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[热点] 基金申报 zhailichao 2026-01-18 刚刚
[Gaussian] [已完结]考虑溶剂效应时是重新优化还是直接在气相结果上算单点    ( 1 2 ) (12/1723) liuzhengjun0427 2012-02-12 2012-09-15 19:26:55 by sobereva
[Gaussian] [已完结]这些 gaussian的操作命令都什么意思啦~    ( 1 2 ) (10/2217) lxhlxh052c 2012-09-14 2012-09-15 18:53:03 by lxhlxh052c
[Multiwfn] [已完结]急急急！高斯生成不了wfn文件怎么办 (7/3826) zyr3365754 2012-09-13 2012-09-15 18:48:51 by sobereva
[Multiwfn] [已完结]如何用Multiwfn软件做出P DOS? (4/1632) Miracle922 2012-09-14 2012-09-15 17:12:42 by Miracle922
[其他] [已完结][关贴]帮忙下几篇文献，万分感谢 (1/257) huosuhong 2012-09-15 2012-09-15 11:58:46 by 1maomao
[Gaussian] [已完结]对C O N原子可以用Lanl2dz基组吗    ( 1 2 ) (14/3124) hxr8086 2011-05-08 2012-09-15 07:41:20 by huaiyu.1988
[ADF/Dal ] [已完结]ADF下载不了 (6/669) lei234 2012-05-22 2012-09-14 17:03:21 by wozecheng
[Gaussian] [已完结]重金属元素基组问题 (5/1394) huosuhong 2012-09-13 2012-09-14 16:43:58 by sobereva
[Gaussian] [已完结][关贴]提取晶体结构进行优化 (2/1128) 笨笨熊2号 2012-09-11 2012-09-14 12:13:03 by ZJboy
[HyperCh ] [已完结]运行nwchem时生成了一些.mat格式的文件 (0/551) wangcui2011 2012-09-12 2012-09-14 09:42:38 by wangcui2011
[Gaussian] [已完结]新手G03计算过程中出错，请各位指教！ (0/536) 天堂地狱之间 2012-09-13 2012-09-13 18:48:10 by 天堂地狱之间
[Gaussian] [已完结]计算的吸收光谱出现异常, 附计算结果. (1/431) senen 2012-09-13 2012-09-13 16:17:19 by loovfnd
[Gaussian] [已完结]求助，高斯中的Mulliken电荷 (0/1179) 素年锦时111 2012-09-13 2012-09-13 15:26:51 by 素年锦时111
[其他] [已完结]有关于硼氢化钠还原的温度 (2/2361) 入海飞龙 2012-08-24 2012-09-13 14:03:36 by 小胜科研室
[Gaussian] [已完结]CCSD[T] (6/1696) xxjiang 2012-09-11 2012-09-13 09:55:52 by liqx
[Gaussian] [已完结]焓熵值怎么查询？ (1/1920) zhoulm338 2012-09-11 2012-09-12 06:17:15 by liucg407
[Gaussian] [已完结]超极化率的输出 (2/303) xxjiang 2012-09-11 2012-09-11 20:40:55 by xxjiang
[Gaussian] [已完结]分子轨道本征值 (5/703) 312080310 2012-09-10 2012-09-11 20:00:44 by lishijunzong
[Gaussian] [已完结]平均电离能图怎么做？ (1/755) 312080310 2012-09-11 2012-09-11 18:10:43 by sobereva
[Gaussian] [已完结][关贴]求助高斯计算后处理的一个细节问题 (7/1202) oneil 2012-09-10 2012-09-11 17:06:18 by yjcmwgk
[Gaussian] [已完结]高斯计算请教 (2/643) NANA_1986 2012-08-28 2012-09-11 14:36:27 by fhuanlyq
[Gaussian] [已完结]自定义基组 (3/543) xxjiang 2012-09-10 2012-09-11 13:40:14 by nyzhaoyin
[量化新手 ] [已完结]急求专家帮助 (0/194) gonghj 2012-09-11 2012-09-11 09:34:46 by gonghj
[Gaussian] [已完结]计算SEM-HCl的一个构型，算到6-31g就算不下去了！？ (0/211) zj2012 2012-09-10 2012-09-10 17:01:42 by zj2012
[其他] [已完结]共价键键能如何算 (0/1481) hujianxiangrian 2012-09-10 2012-09-10 15:46:18 by hujianxiangrian
[Gaussian] [已完结]电场的定义 (3/343) xxjiang 2012-09-09 2012-09-10 14:27:37 by xxjiang
[Molpro/ ] [已完结]molpro H原子的caspt2怎么算啊！ (2/724) zm_tbw 2012-09-10 2012-09-10 11:40:46 by zm_tbw
[其他] [已完结]就是氧原子上的孤对电子向铜原子的空轨道的反馈，叫做什么 (7/1137) knesy 2012-09-06 2012-09-10 10:37:09 by knesy
[Gaussian] [已完结]g09中优化构型的能量如何表示 (7/2083) 幸福男人 2012-04-30 2012-09-10 05:35:44 by sesy
[Molpro/ ] [已完结]请教一个基组的问题 (3/796) lee-town 2012-09-07 2012-09-09 22:44:05 by wangf44
[Gaussian] [已完结]高斯计算证明阴离子π作用 (1/792) 佳佳8905 2012-09-07 2012-09-09 15:03:45 by 思雨G十年
[Gaussian] [已完结]高斯做IRC计算突然断电，来电后该如何接着算？ (1/1157) 虎毛 2012-09-08 2012-09-09 14:08:58 by taoyunwen
[Gaussian] [已完结]激发态计算 算死了 请大家帮我看看 谢谢 (4/685) lty_198211 2012-09-06 2012-09-09 10:39:55 by 左手疗伤
[Gaussian] [已完结]MP4计算超极化率 (4/547) xxjiang 2012-09-07 2012-09-09 08:56:05 by xxjiang
[Gaussian] [已完结]含频超极化率的输出 (6/627) xxjiang 2012-09-04 2012-09-09 08:03:40 by 思雨G十年
[Gaussian] [已完结]mp2报错    ( 1 2 ) (19/1820) daniell251 2012-09-08 2012-09-09 02:09:32 by daniell251
[Gaussian] [已完结]enonly和doublenumer (0/245) xxjiang 2012-09-04 2012-09-07 19:12:15 by xxjiang
[HyperCh ] [已完结]nwchem的DNTMC模块 (0/622) dfjk-123 2012-09-07 2012-09-07 19:11:53 by dfjk-123
[Gaussian] [已完结]关于单参考态和多参考态的问题 (0/1066) liangshash 2012-09-06 2012-09-07 19:11:35 by liangshash
[Gaussian] [已完结]Gaussian输出文件部分内容含义 (0/816) renren123123 2012-09-05 2012-09-07 19:11:05 by renren123123
[Gaussian] [已完结]怎么读电荷 (5/603) chaowen1314 2012-09-06 2012-09-07 10:54:14 by luolun2008
[Gaussian] [已完结]如何进行不同温度的频率分析 (1/600) zhoulm338 2012-09-05 2012-09-07 09:58:03 by hlq3175
[HyperCh ] [已完结]nwchem 运行出错：ga_get2eri: cannot allocate scr 2 (2/825) wangcui2011 2012-04-16 2012-09-07 07:58:24 by wangcui2011
[HyperCh ] [已完结]急求nwchem应用实例    ( 1 2 ) (11/2488) wangcui2011 2012-03-15 2012-09-07 07:54:54 by wangcui2011
[Gaussian] [已完结]linux 系统下的高斯09 如何编写并提交 批处理文件 (7/4478) lijing00011 2011-05-18 2012-09-07 06:44:59 by ttwwjj
[Gaussian] [已完结]gaussian CASSCF算单点 (0/332) liangshash 2012-09-05 2012-09-06 19:02:58 by liangshash
[ADF/Dal ] [已完结][关贴]DALTON aborted because wave function not converged！dalton计算出错 (0/380) dinghj2010 2012-09-04 2012-09-06 19:02:34 by dinghj2010
[Gaussian] [已完结]Linux和windows下gaussian的批处理 (2/1270) ttwwjj 2012-09-06 2012-09-06 17:42:14 by gongxd325
[Gaussian] [已完结]求高手帮忙！高斯计算出错，Diagonalization in DiagDN failed (2/3217) 阡陌蔓 2012-09-04 2012-09-06 15:15:39 by 阡陌蔓
[Gaussian] [已完结]硝基-NO2分子结构是什么样的？ (0/3354) hongsemenghuan 2012-09-06 2012-09-06 14:32:03 by hongsemenghuan
[Gaussian] [已完结]关于stable稳定性计算问题 (5/1454) jdztcxy 2011-06-07 2012-09-06 12:46:18 by 杨寻
[Gaussian] [已完结]用PED计算分析拉曼峰 (6/1210) yangwenpeng 2012-09-04 2012-09-06 10:54:28 by yangwenpeng
[Gaussian] [已完结]怎么区分分子轨道的“内价”“外价” (1/357) hjzhang237 2012-09-06 2012-09-06 10:34:20 by yjcmwgk
[Gaussian] [已完结]分子说明部分 (1/302) xxjiang 2012-09-05 2012-09-06 10:06:08 by ZJboy
[Gaussian] [已完结]激发态动力学模拟 (2/498) xuefangyu09 2011-09-30 2012-09-06 08:51:04 by xuefangyu09
[Gaussian] [已完结]【求助】配置高斯计算服务器选择cpu至强E5系列还是X5660呢 (2/2679) 阿泰斯特 2012-09-05 2012-09-05 22:15:01 by 小坚同学
[Gaussian] [已完结]输入文件错误原因 (1/1467) 晨曦2009127 2012-09-05 2012-09-05 21:25:52 by 思雨G十年
[量化图形 ] [已完结]这种图用什么软件画的 (1/539) wjwang123 2012-06-22 2012-09-05 17:03:25 by heyo_123
[Gaussian] [已完结]请高手赐教 (7/559) wuyoung 2012-09-04 2012-09-05 16:57:13 by luolun2008
[Gaussian] [已完结]GaussianView内坐标格式的输入文件解释和QST2问题? (7/1776) 泊轩涯 2012-08-30 2012-09-05 15:08:41 by 泊轩涯
[Gaussian] [已完结]Error termination via Lnk1e in C:\G09W\l510.exe (2/1067) 啸月天狼 2012-08-25 2012-09-05 12:04:43 by 啸月天狼
[量化图形 ] [已完结]求助，急急急！！！ (3/539) 佳佳8905 2012-09-04 2012-09-05 11:12:40 by 佳佳8905
[Gaussian] [已完结]请问ccsd(t)/cc-pvtz水平的零点能校正因子 (评阅-10) (2/436) yaoqian0503 2012-08-30 2012-09-05 09:11:12 by yaoqian0503
[Gaussian] [已完结]计算机群上运行gaussian (1/189) xxjiang 2012-09-05 2012-09-05 09:04:06 by liuhuisfp
[NBO/AIM] [已完结]NBO分析 (7/1493) phbgp 2012-09-02 2012-09-04 23:28:13 by sobereva
[量化图形 ] [已完结]有哪个软件可以把三维分子结构转换成二维结构式？ (2/1295) huangshp 2012-09-03 2012-09-04 15:48:29 by sobereva
[Gaussian] [已完结]帮忙分析下高斯错误 (0/225) lei234 2012-09-04 2012-09-04 15:18:22 by lei234
[Gaussian] [已完结]高斯计算质子转移 (8/1523) 78494428 2012-09-03 2012-09-04 11:32:21 by 78494428
[Gaussian] [已完结]高斯l123错误 (0/950) lei234 2012-09-04 2012-09-04 08:42:11 by lei234
[Gaussian] [已完结][关贴]优化结构，如何加强收敛    ( 1 2 ) (13/2442) luyating2005 2012-06-19 2012-09-04 06:14:13 by ZZU2011
[Gaussian] [已完结]Inaccurate quadrature in CalDSu。怎么回事 (1/3506) juan_chong 2012-09-03 2012-09-03 21:54:12 by beefly
[Gaussian] [已完结]B3LYP-D在高斯提交文件的关键词写法？ (6/1271) sparkhsl 2012-09-02 2012-09-03 19:29:44 by xxjiang
[Gaussian] [已完结]frequency interpolation problem by using polyrate (0/258) pony3532687 2012-09-03 2012-09-03 15:24:54 by pony3532687
[Gaussian] [已完结]ONIOM 显性溶剂 优化出错 (0/510) mengyan142 2012-09-03 2012-09-03 12:06:12 by mengyan142
[Gaussian] [已完结]求助-吸电子基团使HOMO降低该如何解释？ (5/2507) 德布罗意F 2012-09-01 2012-09-03 08:44:35 by zhou2009
[Gaussian] [已完结]基组自定义 (7/695) xxjiang 2012-08-31 2012-09-02 21:41:42 by xxjiang
[Gaussian] [已完结]求利用gaussian中的casscf方法优化自由基激发态构型的步骤！ (0/790) vividelife 2012-09-02 2012-09-02 21:15:10 by vividelife
[Gamess/ ] [已完结]gamess计算casscf输入文件模版，重金！ (0/687) vividelife 2012-09-02 2012-09-02 20:54:25 by vividelife
[Gaussian] [已完结]配合物的吸收光谱问题 (0/315) 德布罗意F 2012-09-02 2012-09-02 19:25:32 by 德布罗意F
[Gaussian] [已完结]sdd+2f如何写？ (0/260) zbb1223 2012-09-02 2012-09-02 00:55:34 by zbb1223
[Gaussian] [已完结]怎么算HOMO和LUMO的重心？ (5/703) huangshp 2012-08-30 2012-09-01 20:40:54 by sobereva
[Turbomo ] [已完结]ORCA BrokenSym 多核体系设置 (2/640) lsc84 2012-08-30 2012-09-01 15:17:27 by lsc84
[Gaussian] [已完结]算小分子在介电常数=4时的能量，关键词怎么设置？ (1/468) lsylsylsy 2012-08-29 2012-09-01 13:16:20 by agent99
[量化新手 ] [已完结][关贴]请教高手指点一下，怎么用ChemDraw作一个环形的循环反应历程 (2/1094) duchunmei 2012-08-31 2012-09-01 08:19:45 by duchunmei
[Gaussian] [已完结]计算反应路径 (8/2532) 至秦helen 2012-06-14 2012-09-01 08:00:00 by ZZU2011
[Gaussian] [已完结]gaussian频率矫正的原因 (2/1042) shuo2008 2012-08-27 2012-09-01 05:41:45 by beefly
[Gaussian] [已完结]求帮忙计算 本人不会    ( 1 2 ) (12/864) bang881029 2012-08-28 2012-08-31 21:48:47 by bang881029
[Gaussian] [已完结]gaussian 基组的读取 (0/194) xxjiang 2012-08-29 2012-08-31 19:28:08 by xxjiang
[Gaussian] [已完结][关贴]两个过渡态反应的速率常数计算 (0/230) 至秦helen 2012-08-29 2012-08-31 19:23:10 by 至秦helen
[量化新手 ] [已完结]求助关于各种构象所占比例的计算问题 (0/939) furoc 2012-08-24 2012-08-31 19:22:48 by furoc
[Gaussian] [已完结]轨道的具体表示 (7/1024) xxjiang 2012-08-30 2012-08-31 11:16:30 by xxjiang
[其他] [已完结]求ICSD查询 495-18-1 (0/300) 蛛司马迹 2012-08-28 2012-08-31 09:05:36 by 蛛司马迹
[HyperCh ] [已完结]中子的线衰减系数 (0/1925) liuzili 2012-08-30 2012-08-31 09:03:46 by liuzili
[Gaussian] [已完结][关贴]求Gaussian 09 C01 revision for linux? (1/454) liweiyi123456 2012-08-13 2012-08-31 09:03:02 by yjcmwgk
[Gaussian] [已完结][关贴]分子坐标取向问题 (1/289) nwwolfchj 2012-08-30 2012-08-31 01:47:48 by nwwolfchj
[文章故事] [已完结]Two-dimensional crystallization 文献 (1/436) dou448708915 2012-07-30 2012-08-30 19:49:06 by shialchemy
[量化新手 ] [已完结]求法关于 用MS计算石墨烯的文献 (0/339) cjl1761 2012-08-07 2012-08-30 19:48:00 by cjl1761
[Gaussian] [已完结]Gaussian计算过渡态，温度压强设置 (0/1053) DHY19860208 2012-08-09 2012-08-30 19:47:24 by DHY19860208
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