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[热点] 【博士招生】太原理工大学2026化工博士 N1ce_try 2026-02-28 刚刚
[其他] [已完结][关贴]用pymolyze进行Mulliken Population和C-squared Population有什么区别 (0/430) 李东奇 2011-11-03 2011-11-03 21:14:18 by 李东奇
[Gaussian] [已完结][关贴]G09非正常中断 (1/354) ldzh0531 2011-11-02 2011-11-03 21:14:17 by ldzh0531
[Gaussian] [已完结]我做opt=modredundant势能面扫描的时候总是报103错，哪位帮帮我啊？ (9/2658) tianozhou 2011-10-31 2011-11-03 19:48:13 by tianozhou
[Gaussian] [已完结]无故终止 (2/283) 2011 2011-11-03 2011-11-03 16:22:59 by smzll1987
[Gaussian] [已完结]键角能量计算求助 (0/293) 锋线杀手 2011-11-03 2011-11-03 11:19:31 by 锋线杀手
[Gaussian] [已完结]vnc客户端交高斯计算作业 (0/275) vividlove 2011-11-03 2011-11-03 10:54:09 by vividlove
[Gamess/ ] [已完结][关贴]Gamess计算问题 (1/662) 不喜欢豆芽 2011-10-27 2011-11-03 10:08:56 by 不喜欢豆芽
[Gaussian] [已完结]优化反应反应物出现虚频，求消除虚频 (2/446) luyating2005 2011-11-02 2011-11-03 08:10:50 by huosuhong
[Gaussian] [已完结][关贴]优化结束后的问题 (8/796) sunshinedan 2011-11-02 2011-11-03 08:05:37 by huosuhong
[Gaussian] [已完结]四苯基卟啉锰 计算老是出错 算一两个小时就停了 (1/350) 张伟杰 2011-11-02 2011-11-03 00:30:48 by beefly
[Gaussian] [已完结]我想把自己的电脑也变成做计算的，请问我要安哪个版本的LINUX合适？ (2/311) beyondjun 2011-11-02 2011-11-02 21:45:15 by zhaoyichem
[Gamess/ ] [已完结]gamess的pbs脚本！ (6/1520) vividelife 2011-10-27 2011-11-02 21:23:18 by xiaowu787
[Gaussian] [已完结]用gauss计算石墨烯上分子吸附出现个错误，求帮忙看是个啥意思 (0/213) archvalkyrie 2011-11-02 2011-11-02 21:11:36 by archvalkyrie
[Gaussian] [已完结]用高斯计算NBO出错 (0/597) polaris2 2011-11-02 2011-11-02 16:44:50 by polaris2
[Gaussian] [已完结]TDDFT算吸收光谱f值大于多少算是有效的吸收？ (2/530) domilar 2011-11-01 2011-11-02 15:32:26 by domilar
[其他] 【求助】有没有这样的材料，既能作为太阳能电池又能作为有机电致发光材料    ( 1 2 ) (13/2378) wutongshun 2010-10-10 2011-11-02 15:14:11 by pjx043
[Gaussian] [已完结]孤对电子伸展方向与原子之间形成的二面角如何计算？ (2/667) syntheovo 2011-11-02 2011-11-02 14:54:13 by syntheovo
[量化新手 ] [已完结]过渡态优化 (6/1307) ldzh0531 2011-10-31 2011-11-02 14:16:48 by beyondjun
[Gaussian] [已完结]g03 D02 64位版本在linux下并行的问题 (2/373) sunmuer 2011-11-02 2011-11-02 13:36:36 by springxa
[Gaussian] [已完结]求使用gaussian计算氮分子转动激发转动常量及电四极矩？ (0/449) ilxmc 2011-11-02 2011-11-02 10:50:25 by ilxmc
[Gaussian] [已完结]请问利用Gaussian计算含频第一超极化率时怎么会有18个分量？ (1/464) lxj1000 2011-09-21 2011-11-02 10:37:25 by double3831
[Gaussian] [已完结]算counterpoise时候，最后怎么没出bsse能量呢 (0/213) wynli 2011-11-02 2011-11-02 10:19:48 by wynli
[HyperCh ] [已完结]关于RM1，RM1相比较其他的半经验量化算法有哪些优势呢 (0/376) leinuo55 2011-11-02 2011-11-02 09:02:49 by leinuo55
[Gamess/ ] 【分享】全球/北美最全面和有用的Gamess论坛    ( 1 2 ) (评阅+5) (14/1571) seainthesky 2010-07-08 2011-11-02 00:08:36 by lics19870210
[其他] [已完结]三维荧光数据的获得及处理 (2/1120) zhuxinyong 2011-08-09 2011-11-01 23:13:22 by fragr
[其他] 量化版招聘版主！大家踊跃跟帖报名！ (评阅+2) (7/647) gmy1990 2011-10-20 2011-11-01 21:25:45 by 静水四叶草
[Gaussian] [已完结]高斯计算单点能出错 (7/3257) 小小5号 2011-10-31 2011-11-01 20:47:45 by 小小5号
[Molpro/ ] [已完结]MOLCAS中采用CASPT2计算CO2二价阳离子1a2态不收敛怎么办 (4/1536) dongwen176 2011-10-09 2011-11-01 17:18:23 by dongwen176
[Gaussian] [已完结]帮帮忙 氢气分子吸附在团簇上发生解离解离的原因？ (0/241) 长乐未央 2011-11-01 2011-11-01 16:45:04 by 长乐未央
[其他] 好久没有发帖了，冒一下泡泡 (4/514) coolrainbow 2011-11-01 2011-11-01 16:36:37 by yalefield
[Gaussian] [已完结]求助，Gaussianccsd(t)单点算出错 (3/1013) vivian612 2011-10-31 2011-11-01 15:09:13 by tudoudigua
[Gaussian] [已完结]高人求解：模拟化学反应过程 (3/598) 华丽丽19605 2011-10-26 2011-11-01 11:03:55 by manson1998
[其他] [已完结]Aomix分片 (0/391) liupeng0917 2011-11-01 2011-11-01 10:35:21 by liupeng0917
[量化新手 ] 优化结构问题 (5/688) 我家小屁孩 2011-09-16 2011-11-01 09:59:12 by manson1998
[Gaussian] [已完结]一个关于内坐标的问题 (9/1087) lywiailyw 2011-10-13 2011-11-01 00:02:08 by dreamyeye
[Gaussian] [已完结]HOMO LUMO 能级差 比较 (3/3341) liujodan 2011-10-30 2011-10-31 23:19:00 by liujodan
[Gaussian] [已完结]求助如何找到想要的几何？ (0/168) tudoudigua 2011-10-31 2011-10-31 19:59:46 by tudoudigua
[量化新手 ] 【分享】趣谈量子化学——言简意赅的量子化学入门书 (14/3093) 水月慧心 2009-08-14 2011-10-31 16:56:04 by jinquwl
[Gaussian] [已完结][关贴]自由基优化 (1/397) ldzh0531 2011-10-31 2011-10-31 14:09:26 by zhou2009
[量化新手 ] [已完结]经验紧束缚近似、经验赝势和有效质量近似计算可以用什么软件或程序？ (0/744) 寒心雪 2011-10-31 2011-10-31 12:18:39 by 寒心雪
[量化新手 ] 电离势IP (0/697) zenghua63 2011-10-31 2011-10-31 11:27:22 by zenghua63
[Gaussian] [已完结]g09计算终止，没有错误信息 (5/1618) PBHU 2011-10-29 2011-10-31 09:19:13 by zhangdaishan
[Gaussian] [已完结]高斯09求助 (2/298) 源丽 2011-10-26 2011-10-31 09:15:15 by 源丽
[Gaussian] [已完结]高手指点这是什么错误 (3/569) PBHU 2011-10-30 2011-10-31 08:43:11 by PBHU
[版务] 版主管理的时候请注意引导虫友按照分类发帖 (3/452) cenwanglai 2011-10-30 2011-10-30 18:44:17 by 小红豆
[Turbomo ] [已完结]orca中能用长程校正方法吗 (2/840) wzmn-1987 2011-10-30 2011-10-30 16:32:09 by yjcmwgk
[Gaussian] [已完结]Gaussview 5.0 计算红外光谱时method中各项什么含义 (0/536) 小段同学 2011-10-30 2011-10-30 13:54:10 by 小段同学
[Gaussian] [已完结]请问我用高斯算的怎么能量怎么会是正值呀。 (0/484) woxiangfei 2011-10-30 2011-10-30 11:30:05 by woxiangfei
[Gaussian] [已完结]如何消虚频？！！！ (3/828) 饭饭316 2011-10-23 2011-10-29 22:31:28 by 饭饭316
[Gaussian] [已完结]怎么计算HOMO中电子转移的几率 (5/1301) voleyes 2011-10-27 2011-10-29 22:06:48 by voleyes
[Gaussian] [关贴]电子激发 (5/726) fengshiquan 2011-10-28 2011-10-29 18:46:44 by 书万里
[Gaussian] [已完结]要求计算的nstates 的数量增加了，怎么计算结果里还是没有增加哇？？？？ (3/674) beyondjun 2011-10-29 2011-10-29 18:08:18 by ggdh
[Gaussian] [已完结]哪位大侠知道高斯求IR？？？？    ( 1 2 ) (10/1413) gemma84 2011-10-19 2011-10-29 08:53:15 by 雪灵
[Gaussian] [已完结]哪位仁兄能给我提供一些说明b3lyp算bsse有问题的文献 (1/340) 雨晨田木 2011-10-13 2011-10-28 22:00:32 by 我是丫头
[Linux应 ] 【求助】linux下计算得到的.chk文件如何在win下的GaussView打开 (5/2383) kathy2008 2011-01-02 2011-10-28 20:34:46 by lm214019
[Gaussian] [已完结]绝热电离能计算 (0/475) 幽田双净 2011-10-28 2011-10-28 17:20:18 by 幽田双净
[Gaussian] [已完结]Linux系统下用Gaussview读chk文件 (1/814) beipiao616 2011-09-28 2011-10-28 16:31:05 by xj544
[Gaussian] [已完结]高斯算体积，大家有没有什么捷径把体积提取出来？ (7/1826) invincibly 2011-05-24 2011-10-28 15:50:15 by invincibly
[Gaussian] [已完结]Gaussian中配位键的问题 (0/685) hollelry 2011-10-28 2011-10-28 12:21:37 by hollelry
[Gaussian] [已完结]怎样才能让guassview结果显示surface (6/966) chemstar 2011-10-26 2011-10-28 11:01:32 by chemstar
[Gaussian] [已完结]【求助】YPO4(tetragonal) 的晶胞参数 (2/274) jary2028 2011-10-28 2011-10-28 10:32:38 by jary2028
[Gaussian] [已完结]高斯linux计算，磁盘不够，该怎么处理？ (7/1736) emmaxue 2011-10-25 2011-10-28 09:25:09 by emmaxue
[Linux应 ] [已完结]linux无法识别网卡 (5/863) caoyiyang 2011-10-26 2011-10-28 09:24:46 by 风间的记忆
[Gamess/ ] 【讨论】GAMESS 的并行挺有意思的    ( 1 2 ) (评阅+2) (11/2042) snoopyzhao 2010-06-16 2011-10-28 09:21:07 by snoopyzhao
[Gaussian] l811exe问题，达人看见来 (3/812) xiaojun2010 2011-10-25 2011-10-27 23:35:21 by xiaojun2010
[NBO/AIM] 【分享】号称能搞定ECP的AIM软件AIMALL (9/1842) tiechong 2010-10-21 2011-10-27 23:01:16 by Duncunqu
[其他] 卟啉吸收光谱中的S0[0]-S1[0]跃迁，a2u(π)–eg*(π)跃迁怎么解释？ (3/1172) huyaqi1988_ 2011-10-27 2011-10-27 22:17:45 by gmy1990
[Gaussian] [已完结]【求助】YPO4(tetragonal) 的HOMO,LUMO及相应的vacuum energy (0/161) jary2028 2011-10-27 2011-10-27 22:03:17 by jary2028
[Gaussian] [已完结]能量分解 (8/2505) 不喜欢豆芽 2011-10-15 2011-10-27 21:31:47 by 不喜欢豆芽
[Gaussian] [已完结]求助，gaussian计算Warning！ (2/284) rulongxu 2011-10-24 2011-10-27 21:29:12 by rulongxu
[Gaussian] [已完结]在LINUX下同时安装G03和G09出现问题 (2/958) handsome_yj 2011-10-26 2011-10-27 21:23:09 by samtyty
[Gamess/ ] 【求助】winGAMESS运行错误，请教大家 (5/1243) dukelr 2010-07-27 2011-10-27 20:43:20 by 不喜欢豆芽
[Gaussian] [已完结]gaussian过渡态的问题 (3/1212) a719053855 2011-10-11 2011-10-27 19:14:19 by bobodream
[Gaussian] [已完结]高斯能量与分子力学能量 (0/542) liuyusuc 2011-10-27 2011-10-27 18:47:49 by liuyusuc
[NBO/AIM] [已完结]急需帮助 计算NBO时，死在502上了，怎么办？ (0/435) zmy870206 2011-10-27 2011-10-27 16:16:14 by zmy870206
[量化新手 ] [已完结]有没有基于spin-polarized 理论的密度泛函方法啊？ (5/1273) dreamyeye 2011-10-27 2011-10-27 15:01:22 by dreamyeye
[量化新手 ] [已完结]哪里能查HOMO和LUMO值 (3/778) dhqdqk 2011-10-26 2011-10-27 13:02:25 by zhficcas
[Gaussian] [已完结]请教，关于scrf中的dielectric=val (1/665) 雪狼790 2011-10-27 2011-10-27 12:14:50 by 雪狼790
[其他] [已完结]求量子化学工作汇报的ppT模板 (5/1474) 幽田双净 2011-10-24 2011-10-27 12:00:30 by yalefield
[其他] [已完结]文献求助 (1/275) lin111ok 2011-10-25 2011-10-27 10:40:06 by MVP41
[Gaussian] [已完结]优化后Guassian View中的results选项optimization为什么不能点？ (2/1375) 科研小菜 2011-10-26 2011-10-27 10:02:56 by 科研小菜
[Gaussian] [已完结]氯离子计算问题 (0/621) wenxianliu 2011-10-27 2011-10-27 09:54:35 by wenxianliu
[Gaussian] [已完结]如何计算能级及画出能级分布图 (2/1548) cug_zhang 2011-10-26 2011-10-27 08:37:12 by cug_zhang
[其他] [已完结]要用QM/MM，请问MM力场参数化需要多少时间？ (0/388) anchorliu 2011-10-27 2011-10-27 02:28:15 by anchorliu
[Gaussian] [已完结]审稿人对我只用B3LYP有意见    ( 1 2 ) (18/3209) hee_csu 2011-10-23 2011-10-26 23:35:30 by yongleli
[其他] [已完结]问一个弱弱的问题，希望大家多帮忙 (0/174) liuy062 2011-10-26 2011-10-26 21:09:05 by liuy062
[其他] [已完结]弱弱地问一下有关离域能值的意义 (2/1268) MVP41 2011-10-26 2011-10-26 19:52:04 by MVP41
[Gaussian] [已完结]linux系统求推荐    ( 1 2 3 ) (21/1765) chemstar 2011-10-15 2011-10-26 19:43:22 by love5264
[Gaussian] [已完结]高斯主要作用是什么，对有机反应有什么样的帮助呢 (6/995) 果果徐 2011-10-20 2011-10-26 16:51:12 by 鱼妃
[量化图形 ] VMD 可以输出eps格式的图片吗？ (1/2190) bjwang 2011-10-24 2011-10-26 14:55:16 by bjwang
[Gaussian] [已完结]gaussian 总出错，麻烦帮忙看一下~ (2/449) totoymy 2011-10-26 2011-10-26 11:25:10 by gazelle0214
[量化新手 ] [已完结][关贴]碘用什么基组和方法最好 (1/829) ldzh0531 2011-10-25 2011-10-25 22:34:24 by wangth0921
[其他] [已完结]求荐考研方向 (6/923) meishere 2011-10-24 2011-10-25 20:04:10 by quantumor
[Gaussian] [已完结]GaussVIew加氢 (4/1533) liuyusuc 2011-10-21 2011-10-25 18:46:24 by liuyusuc
[Gaussian] [已完结]scan扫描完成的能量输出问题+激发态怎样设置 (2/690) kent1022 2011-10-20 2011-10-25 14:29:17 by 飘逸110
[Gaussian] [已完结]晶体 气相 液相的问题 (4/1021) slay3 2011-10-24 2011-10-25 12:58:04 by zhou2009
[量化新手 ] 原子能级怎么划分的?请教 (2/4318) wzh498591128 2011-10-24 2011-10-25 12:23:24 by wzh498591128
[Gaussian] [已完结]用Gaussview建模得Gaussian输入文件时的常量和变量问题 (0/398) zcntydyd 2011-10-25 2011-10-25 12:09:23 by zcntydyd
[Gaussian] [已完结]寻找过渡态出错    ( 1 2 ) (10/1416) happy111839 2011-10-08 2011-10-25 11:17:28 by yxj1986111
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