gaussview失败 (1/464) wangchen8286 2011-02-25 2011-03-20 19:09:43 by conan3020
[Gaussian] 【求助】高斯计算时无缘无故中断的问题 (8/2272) star2010 2011-03-16 2011-03-20 17:22:12 by star2010
[Gaussian] 【求助】优化/频率计算出错，求指点 (0/349) 小白如水 2011-03-20 2011-03-20 12:41:05 by 小白如水
[Gaussian] 【求助】求助Gaussian09使用手册（中文） (3/1512) xiajiex 2011-03-18 2011-03-19 21:40:28 by woxiangfei
[Gaussian] 【求助】很小的虚频    ( 1 2 ) (10/1572) danyinggian 2011-03-15 2011-03-19 17:19:49 by jjww0001
[Gaussian] 【求助】谁能教我怎么写乙炔的分子说明，用虚原子写的。 (7/1220) dearmr 2011-03-18 2011-03-19 15:06:02 by dearmr
[Gaussian] 【求助】NBO的输出如何理解 (2/511) yangfan0818 2011-03-17 2011-03-19 09:06:35 by yangfan0818
[Gaussian] 【求助】如何计算一个物质哪个位点最容易反应 (3/1130) conan3020 2011-03-16 2011-03-19 08:48:34 by yangfan0818
[Gaussian] 【求助】不知道解决这个问题用什么软件比较好，比较简单 (3/658) ninggq 2011-03-18 2011-03-19 02:04:00 by mchen10
[Gaussian] 【求助】Ru常使用的基组 (2/680) hxtlc 2011-03-15 2011-03-19 00:28:32 by mchen10
[Gaussian] 【讨论】NHI-shift的计算模拟 (0/184) wxb711320 2011-03-18 2011-03-18 22:49:13 by wxb711320
[Gaussian] 【求助】如何用高斯计算一个分子中的某一部分HOMO和LUMO？ (7/3019) ggxxff123 2011-03-18 2011-03-18 20:58:51 by ggxxff123
[Gaussian] 【求助】请教大家一个优化的问题 (3/828) qzhaosdu 2011-03-17 2011-03-18 18:41:21 by chiweijie
[Gaussian] 【求助】求寻关于铀的基组 (2/558) tomlovejy 2011-03-17 2011-03-18 13:26:57 by 刘志凌
[Gaussian] 【求助】TDDFT方法优化激发态问题 (5/1500) xzxueren 2011-03-16 2011-03-18 13:08:05 by xzxueren
[Gaussian] 【求助】频率计算出错 (4/1195) zml2009 2011-03-14 2011-03-17 21:04:45 by zml2009
[Gaussian] 【求助】求助irc死循环的解决办法 (4/633) tiancj 2011-03-16 2011-03-17 15:17:18 by tiancj
[Gaussian] 【求助】irc结果和设置的过渡态结构没有变化？ (3/406) smartly 2011-03-16 2011-03-17 15:15:44 by dx357
[Gaussian] 【讨论】请问Gaussian软件可以计算分子的HLB值么 (7/1351) canghaike 2010-04-24 2011-03-17 15:07:42 by janetin
[Gaussian] 【求助】求TD方法的选择（波长发生了很大程度的蓝移） (2/424) A-303 2011-03-16 2011-03-16 23:05:42 by recoli
[Gaussian] 【求助】打开gaussview提示failed to locate.ini file in gaussian directory (1/7975) jchenah 2011-03-16 2011-03-16 22:08:57 by juejun_001
[Gaussian] 【求助】请教高手Au/TiO2{203}模型如何做？ (1/292) sunzhiguo 2011-03-15 2011-03-16 16:57:30 by lingznpmg
[Gaussian] 【求助】如何在chemdraw画出对映体，即得到手性分子的镜像结构啊 (0/10479) qinyuzhu5233 2011-03-16 2011-03-16 16:11:32 by qinyuzhu5233
[Gaussian] 【求助】All calculations were performed with (99 590) pruned grid (2/304) 刘志凌 2011-03-15 2011-03-16 16:01:45 by 刘志凌
[Gaussian] 【求助】帮我看看这个图怎么解释 (2/430) ww1987 2011-03-11 2011-03-16 10:46:56 by zhou2009
[Gaussian] 【求助】二阶非线性光学性质-求解及单位问题 (2/495) cxc521 2011-03-15 2011-03-15 22:13:01 by cxc521
11564100/116首页上一页9899100101102103下一页
相关版块跳转
查看