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[热点] 基金申报 zhailichao 2026-01-19 刚刚
[其他] [已完结]求助：尿嘧啶气相以及水溶剂下的吸收和发射光谱图 (0/223) CMLY 2012-03-22 2012-03-22 11:50:29 by CMLY
[其他] [已完结]M05-2X, 吸收光谱 (2/371) liuy062 2012-03-21 2012-03-22 07:46:07 by yumu0411
[量化图形 ] [已完结]如何购买chemcraft软件 (1/697) tandz 2012-03-21 2012-03-21 10:27:17 by lihb734
[Gaussian] [已完结][关贴]急求！！Gaussian 03 windows版 下载 (3/1534) shaoheng86 2012-03-21 2012-03-21 09:36:56 by 070241078
[Gaussian] [已完结][关贴]哪位大虾再提供下Gaussian 09 B01或更高版本的下载嘛 (0/341) qchem 2012-03-21 2012-03-21 09:18:53 by qchem
[Gaussian] [已完结][求助]高斯计算结束后弹出这个对话框是什么意思？？我是优化完苯酚时弹出的对话框。。 (0/418) gengdajiang 2012-03-20 2012-03-20 22:22:26 by gengdajiang
[Gaussian] [已完结]Oniom能量计算求教 (0/567) liuliuji 2012-03-20 2012-03-20 22:18:51 by liuliuji
[已完结]求助个量子力学的关于c-j系数的题 (0/273) xiaoxiaoyu886 2012-03-13 2012-03-20 22:18:35 by xiaoxiaoyu886
[量化新手 ] [已完结]量子化学计算 (3/588) chinasd.sl 2012-03-20 2012-03-20 17:10:27 by 070241078
[Gaussian] [已完结]TD方法对多重度的限定只适合闭壳层，开壳层的怎么做呢 (2/489) wjwang123 2012-03-19 2012-03-20 16:37:04 by tudoudigua
[Gaussian] [已完结]【求助】gaussian用PBC计算激发态 (0/348) mengsk 2012-03-11 2012-03-20 14:36:54 by mengsk
[Gaussian] [已完结]MP2能不能算Raman? (0/192) wangmanno1 2012-03-14 2012-03-20 14:35:24 by wangmanno1
[Gaussian] [已完结][求助]如何在guassian03中引入Lennad-Jones parameters? (0/217) hlq3175 2012-03-14 2012-03-20 14:34:27 by hlq3175
[NBO/AIM] [已完结]NBO计算时轨道电荷问题请教 (0/664) maoyt77 2012-03-11 2012-03-20 14:33:27 by maoyt77
[Linux应 ] [已完结][关贴]急需linux版的gaussian 输入文件来测试服务器 (1/529) 小虫迷 2012-03-20 2012-03-20 11:26:49 by huangda
[Gaussian] [已完结]分子优化总是出错，请大家帮忙 (5/1296) smalldog 2011-09-23 2012-03-20 07:07:37 by showcat
[Gaussian] [已完结]有关高斯自己输入的问题基组 (1/628) knesy 2012-03-19 2012-03-19 22:25:50 by lihb734
[Gaussian] [已完结]求计算紫外吸收光谱和荧光发射光谱的输入文件 (0/391) babylons 2012-03-19 2012-03-19 17:33:48 by babylons
[Gaussian] [已完结][关贴]linux计算得到chk文件gaussian转化为fchk文件出错 (评阅+10) (0/638) cfk580713 2012-03-19 2012-03-19 16:31:07 by cfk580713
[其他] [已完结]求助自由基供体最低激发态能量的计算！ (1/921) erinic 2012-03-19 2012-03-19 15:49:01 by erinic
[其他] [已完结]oniom方法的输入文件 (1/896) xujiajia 2012-03-19 2012-03-19 15:14:52 by xuhu_11
[量化新手 ] [已完结]What is the difference between NAO and ANO? (8/2032) luqing6879 2012-03-10 2012-03-19 13:41:33 by sobereva
[Gaussian] [已完结]求甲基丙烯酸甲酯偶极距 (4/712) jokeregg 2012-03-17 2012-03-19 10:42:30 by jokeregg
[Gaussian] [已完结]求教聚合物的结构优化和建模问题~~ (1/477) yanwuyu123 2012-02-01 2012-03-19 09:45:57 by damihu2011
[Gaussian] [已完结][关贴]高斯溶剂模型计算出错，望大家赐教！谢谢！ (评阅+30) (1/718) 飘逸313 2012-03-17 2012-03-18 13:20:09 by 飘逸110
[Gaussian] [已完结]优化结果的判断 (5/1289) crystalzjy 2012-02-22 2012-03-18 09:09:52 by 21018060
[量化新手 ] [已完结]求外文文献 (2/384) lixxxd 2012-03-16 2012-03-17 20:27:23 by lixxxd
[Gaussian] [已完结]想要计算Mulliken spin density需要加什么关键词 (2/562) 365tian 2012-03-15 2012-03-16 22:18:47 by 2446306169
[量化新手 ] [已完结]帮忙说说怎样容易找过渡态？ (8/2240) lixxxd 2012-03-14 2012-03-16 22:03:53 by lixxxd
[其他] [已完结]生物酶 (3/395) 0709436 2012-02-19 2012-03-16 16:07:33 by baodanzhang
[Gaussian] [已完结]【求助】NBO轨道指的是nbo电荷的分布情况吗？ (3/2622) loovfnd 2012-03-14 2012-03-16 10:27:20 by zhou2009
[Gaussian] [已完结]Gaussian优化出错，求助，谢谢 (8/1929) 2311248tfw 2012-03-14 2012-03-16 00:41:01 by 2311248tfw
[量化新手 ] [已完结]自旋多重度问题 (1/348) 泪之瞳 2012-03-15 2012-03-15 22:47:24 by viger87
[Gaussian] [已完结]计算一个簇模型时，被钴原子难住了～～求教。 (7/1496) ghcacj 2012-03-15 2012-03-15 22:06:25 by zhangmt
[Gaussian] [已完结]gaussian激发能和gamess的不一样？ (2/387) Roseshu 2012-03-15 2012-03-15 21:03:18 by lihb734
[HyperCh ] [已完结]2:1 配位，求平衡常数 100金币相送 (2/420) ntrdyb 2012-03-13 2012-03-15 20:34:55 by ntrdyb
[其他] [已完结]晶体数据库CCDC (5/3072) yxk8712 2011-08-05 2012-03-15 18:17:58 by boylc789
[Gaussian] [已完结]L502和L508如和解？ (3/895) tudoudigua 2012-03-14 2012-03-15 17:58:01 by chenlw
[Gaussian] [已完结]找过渡态 (7/1200) happy111839 2012-03-04 2012-03-14 20:47:02 by purplez
[已完结]在MS中用Gaussian模块计算，为什么老是失败 (2/1391) 秦巴农夫 2012-03-14 2012-03-14 17:41:18 by 秦巴农夫
[其他] [已完结]复试考结构啊，，怕 (1/270) 631198640 2012-03-14 2012-03-14 16:46:22 by 一起来化学
[Gaussian] [已完结]求助：Z矩阵的写法。。。 (2/1070) xrhinoceros 2012-03-13 2012-03-14 16:10:45 by 369793730
[ADF/Dal ] [已完结]急请同胞们帮忙 (5/678) liping888 2012-02-21 2012-03-14 14:07:54 by wntc
[Gaussian] [已完结][关贴]小女子关于Gaussian 的一些问题，初涉入此方面，请老虫们口若悬河发表意见。    ( 1 2 ) (19/2311) molly0711 2011-10-25 2012-03-14 14:03:10 by alpha.yang
[Gaussian] [已完结]溶剂效应和优化过渡态的问题    ( 1 2 ) (10/2440) ldzh0531 2011-12-10 2012-03-14 13:09:21 by 369793730
[Gaussian] [已完结][Fe(ttd)2(NCS)2]．H2O分子的 ccdc代码 (1/268) li643571748 2012-03-14 2012-03-14 11:02:02 by zhou2009
[Gaussian] [已完结][关贴]高斯运行l301出错，怎么解决 (9/5088) bird37 2012-03-14 2012-03-14 10:47:54 by meteoric30
[Gaussian] [已完结][关贴]双重结构 (1/294) bird37 2012-03-14 2012-03-14 10:24:13 by meteoric30
[Gaussian] [已完结]【求助】 [Fe(ttd)2(NCS)2]．H2O分子的 ccdc代码 (0/269) li643571748 2012-03-14 2012-03-14 09:42:59 by li643571748
[其他] [已完结]理论计算开路电压 (4/2304) wzmn-1987 2012-03-13 2012-03-14 07:40:36 by wzmn-1987
[ChemOff ] [已完结]如何用3D Chem画分子间氢键 (1/4604) vsl74 2011-12-20 2012-03-14 05:57:08 by 前世飞儿
[NBO/AIM] [已完结]怎么样用choose把CH3NH2分成两个unit (7/1277) kathy2008 2012-03-13 2012-03-13 22:19:22 by kathy2008
[Gaussian] [已完结]基组选择问题 (2/473) 秦巴农夫 2012-03-12 2012-03-13 21:56:15 by 秦巴农夫
[其他] [已完结]这种激发态扫描图是怎么做的（Linear interpolation step不知道具体是指什么）    ( 1 2 ) (16/2014) daiyulan85 2012-03-06 2012-03-13 20:36:02 by viger87
[Gaussian] [已完结]关于resolution-of-the-identity近似？ (2/816) suosuosky 2012-03-13 2012-03-13 10:38:01 by suosuosky
[Gaussian] [已完结]新手无脑问题，希望有人解答~谢谢！（句法错误） (6/1560) 黑狼鸟 2012-03-08 2012-03-13 09:59:10 by 黑狼鸟
[Gaussian] [已完结]用g03计算溶剂化效应时,出现了l502的错误,请高手指教 (4/1359) wazhutao 2012-02-23 2012-03-13 09:57:29 by wazhutao
[Gaussian] [已完结]请教pop=reg参数和布居分析的概念 (2/2807) huangda 2012-03-12 2012-03-13 09:52:37 by huangda
[ChemOff ] [已完结]用CHEM3D软件PM3理论水平计算分子轨道却无法显示轨道能量 (5/2686) xiaoxiao1990 2012-03-11 2012-03-12 17:06:48 by xiaoxiao1990
[Gaussian] [已完结]GAUSSIAN中eigenvalue following(EF)的算法 (5/1178) ludeng8710 2012-03-11 2012-03-12 11:43:55 by ldzh0531
[其他] [已完结]求助Li3BN2的熵值 和定压摩尔热容Cp 热膨胀系数 体积模量 (1/593) yhme-327 2012-03-05 2012-03-12 08:34:02 by yhme-327
[其他] [已完结]求，激发态计算，或者激发态动力学方向的文献推荐~ (0/290) zhangtianyun 2012-03-11 2012-03-11 19:26:36 by zhangtianyun
[Gaussian] [已完结]分子的总能量计算问题 (2/1219) woxiangfei 2012-03-11 2012-03-11 16:33:52 by yanrding
[Gaussian] [已完结][关贴]结构收敛与scf收敛的关系 (7/1685) ldzh0531 2012-03-05 2012-03-10 16:57:30 by yanrding
[Gaussian] [已完结]请问BSSE校正除了振动光谱（红外），还能校正紫外和荧光吗？ (1/264) NUPT 2012-03-08 2012-03-10 16:12:01 by yanrding
[Gaussian] [已完结]高斯模拟水溶液中分子相互作用 (1/732) 南方部落 2012-03-09 2012-03-10 09:51:54 by 南方部落
[Gaussian] [已完结][关贴]初级入门错误 求助 (5/1276) leospindrift 2012-03-09 2012-03-10 08:49:50 by djl2008d
[Gaussian] [已完结]关于稳定结构的计算，我遇到一个奇怪的现象 (3/1323) Captain-Jack 2011-08-12 2012-03-10 05:45:55 by Captain-Jack
[Gaussian] [已完结]Eu2+对应的电子亲和能是多少？ (7/960) ying110011 2012-03-06 2012-03-10 02:47:45 by mchen10
[Gaussian] [已完结]关于不同基组算不同原子的问题 (6/2082) daniell251 2012-03-05 2012-03-09 20:56:01 by ldzh0531
[Gaussian] [已完结]高斯对多分子体系的构型优化 (4/2541) starry99 2011-06-12 2012-03-09 17:28:51 by zhaochuanfan
[已完结]氢原子高斯基函数正交归一化！ (0/1146) itismineok 2012-03-09 2012-03-09 15:55:31 by itismineok
[Gaussian] [已完结][求助]有关guassian view 画图 (7/2155) hlq3175 2012-03-03 2012-03-09 13:35:22 by hlq3175
[Gaussian] [已完结]高斯计算出错，如何看错在哪儿 (5/1846) duchunmei 2012-03-08 2012-03-09 11:21:20 by duchunmei
[Gaussian] [已完结]gaussian09中oniom计算结果用cubegen处理fchk文件出错 (0/1115) chinayhb 2012-03-09 2012-03-09 09:41:13 by chinayhb
[Gaussian] [已完结]NBO 电荷总数不为零 (3/1477) muxiachuixue 2012-02-17 2012-03-09 09:37:09 by quantumor
[Gaussian] [已完结]计算旋转能垒用势能面扫描之后还用找过渡态吗？我是新手，希望大家给与帮助。[/font] (3/1566) 梦话 2012-03-07 2012-03-09 08:30:04 by aimonkey
[Gaussian] [已完结]高斯中标准生成焓的求法 (1/2348) 兰亭の序 2011-11-03 2012-03-09 07:23:38 by simon_hwang
[量化新手 ] [已完结]求教：计算的HOMO LUMO轨道能量值是相对值吗？参考标准是？ (1/1717) zhangj598 2011-08-22 2012-03-08 20:37:27 by zhou2009
[Gaussian] [已完结]Gaussian中计算anharmonic freq的步骤 (0/907) fatpig8832 2012-03-08 2012-03-08 19:01:51 by fatpig8832
[其他] [已完结]分子反应动力学计算的收敛问题 (0/193) szp11 2012-03-08 2012-03-08 15:02:02 by szp11
[Gaussian] [已完结]gauss软件 (3/770) xihuanhuan 2012-03-05 2012-03-08 11:04:43 by xihuanhuan
[其他] [已完结]请问这种图如何划？ (0/272) jbsxh 2012-03-07 2012-03-08 10:58:35 by jbsxh
[Gaussian] [已完结]使用GaussView 中的PBC 进行NaCl晶体模拟 (0/761) DHY19860208 2012-03-07 2012-03-08 10:57:57 by DHY19860208
[Gaussian] [已完结]气相中的优化和真空中的优化是一样的吗？ (7/1185) linyanglin 2011-06-11 2012-03-08 06:50:10 by aimonkey
[Gaussian] [已完结]电子亲和能怎么为负的    ( 1 2 ) (11/2312) 婷婷-啦啦 2012-03-05 2012-03-07 21:32:41 by 350735697
[Gaussian] [已完结]电子亲和力与配位数的关系 (1/325) zhxiaotai 2012-03-07 2012-03-07 17:45:39 by sobereva
[Gaussian] [已完结]一个环氧化反应的放热情况，谢谢了 (9/1725) randeqiang001 2012-03-05 2012-03-07 17:16:08 by zhangmt
[Gaussian] [已完结]使用MP2方法算两分子复合物单点能和频率时的link108错误 (4/1218) dami251 2012-03-01 2012-03-07 14:48:16 by dami251
[Gaussian] [已完结]求高手，单重激发态和三重激发态能级的计算方法！ (1/1303) henanzhangya 2012-03-06 2012-03-06 13:33:00 by kanhaifeng
[其他] [已完结]请问我要计算两个分子之间的相互作用，我想固定其中一个分子 (8/1466) woxiangfei 2012-03-04 2012-03-06 11:00:53 by hrbj999
[Linux应 ] [已完结]求支持SATA硬盘的CenTos系统版本号    ( 1 2 ) (17/1571) swustxxl 2012-03-02 2012-03-06 09:25:03 by abbott
[量化新手 ] [已完结]求助有多余电荷体系的高斯计算，谢谢！ (0/367) 千千霏 2012-03-05 2012-03-05 21:04:51 by 千千霏
[Gaussian] [已完结]将一个原子装入一个笼状分子，如何优化 (5/1079) wjwang123 2012-03-03 2012-03-05 20:16:18 by ldzh0531
[量化图形 ] [已完结]关于图形的取点问题，急急急！在线等 (2/480) yarmiay 2012-03-03 2012-03-05 12:16:36 by zhangmt
[量化新手 ] [已完结]关于IRC方面的问题请教高手指点 (2/348) xzb328 2012-03-02 2012-03-05 09:06:58 by xzb328
[Gaussian] [已完结]用Gaussian计算中间体，选择其中的那种方法比较好？ (0/623) landsky 2012-03-02 2012-03-05 09:06:40 by landsky
[Gaussian] [已完结]-bash-3.2$怎么变回成name@cat$ (1/407) sunzhiguo 2012-02-24 2012-03-04 13:34:17 by tangk_2011
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