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[热点] 为什么nbs上溴 没有产物点出现呢 棉花糖骆驼 2026-01-26 刚刚
[Gaussian] [已完结]请问Gaussian中的OUT文件中绝对热焓变怎么求？ (0/406) iamlongwei 2012-02-08 2012-02-08 16:20:07 by iamlongwei
[Gaussian] 做IRC跟踪时，出现 Logic error in SftOpn (0/338) sch 2012-02-08 2012-02-08 11:38:08 by sch
[量化新手 ] [已完结][关贴]D原子（氘）取代H的问题 (2/675) hedonistful 2012-02-07 2012-02-08 07:43:47 by yumu0411
[Gaussian] [已完结]高斯计算有句警示不懂，求助！ (5/963) 饭饭316 2012-02-06 2012-02-07 21:30:14 by 饭饭316
[量化新手 ] 帮忙翻译审 (2/417) s090604054 2012-02-07 2012-02-07 20:03:57 by gmy1990
[Gaussian] gaussian与有机合成的组合 (37/2640) yumu0411 2012-01-08 2012-02-07 17:40:26 by yumu0411
[ADF/Dal ] [已完结]计算结合能和稳定化能是一回事吗？有什么不同吗? (2/655) sangym 2012-01-04 2012-02-07 14:15:29 by sangym
[Linux应 ] 开辟【集群配置与管理】分类的讨论 (0/284) cenwanglai 2012-02-07 2012-02-07 09:48:35 by cenwanglai
[Gaussian] [已完结]gaussian算非谐性出问题 (1/706) xixi1007 2012-02-03 2012-02-07 05:27:24 by mchen10
[Gaussian] [已完结]Gaussian计算有错无法进行 (0/303) undergoer 2012-02-06 2012-02-06 18:16:06 by undergoer
[Gaussian] [已完结]使用 AUG-cc-pV6Z基组计算，出现错误。    ( 1 2 ) (10/1379) zhangguangping 2012-02-05 2012-02-06 09:55:42 by abbott
[Gaussian] [已完结]高斯运算出错，求大神指点迷津。。 (0/418) 句定定 2012-01-30 2012-02-06 08:32:01 by 句定定
[Gaussian] [已完结]gaussian NBO计算出错，提示Subroutine NAOANL... (0/600) mcv 2012-02-04 2012-02-06 07:45:50 by mcv
[Gaussian] [已完结]pcm 能量分析 --往大家能帮忙解答下。万分感谢 (0/224) liyongxiu 2012-02-04 2012-02-06 07:44:42 by liyongxiu
[其他] 本科课本上那种用“单电子单轨道单重激发”来解释紫外光谱是彻底的伪科学    ( 1 2 ) (10/2261) 鱼妃 2012-02-04 2012-02-06 00:39:01 by laser2000
[量化新手 ] 【求助】如何读取输出文件中的键级 (4/2073) Hansongtao 2010-11-18 2012-02-05 17:52:41 by s090604054
[量化新手 ] [已完结][关贴]请问the Wiberg bond orders 如何计算 (0/356) s090604054 2012-02-05 2012-02-05 15:03:30 by s090604054
[量化新手 ] [已完结][关贴]量子化学中the Wiberg bond orders 是什么意思 (评阅-5) (1/1635) s090604054 2012-02-05 2012-02-05 12:10:21 by oyljw
[Gaussian] [已完结]卟啉 收敛难    ( 1 2 3 ) (21/778) slay3 2012-02-02 2012-02-05 11:38:44 by slay3
[ADF/Dal ] ADF2012 released, major update ADF software suite, from Stan (1/1222) syding1531 2012-02-04 2012-02-04 23:28:39 by cuiyoutian88
[Gaussian] [已完结]做Gaussian计算用的电脑配置 (5/2280) furoc 2012-02-04 2012-02-04 21:24:58 by sobereva
[ADF/Dal ] 如何在ADF中使用片断 (1/416) naya221 2011-12-08 2012-02-04 17:31:58 by syding1531
[ADF/Dal ] ADF 运行出错，求解？ (2/2101) naya221 2011-12-08 2012-02-04 17:09:17 by syding1531
[文章故事] Poetry by Ronald Hoffman (2/601) cavediger 2012-02-02 2012-02-04 16:42:07 by realac
[Gaussian] [已完结]计算路径错在哪里 (4/874) chaowen1314 2012-02-02 2012-02-03 17:28:04 by chaowen1314
[其他] [已完结]电脑Linux用什么系统？    ( 1 2 ) (13/2481) nwwolfchj 2011-05-18 2012-02-03 16:40:10 by jewelseeker
[Gaussian] [已完结]求助：在cluster中怎么对计算节点进行分配 (6/1078) vallen 2011-10-19 2012-02-02 09:56:41 by zhangguangping
[Gaussian] gaussian的linux系统 (6/992) skwang 2012-01-09 2012-02-02 01:23:45 by souledge
[ChemOff ] [已完结]chem3d里面默认小数点后只有一位 (0/297) nyzhaoyin 2012-02-01 2012-02-01 13:22:14 by nyzhaoyin
[量化图形 ] [已完结]linux下有类似chemdraw chemoffice的软件吗    ( 1 2 ) (13/2404) nyzhaoyin 2012-01-30 2012-01-31 21:41:38 by nyzhaoyin
[Linux应 ] 总算吧linux jabref弄好了 (评阅+2) (1/838) nyzhaoyin 2012-01-31 2012-01-31 20:05:18 by xuxm03
[其他] 雷鸣之声：回到学校了！！ (评阅+2) (7/1131) yjcmwgk 2012-01-30 2012-01-31 09:56:34 by Blake2010
[其他] 选题很重要啊 (1/396) yjcmwgk 2012-01-30 2012-01-30 20:57:41 by 见证2011
[量化图形 ] [已完结]这文章中的TOC什么软件弄出来的？ (1/1155) loovfnd 2011-12-29 2012-01-30 19:39:38 by 雨晨田木
[量化新手 ] [已完结]电子光谱 (1/293) 云罗 2011-12-30 2012-01-30 19:38:58 by 云罗
[Gaussian] [已完结]用Gusssum做molecular orbital contribution用的是那种电荷分布呀？是muliken电荷么？ (2/489) tangss1981 2012-01-11 2012-01-30 16:56:35 by yjcmwgk
[Gaussian] [已完结][关贴]chemoffice优化后的用Gaussian就出错 (2/758) 549536348 2012-01-06 2012-01-30 11:28:04 by scottfreedom
[Gaussian] [专家] 有趣的Gaussian程序广告 (评阅+6) (8/1236) beefly 2012-01-28 2012-01-30 01:43:04 by lee-town
[Linux应 ] [已完结]求助一个简单的脚本 (4/1067) yaowenzhi 2012-01-27 2012-01-29 16:36:37 by yaowenzhi
[Gaussian] [已完结]这个图是怎么做的啊 (8/1105) lyc2007 2012-01-25 2012-01-29 10:05:32 by 奔鲨
[其他] [已完结]有谁知道4-氨基-1,8-萘酰亚胺在甲醇溶剂中的最大吸收波长（实验值）？谢谢 (2/348) qinyuzhu5233 2012-01-27 2012-01-28 07:37:53 by guojialh
[其他] [已完结]化学物理期刊 (2/367) janet466158 2011-12-28 2012-01-27 17:38:40 by janet466158
[Gaussian] [已完结]CCSD(T)计算结果提问 (1/314) yaowenzhi 2012-01-24 2012-01-27 11:56:31 by nyzhaoyin
[Gaussian] 直接用优化所得的能量计算活化能与做单点能计算后所得能量计算，两者差距能有多大？ (1/899) beyondjun 2011-12-28 2012-01-26 22:14:37 by nyzhaoyin
[量化新手 ] [已完结]请牛人帮忙计算一下苯酚和邻氯苯酚这两种物质电离态和非电离态苯环上的电子云密度 (0/337) angelsh 2012-01-11 2012-01-26 20:08:52 by angelsh
[其他] 给量化版增加人气，散金230    ( 1 2 3 4 5 6 .. 7 ) (评阅+5) (326/3204) yjcmwgk 2011-12-30 2012-01-26 20:07:25 by 小红豆
[其他] 好容易有机会上网了，冒个泡 (评阅+5) (2/310) coolrainbow 2012-01-20 2012-01-26 20:06:34 by yjcmwgk
[Turbomo ] [已完结]orca引入外部电荷文件的计算 (0/634) astringent 2012-01-11 2012-01-26 20:06:18 by astringent
[Gaussian] [已完结]高斯能够用SM6这种溶剂模型么？ (0/170) chenxiankai 2012-01-06 2012-01-26 19:59:20 by chenxiankai
[Gaussian] [已完结]各位大神！请教一下CP校正中的能量问题 (0/211) lion0528 2012-01-13 2012-01-26 19:57:38 by lion0528
[Gaussian] [已完结]VOLUME 关键字是否可计算金属原子及离子的体积 (1/504) XYLF 2012-01-19 2012-01-26 17:42:26 by sobereva
[Gaussian] 如何运用AIMALL判定体系内是否存在氢键 (2/448) amanda0_0ma 2012-01-17 2012-01-26 16:19:32 by sobereva
[Gaussian] [关贴]RDFT和UDFT的单重态能量一样 (2/936) tiechong 2012-01-25 2012-01-26 11:49:55 by wangth0921
[Gaussian] [已完结]opt时能量震荡怎么解决 重新求助 (4/957) nyzhaoyin 2012-01-25 2012-01-26 10:04:53 by yoghurt117
[Gaussian] [已完结]delete    ( 1 2 ) (VIP≥65535)(12/285) xiaopengs 2011-11-11 2012-01-25 19:32:41 by xxjiang
[Gamess/ ] [已完结]有熟悉cclib method的吗 (0/370) fwang2011 2011-12-28 2012-01-25 18:56:31 by fwang2011
[Gaussian] [已完结]乳酸对应体的pKa不一样是哪篇文章说的 (3/911) xmc212 2012-01-21 2012-01-24 10:57:12 by coolrainbow
[Gaussian] [已完结]求助 关于scan 的虚原子位置 (1/623) daiyulan85 2012-01-04 2012-01-24 09:53:42 by XYLF
[Gaussian] 关于紫外计算 (1/344) 461018249 2012-01-15 2012-01-23 10:40:30 by ter20
[NBO/AIM] We lose bader???    ( 1 2 ) (12/1222) hamedchegini 2012-01-18 2012-01-23 09:31:38 by 任创
[Gaussian] 跃迁偶极矩的nstate到底是那几个根？ (0/377) ilxmc 2012-01-06 2012-01-22 17:08:23 by ilxmc
[其他] quantum chemistry, theoretical chemistry 和 computational chemistry (3/1061) kerro 2011-12-27 2012-01-22 17:02:51 by 雨晨田木
[量化新手 ] [已完结]求助Rb原子、YbF分子跃迁频率 (6/1408) raul 2012-01-18 2012-01-21 19:13:04 by beefly
[量化新手 ] 精华I:  请各位量化同仁在科研的时候注意身体健康    ( 1 2 3 ) (103/8271) yjcmwgk 2010-11-15 2012-01-20 13:38:11 by 二师兄
[Gaussian] [已完结]opt时能量震荡怎么解决 (7/1291) nyzhaoyin 2012-01-19 2012-01-20 11:21:32 by nyzhaoyin
[量化图形 ] 【求助】我在设置基组6-31G*时，找不到上边的“ * ”怎么办    ( 1 2 ) (15/1678) tangbaowei 2010-07-16 2012-01-19 12:17:22 by nyzhaoyin
[Gaussian] [已完结]PCM计算，得不到与文献类似的值 (3/911) Roseshu 2012-01-13 2012-01-18 22:00:05 by Illusionist
[Gaussian] [已完结]5S4P3D基组输入求教 (2/287) 172304 2012-01-15 2012-01-18 20:25:33 by nyzhaoyin
[Gaussian] [已完结]H-H距离多近算是排斥，各位请教一下啊 (6/931) zhangji3013 2012-01-16 2012-01-18 16:49:05 by zhangji3013
[其他] 昨天晚上梦见自己发了一篇JACS，还是反应方面的 (12/1245) 雨晨田木 2012-01-17 2012-01-18 15:48:37 by biaoxuetj
[Gaussian] [已完结]气态结构的溶剂化，还是溶剂模型中优化？ (3/1704) zhangji3013 2012-01-17 2012-01-18 11:56:45 by jyzhao1981
[Gaussian] [已完结]催化剂是否一定能降低反应的活化能？ (9/2041) xiaowandouer 2012-01-15 2012-01-17 17:06:33 by xiaowandouer
[Gaussian] 关于Gaussian输出文件无法(正确)给出电子态(electronic state) 的解决办法 (2/1137) Miracle922 2012-01-11 2012-01-17 13:35:05 by hlq3175
[Gaussian] 如何让irc曲线继续往前走 (2/710) takeeasy123 2012-01-12 2012-01-17 13:32:43 by takeeasy123
[Gaussian] 关于量化计算写文章投稿的问题 (14/2449) liuliuji 2012-01-15 2012-01-17 12:50:11 by wangth0921
[Gaussian] [已完结]求助含Cu体系过渡态能量比较-急 (0/302) zhuangshl 2012-01-10 2012-01-16 21:47:38 by zhuangshl
[Gaussian] [已完结]如何判断分子Electron-Deficient or Electron-rich? (6/1546) tandz 2012-01-12 2012-01-16 20:09:54 by tandz
[Gaussian] [已完结]结构优化过程中的一个小问题 (7/1681) 泽润东方 2011-12-30 2012-01-16 18:54:53 by 泽润东方
[Gaussian] [已完结]求助guassian结果分析---计算出错 (5/1347) a051314106 2012-01-15 2012-01-16 10:40:26 by a051314106
[Gaussian] [已完结]DFT Scan之后使用MP2计算能量，如何建立批量输入文件？ (6/2001) ChemiAndy 2011-12-29 2012-01-16 10:30:20 by ChemiAndy
[其他] [已完结]DFT-D3 (3/1371) lion0528 2012-01-15 2012-01-15 21:59:11 by lion0528
[NBO/AIM] [已完结]求助NBO计算时出错 (3/1455) chaowen1314 2012-01-14 2012-01-15 17:14:36 by chshengyao
[Gaussian] [已完结]计算出错 guassian 优化 (1/783) a051314106 2012-01-15 2012-01-15 11:04:42 by 小白如水
[其他] 科研合作 (1/340) hotdog2008138 2012-01-13 2012-01-14 08:58:26 by valenhou001
[其他] 一个杂志列表，可以暂时作为投稿顺序指南，仅限计算化学 (7/2708) yjcmwgk 2012-01-12 2012-01-13 09:29:38 by qyyos
[Linux应 ] [已完结]模糊的重定向 problems (3/2149) wms07 2012-01-10 2012-01-12 23:54:30 by abbott
[Linux应 ] [已完结]Linux中安装gaussian时，install出现语法错误，求解答    ( 1 2 ) (17/2129) 虫尾巴 2012-01-11 2012-01-12 23:53:16 by abbott
[Gaussian] [已完结]怎么用高斯算化合物的荧光光谱？关键词是什么？ (1/633) tianozhou 2012-01-10 2012-01-12 12:27:46 by yumu0411
[Gaussian] [已完结]用GAUssview 打开cif，出现晶体堆积图，而不是单个分子结构图,如何处理？ (1/1748) alixy2 2012-01-12 2012-01-12 11:13:40 by jyzhao1981
[Gaussian] [已完结]构型优化求助 (2/494) 172304 2012-01-11 2012-01-12 09:16:45 by 172304
[Linux应 ] [已完结]等同变量使用问题 (3/932) nwwolfchj 2012-01-09 2012-01-12 02:59:39 by nwwolfchj
[Gaussian] [已完结]自旋多重度的选择 (7/1920) 源丽 2011-12-30 2012-01-12 00:24:44 by tomhy
[Gaussian] [已完结]求有机金属络合物过渡态在Gview中的画法 (3/780) wyhzj1987 2012-01-01 2012-01-11 23:32:55 by reid0011
[其他] [已完结]求电子书《Essentials of Computational Chemistry: Theories and Models》2nd.Ed． (2/467) PHIP 2012-01-11 2012-01-11 23:25:33 by PHIP
[Gaussian] [已完结]请问Gaussian计算中总出现2070怎么办 (3/1652) 可米kemi 2011-12-31 2012-01-11 22:33:52 by 可米kemi
[其他] 【讨论】量子化学入门用什么参考书较好？    ( 1 2 ) (10/3514) 寒雨人生 2011-02-08 2012-01-11 17:30:39 by huangfu1111
[量化新手 ] [已完结]搞一个20个原子左右的计算，需要什么配置的电脑？    ( 1 2 ) (12/2113) 牧风888 2012-01-10 2012-01-11 09:59:30 by kjsun
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