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[热点] 拟解决的关键科学问题还要不要写 xps5000 2026-01-19 刚刚
[Gaussian] [已完结][关贴]G09非正常中断 (1/338) 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？ (9/2580) tianozhou 2011-10-31 2011-11-03 19:48:13 by tianozhou
[Gaussian] [已完结]无故终止 (2/269) 2011 2011-11-03 2011-11-03 16:22:59 by smzll1987
[Gaussian] [已完结]键角能量计算求助 (0/285) 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 (0/269) vividlove 2011-11-03 2011-11-03 10:54:09 by vividlove
[Gamess/ ] [已完结][关贴]Gamess计算问题 (1/647) 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 (2/423) 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 (8/751) 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 (1/343) 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？ (2/294) beyondjun 2011-11-02 2011-11-02 21:45:15 by zhaoyichem
[Gamess/ ] [已完结]gamess的pbs脚本！ (6/1480) 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 (0/206) archvalkyrie 2011-11-02 2011-11-02 21:11:36 by archvalkyrie
[Gaussian] [已完结]用高斯计算NBO出错 (0/590) 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？ (2/518) domilar 2011-11-01 2011-11-02 15:32:26 by domilar
[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？ (2/657) syntheovo 2011-11-02 2011-11-02 14:54:13 by syntheovo
[量化新手 ] [已完结]过渡态优化 (6/1288) 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 (2/365) 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？ (0/442) 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？ (1/448) 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 (0/206) 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 (0/370) leinuo55 2011-11-02 2011-11-02 09:02:49 by leinuo55
[其他] [已完结]三维荧光数据的获得及处理 (2/1092) zhuxinyong 2011-08-09 2011-11-01 23:13:22 by fragr
[Gaussian] [已完结]高斯计算单点能出错 (7/3167) 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 (4/1505) 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？ (0/237) 长乐未央 2011-11-01 2011-11-01 16:45:04 by 长乐未央
[Gaussian] [已完结]求助，Gaussianccsd(t)单点算出错 (3/969) 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 (3/572) 华丽丽19605 2011-10-26 2011-11-01 11:03:55 by manson1998
[其他] [已完结]Aomix分片 (0/380) liupeng0917 2011-11-01 2011-11-01 10:35:21 by liupeng0917
[Gaussian] [已完结]一个关于内坐标的问题 (9/1014) lywiailyw 2011-10-13 2011-11-01 00:02:08 by dreamyeye
[Gaussian] [已完结]HOMO LUMO 能级差 比较 (3/3304) 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？ (0/157) tudoudigua 2011-10-31 2011-10-31 19:59:46 by tudoudigua
[Gaussian] [已完结][关贴]自由基优化 (1/391) 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？ (0/731) 寒心雪 2011-10-31 2011-10-31 12:18:39 by 寒心雪
[Gaussian] [已完结]g09计算终止，没有错误信息 (5/1581) PBHU 2011-10-29 2011-10-31 09:19:13 by zhangdaishan
[Gaussian] [已完结]高斯09求助 (2/287) 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 (3/553) PBHU 2011-10-30 2011-10-31 08:43:11 by PBHU
[Turbomo ] [已完结]orca中能用长程校正方法吗 (2/833) 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 (0/529) 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。 (0/478) woxiangfei 2011-10-30 2011-10-30 11:30:05 by woxiangfei
[Gaussian] [已完结]如何消虚频？！！！ (3/783) 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 (5/1257) voleyes 2011-10-27 2011-10-29 22:06:48 by voleyes
[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？？？？ (3/640) 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 ) (10/1331) 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 (1/332) 雨晨田木 2011-10-13 2011-10-28 22:00:32 by 我是丫头
[Gaussian] [已完结]绝热电离能计算 (0/468) 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 (1/793) 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？ (7/1782) invincibly 2011-05-24 2011-10-28 15:50:15 by invincibly
[Gaussian] [已完结]Gaussian中配位键的问题 (0/677) 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 (6/923) 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 (2/263) 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？ (7/1687) emmaxue 2011-10-25 2011-10-28 09:25:09 by emmaxue
[Linux应 ] [已完结]linux无法识别网卡 (5/814) caoyiyang 2011-10-26 2011-10-28 09:24:46 by 风间的记忆
[Gaussian] [已完结]【求助】YPO4(tetragonal) 的HOMO,LUMO及相应的vacuum energy (0/157) jary2028 2011-10-27 2011-10-27 22:03:17 by jary2028
[Gaussian] [已完结]能量分解 (8/2478) 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！ (2/272) 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 (2/944) handsome_yj 2011-10-26 2011-10-27 21:23:09 by samtyty
[Gaussian] [已完结]gaussian过渡态的问题 (3/1183) 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 (0/531) 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？ (0/428) 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？ (5/1212) 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 (3/743) 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 (1/657) 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 (5/1429) 幽田双净 2011-10-24 2011-10-27 12:00:30 by yalefield
[其他] [已完结]文献求助 (1/258) 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？ (2/1372) 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 (0/617) 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 (2/1527) 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？ (0/380) 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 ) (18/3094) 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 (0/167) 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 (2/1243) 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 ) (21/1679) 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 (6/981) 果果徐 2011-10-20 2011-10-26 16:51:12 by 鱼妃
[Gaussian] [已完结]gaussian 总出错，麻烦帮忙看一下~ (2/441) 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 (1/819) ldzh0531 2011-10-25 2011-10-25 22:34:24 by wangth0921
[其他] [已完结]求荐考研方向 (6/896) meishere 2011-10-24 2011-10-25 20:04:10 by quantumor
[Gaussian] [已完结]GaussVIew加氢 (4/1500) 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 (2/662) 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 (4/982) slay3 2011-10-24 2011-10-25 12:58:04 by zhou2009
[Gaussian] [已完结]用Gaussview建模得Gaussian输入文件时的常量和变量问题 (0/393) 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 ) (10/1341) happy111839 2011-10-08 2011-10-25 11:17:28 by yxj1986111
[Gaussian] [已完结]Gaussian 运算出错 (1/247) shontao 2011-10-25 2011-10-25 10:55:38 by scottfreedom
[Gaussian] [已完结]计算CASSCF波函数的基组问题 (0/390) lyy880530 2011-10-25 2011-10-25 10:25:23 by lyy880530
[Gaussian] [已完结]qst3找过渡态和设想结果一样但是没有虚频 (9/1588) PBHU 2011-10-24 2011-10-25 09:29:42 by scottfreedom
[Gaussian] [已完结]Gaussian 09在debian testing下面直接段错误 (0/675) bingmou 2011-10-25 2011-10-25 04:54:47 by bingmou
[Gaussian] [已完结]906错误    ( 1 2 ) (10/687) rock0927 2011-09-02 2011-10-24 22:43:38 by 461018249
[NBO/AIM] [已完结]nbo5.0计算nrt出错 (3/893) liuzhengjun0427 2011-10-20 2011-10-24 20:22:09 by vividelife
[其他] [已完结]acidichromic effect是指什么效应啊？ (1/332) 会飞的种子 2011-10-24 2011-10-24 19:55:48 by yalefield
[Gaussian] [已完结]C-S键优化问题 (0/485) xjyuefan 2011-10-24 2011-10-24 19:18:32 by xjyuefan
[Gaussian] [已完结]高斯激发态输出图像 (1/266) 医无止境 2011-10-24 2011-10-24 17:03:36 by 医无止境
[Gaussian] [已完结]计算相互作用能出错！！l401.exe 错误 (0/494) hou_j_h 2011-10-24 2011-10-24 15:17:50 by hou_j_h
[Gaussian] [已完结]G03 opt 出错 (4/537) 461018249 2011-10-20 2011-10-24 14:22:55 by 461018249
[Gaussian] [已完结]G03 LOG文件出现？ (0/179) 461018249 2011-10-24 2011-10-24 10:52:17 by 461018249
[Gaussian] [已完结]优化完，算BSSE时候出现502错误，怎么回事 (4/684) wynli 2011-10-20 2011-10-24 10:10:50 by wynli
[其他] [已完结]单线态，三线态与LUMO轨道间的相互作用 (2/1202) 会飞的种子 2011-10-23 2011-10-24 09:38:21 by 会飞的种子
[Gaussian] [已完结]求分子O-H解离焓? (2/1193) zenghua63 2011-06-21 2011-10-24 08:51:58 by zenghua63
[Gaussian] [已完结]高斯优化Cu2(php)2(H2O)2(ClO4)](ClO4)(H2O)出错 (1/320) zch_86918 2011-10-19 2011-10-24 00:18:15 by tacchem
[ADF/Dal ] [已完结]求ADF输出文件的说明 (3/1173) slay3 2011-05-26 2011-10-23 22:50:32 by beefly
[量化新手 ] [已完结]求助：如何将输出文件转化为分子轨道及HOMO和LUMO 求简单文字攻略步骤 (9/2147) yangliutao 2011-10-17 2011-10-23 22:11:57 by xm-xi
[Gaussian] [已完结]安装g03出错 (3/1121) xiaojun2010 2011-10-22 2011-10-23 14:55:02 by xiaojun2010
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