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[热点] 【长期招聘】复旦大学 AI 制药实验室 博士后招聘 第三种态度 2026-11-04 刚刚
[其他] 【讨论】求助 (0/223) 大水牛3377 2010-06-23 2010-06-23 15:23:30 by 大水牛3377
[Gaussian] 【求助】画图 (3/458) sunlong650 2010-06-23 2010-06-23 11:53:57 by Cybertron
[Gaussian] 【求助】关于scan (6/1267) maxinyan09 2010-06-22 2010-06-23 11:09:55 by forestwolf9291
[Gaussian] 【求助】如何处理极化率数据 (5/1409) 贾贾 2010-06-21 2010-06-22 21:19:46 by haijunniu
[Gaussian] 【求助】gaussian计算时，自旋密度的理解？ (1/834) lixue510 2010-06-22 2010-06-22 20:50:44 by yjcmwgk
[Gaussian] 【求助】IRC跑着9999错误了？ (0/224) 20902006 2010-06-22 2010-06-22 17:25:00 by 20902006
[其他] 【求助】HOMO，HOMO-1，HOMO-2的区别 (4/4052) yumou01 2010-06-22 2010-06-22 17:22:36 by noeyedragon
[Gaussian] 【求助】irc曲线问题 (3/826) 250260882 2010-06-17 2010-06-22 13:15:39 by 3867826
[其他] 【求助】哪里有免费的机时可以申请? (3/496) tiechong 2010-06-22 2010-06-22 13:01:04 by 3867826
[Gaussian] 【求助】我从MS建模时发现beta zeolites是五簇的，而我有一篇文献是六簇的，请问是怎� (0/275) tangbaowei 2010-06-22 2010-06-22 11:02:19 by tangbaowei
[Gaussian] 【求助】Linux下gaussian09安装问题请教 (6/2409) 新世纪 2010-06-21 2010-06-22 10:25:47 by zml2009
[Gaussian] 【求助】chk文件转换    ( 1 2 ) (18/2553) 越走越远 2010-06-17 2010-06-22 06:56:19 by dreamyeye
[Gaussian] 【讨论】基态和激发态的mulliken 原子电荷 怎么看出？ (3/1156) sunhaitao 2010-06-05 2010-06-21 17:32:10 by sunhaitao
[其他] [关贴]【讨论】JPC太衰了 (4/933) coolrainbow 2010-06-21 2010-06-21 17:30:37 by Miracle922
[Gaussian] 【求助】关于homo-lumo (2/779) maxinyan09 2010-06-21 2010-06-21 15:38:13 by wang0912302
[Gaussian] 【求助】mp2算溶剂单点出错 (0/475) liweiyi198 2010-06-21 2010-06-21 15:32:41 by liweiyi198
[HyperCh ] 【求助】hyperchem里苯环上怎么画虚线配位键 (7/4069) monoxide 2010-06-12 2010-06-21 13:28:42 by heyo_123
[Gaussian] 【求助】Ti的赝势基组 (7/1476) tandz 2010-06-18 2010-06-21 07:48:17 by tandz
[Gaussian] 【转载】2009年计算类的几个杂志的IF (评阅+5) (4/976) coolrainbow 2010-06-20 2010-06-20 15:44:15 by qzhaosdu
[Gaussian] 【求助】RedHat 提交高斯计算任务,出错错误,求救 (8/1481) erylingjet 2010-06-15 2010-06-20 12:14:59 by pdce218
[Gaussian] 【求助】关于写关键字 (4/1364) caozf 2010-06-17 2010-06-20 12:08:29 by pdce218
[Gaussian] 【求助】6-31G(P*)是6-31+g(p) 吗? (2/546) Hansongtao 2010-06-20 2010-06-20 11:51:14 by pdce218
[版务] 各位专家，辛苦了，领4-5两个月的工资！:)    ( 1 2 ) (15/1538) yzcluster 2010-06-02 2010-06-19 23:30:29 by abbott
[其他] [关贴]【讨论】关于量化中电子剥离能    ( 1 2 ) (评阅+3) (13/1409) yangjie0512 2010-06-18 2010-06-19 15:40:18 by yangjie0512
[Gaussian] 【求助】如何计算第一超极化率 (2/730) 贾贾 2010-06-18 2010-06-19 11:51:08 by 贾贾
[Gaussian] 【求助】能隙 HOMU-LUMO (5/1810) zhaideming 2010-06-15 2010-06-19 10:19:57 by noeyedragon
[Gaussian] 【求助】问个初级问题。出错的原因是？ (4/855) gonemrc 2010-06-07 2010-06-19 08:22:35 by gonemrc
[Gaussian] 【求助】G03中cosmo的计算 (0/586) grape_0805 2010-06-18 2010-06-18 22:40:07 by grape_0805
[Gaussian] 【求助】布尔兹曼 分布 (0/724) caurabbit 2010-06-18 2010-06-18 20:33:04 by caurabbit
[Gaussian] 【求助】求Gaussian 03 E01 linux x64 (3/860) raidentony 2010-06-15 2010-06-18 20:13:02 by faqianliu
[Gaussian] 【求助】输入的结构坐标 (1/341) caozf 2010-06-18 2010-06-18 16:12:07 by yjcmwgk
[Gaussian] 【求助】IRC能量计算问题求助 (2/1523) liujodan 2010-06-18 2010-06-18 14:55:34 by zhangmt
[Gaussian] 【求助】gaussian计算IR谱图的纵坐标Epsilon有什么含义啊 (4/2344) bingyu8011 2010-05-13 2010-06-18 10:08:46 by bingyu8011
[Gaussian] 【讨论】Aug-cc-pVTZ-PP基组的用法 (4/3791) dukelr 2010-06-17 2010-06-18 10:05:22 by qzhaosdu
[Gaussian] 【讨论】自由水如何处理？ (0/253) agou8888 2010-06-17 2010-06-17 22:02:20 by agou8888
[Gaussian] 【求助】在linux下安装高斯的问题 (8/2535) vallen 2009-10-02 2010-06-17 20:38:54 by zhangmt
[Gaussian] 【求助】求问一下高斯势能面扫描716错误 (0/589) NUPT 2010-06-17 2010-06-17 19:11:23 by NUPT
[Gaussian] 【求助】如何用高斯03计算并绘制有机分子的partial charge distribution图？谢谢！ (1/731) ZhangXH 2010-06-16 2010-06-17 17:21:07 by libaozhen
[量化新手 ] 【求助】正确的初始结构是如何建立的？ (3/867) Hansongtao 2010-06-16 2010-06-17 16:58:16 by yyx19840628
[Gaussian] 【求助】哪位大侠投过 JCC 的期刊啊，帮忙给个主页的链接吧，多谢！ (8/5616) 子橙 2010-06-08 2010-06-17 15:16:31 by 子橙
[Molpro/ ] 【求助】关于Molpro的计算结果 (3/1295) hairan 2010-06-15 2010-06-17 14:18:19 by chrinide
[Turbomo ] [关贴]【求助】turbomole并行的问题    ( 1 2 ) (10/2803) sikasun 2010-04-16 2010-06-17 14:17:01 by pwzhou
[量化图形 ] 【求助】Gaussview可以直接导入Chem3D保存的Gauss/Gif文件吗？ (7/6565) gucz_xj 2010-06-15 2010-06-17 02:26:26 by gucz_xj
[Gaussian] 【求助】BSSE计算出错 (0/468) S07111072 2010-06-16 2010-06-16 15:35:25 by S07111072
[Gaussian] 【讨论】各位虫子们的高斯都是在windows 还是在linux下运行的 (9/2885) tiechong 2009-09-07 2010-06-16 15:23:13 by 王中学
[Gaussian] 【求助】软件问题 (4/622) hedan1215 2010-06-15 2010-06-16 14:38:28 by yyx19840628
[Gaussian] 【求助】L9999报错 (7/2530) Hansongtao 2010-06-15 2010-06-16 14:22:24 by yjcmwgk
[Gaussian] 【求助】如何用高斯03计算并绘制有机分子的局部电荷分布图？ (0/1034) ZhangXH 2010-06-16 2010-06-16 13:34:27 by libaozhen
[Gaussian] 【求助】Gaussian计算求助，价值帖赠送金币    ( 1 2 ) (12/2413) lyy880530 2010-06-09 2010-06-16 09:17:08 by yufengjiayou
[Gaussian] 【求助】L1报错 (4/1161) Hansongtao 2010-06-15 2010-06-16 08:49:55 by Hansongtao
[Gaussian] 【求助】单点能计算结果中的SCF的单位是Hartree吗? (3/849) Hansongtao 2010-06-14 2010-06-15 23:03:07 by 奔鲨
[Gaussian] 【求助】FRE 和OPT FRE计算结果 (5/986) jhliyi 2010-06-15 2010-06-15 15:50:42 by jhliyi
[Gaussian] 【求助】BSSE计算时出现这样的提示该如何解决？ (2/486) gnli 2010-06-14 2010-06-15 14:05:56 by hzfish
[Gaussian] 【求助】HOMU-LUMO 能隙的问题 (1/1275) zhaideming 2010-06-15 2010-06-15 13:06:11 by yjcmwgk
[量化图形 ] 【求助】怎么用GV建晶体结构算它的声子谱 (0/315) 哥是传说 2010-06-15 2010-06-15 11:05:48 by 哥是传说
[Gaussian] 【求助】求计算葡萄糖OH、CH键能的方法 (0/764) Hansongtao 2010-06-15 2010-06-15 10:41:41 by Hansongtao
[Gaussian] 【求助】关于Ground electronic state的SG的正负判断 (2/677) csfn 2010-06-14 2010-06-14 23:18:23 by beefly
[Gaussian] 【求助】优化后将断开的键连上，是否影响优化结果（在Gaussian view中） (4/1483) Hansongtao 2010-06-14 2010-06-14 22:22:38 by hlma_ustc
[Gaussian] [关贴]【求助】寻找过渡态的问题 (8/1928) lucky560 2010-06-10 2010-06-14 14:59:25 by piaoxue001
[量化新手 ] 【求助】反应物优化出错 (4/939) hedan1215 2010-06-13 2010-06-14 13:14:16 by viger87
[量化新手 ] 【求助】程序停在L103 (1/628) hedan1215 2010-06-14 2010-06-14 11:28:20 by yjcmwgk
[Gaussian] 【求助】CI coefficient expansion (1/432) xiaogang06 2010-06-13 2010-06-13 22:29:18 by lihb734
[Gaussian] 【求助】IRC计算问题 (1/637) liujodan 2010-06-12 2010-06-12 22:49:24 by erylingjet
[Gaussian] 【求助】mulliken轨道分析和nbo轨道分析有什么区别？ (0/884) domilar 2010-06-12 2010-06-12 17:52:12 by domilar
[Gaussian] 【求助】请问如何用高斯计算原子A上的homo lumo分量大小和电子云密度分量 (2/1493) wdali 2010-06-07 2010-06-12 15:44:14 by domilar
[Gaussian] 【求助】分子A和B的opt+freq结果不同 (2/1078) liuxianlv 2010-06-11 2010-06-12 13:17:52 by qzhaosdu
[Gaussian] 【求助】基态和激发态的 MILLIKEN 原子电荷 (0/316) sunhaitao 2010-06-12 2010-06-12 11:20:04 by sunhaitao
[Gaussian] 【求助】HOMO -LUMO 基态-激发态 (4/4130) sunhaitao 2010-06-11 2010-06-12 11:19:07 by sunhaitao
[Gaussian] 【讨论】IRC计算 (2/458) 270948882 2010-06-11 2010-06-12 10:51:26 by 250260882
[Gaussian] 【讨论】IRC (3/777) hedan1215 2010-06-11 2010-06-11 21:20:32 by 20902006
[Gaussian] 【求助】分子中各原子的电负性模拟 (3/1031) 我思固我在 2010-06-10 2010-06-11 20:19:18 by coolrainbow
[量化新手 ] 【求助】过渡态能量 (4/812) wdsy158 2010-05-24 2010-06-11 19:56:24 by jghe
[Gaussian] 【求助】请问MP2方法是不是属于有限场方法的一种呢 (1/885) lmxue 2010-06-11 2010-06-11 19:54:52 by jghe
[Gaussian] 【求助】对称分子如何完美构建    ( 1 2 ) (13/2695) penta8165 2010-06-10 2010-06-11 18:44:56 by penta8165
[量化新手 ] 【求助】求图解量子化学书 (1/463) zongwww 2010-06-11 2010-06-11 15:02:23 by 467266420
[Gaussian] 【求助】高斯计算高对称性分子轨道有问号    ( 1 2 ) (11/2770) dreamyeye 2010-06-08 2010-06-11 13:17:01 by ggq0216
[Gaussian] 【求助】优化基本问题 (6/817) hedan1215 2010-06-08 2010-06-11 11:45:57 by xiafuting
[Gaussian] 【求助】频率计算输出文件中何处是零点振动能？ (1/908) Hansongtao 2010-06-11 2010-06-11 11:39:17 by xiafuting
[SAPT/AO ] 【其他】关于sapt2008安装的问题 (4/1140) piaoma 2009-12-18 2010-06-11 09:27:29 by coolrainbow
[Gaussian] 【资源】【软件】GaussSumexe-2.1.0 软件--分子轨道DOS (10/3166) Miracle922 2010-06-09 2010-06-11 08:24:35 by qianyang
[Gaussian] 【求助】linux系统下的操作 (4/940) sunlong650 2010-06-10 2010-06-10 23:29:51 by zhangmt
[量化新手 ] 【求助】伽马射线源 (1/657) xiaojack 2010-06-10 2010-06-10 22:12:05 by sigmax
[Gaussian] 【求助】请教：三线态卡宾计算用什么方法比较好？ (2/1168) qzhaosdu 2010-06-09 2010-06-10 21:11:35 by 467266420
[Gaussian] 【经验】QM/MM的一个源码，有兴趣的可以研究一下 (1/444) hakuna 2010-06-10 2010-06-10 19:21:06 by Roseshu
[Gaussian] 【求助】LUMO上有一个成键轨道说明什么？ (0/422) vallen 2010-06-10 2010-06-10 18:59:05 by vallen
[NBO/AIM] 【求助】大家帮忙看看这个分子，NBO分析出来的有点问题。 (0/351) qzhaosdu 2010-06-10 2010-06-10 15:53:28 by qzhaosdu
[ChemOff ] 【求助】求助，以下物质的结合能是多少？ (1/836) eclab-sxx 2010-06-08 2010-06-10 08:49:14 by eclab-sxx
[Gaussian] 【求助】关于IRC的能量问题    ( 1 2 ) (13/2392) qufushifan 2010-05-18 2010-06-10 07:14:25 by zhangmt
[Gaussian] 【求助】gaussion怎么写卡宾的能量运算程序？ (8/1533) holysong 2009-12-07 2010-06-09 19:41:23 by qzhaosdu
[量化图形 ] 【求助】谁有关于分子振动模式描述课件啊 (0/351) haibo66878779 2010-06-09 2010-06-09 18:04:02 by haibo66878779
[Gaussian] 【求助】如何计算还原电势 (0/1044) qwerasdf2783 2010-06-09 2010-06-09 16:40:20 by qwerasdf2783
[其他] 【求助】有人用过AOmix软件没有 (0/520) Roseshu 2009-03-18 2010-06-09 16:07:36 by Roseshu
[关贴]【求助】急寻SAPT2006安装使用说明书 (1/399) tsqlin 2008-11-15 2010-06-09 16:01:36 by hzw2008
[Gaussian] 【求助】推荐几个用高斯做电池方面的牛人 (0/268) 3867826 2010-06-09 2010-06-09 15:55:33 by 3867826
[Gaussian] 【讨论】【讨论】理论对实际体系的反映？？ (评阅+1) (1/331) coolrainbow 2010-06-09 2010-06-09 14:56:22 by 467266420
[其他] 【牛人写牛文】一篇措辞异常强硬的JPCB    ( 1 2 ) (19/2707) yjcmwgk 2010-06-05 2010-06-09 14:25:42 by cathy-zhang7777
[HyperCh ] 【讨论】如何提高计算速度 (0/528) zmshen 2010-06-09 2010-06-09 14:21:55 by zmshen
[Gaussian] 【求助】生成三线态卡宾的过渡态的自旋多重度的设置 (3/2033) auybv 2010-06-06 2010-06-09 13:36:56 by qzhaosdu
[Gaussian] 【求助】怎样评价相互作用能 (2/345) 焱烈8128 2010-06-08 2010-06-09 12:41:46 by cathy-zhang7777
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