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[热点] 麻烦专家们看看评委们的意见（F口面上） gdd2018 2026-08-28 刚刚
[Gaussian] [已完结]过渡态优化不收敛，急！！！ (8/2482) qingjing99 2011-10-11 2012-08-16 05:48:55 by 梦话
[Gaussian] [已完结]请教使用GV画HOMO和LUMO轨道图问题    ( 1 2 ) (17/2389) yangwenpeng 2012-07-25 2012-08-15 20:05:05 by yangwenpeng
[Gaussian] [已完结]请教一个关于单点能校正的问题    ( 1 2 ) (11/2163) qzhost 2012-08-11 2012-08-15 15:57:58 by qzhost
[Gaussian] [已完结]高斯03求助 (6/757) xxjiang 2012-08-14 2012-08-14 17:19:02 by RainSun001
[Gaussian] [已完结]分子轨道图    ( 1 2 ) (12/1538) dreamyeye 2012-05-15 2012-08-13 10:55:50 by 312080310
[Gaussian] 【求助】计算频率时出错 (9/1587) angelxsw 2011-04-12 2012-08-13 07:53:32 by 139564@chen
[Gaussian] [已完结]高斯运行错误（linux），NIJ > Max2 in MMCore. Error termination Lnk1e 1002 (5/2031) woxiangfei 2012-05-08 2012-08-13 07:47:35 by 139564@chen
[Gaussian] [已完结]高斯做模拟紫外电子光谱(UPS),考虑衬底(substrate)和分子之间的相互作用 (1/489) lykaka 2012-08-11 2012-08-12 16:33:11 by lishijunzong
[Gaussian] [已完结]【求助】怎样计算阴离子自由基的somo-lumo能隙？ (5/1628) 阿泰斯特 2012-08-10 2012-08-12 10:29:36 by lishijunzong
[Gaussian] [已完结]询问关于下载的高斯赝势基组的输入 (6/2763) ronnie5031 2012-08-10 2012-08-11 15:25:36 by nyzhaoyin
[Gaussian] 【求助】咨询：高斯优化中局域能量最小值和全局最小值的问题 (6/2671) yongma2008 2011-03-09 2012-08-11 14:24:42 by wuming--007
[Gaussian] 【求助】急问高斯中的基组问题？？ (11/2224) ronnie5031 2010-11-17 2012-08-11 14:19:57 by wuming--007
[Gaussian] [已完结][关贴]gauss优化二面角 (4/784) zhuimengren75 2012-08-10 2012-08-11 10:06:36 by t13340033021
[Gaussian] [已完结]溶剂化作用 (1/945) luojin7653 2012-08-10 2012-08-10 21:35:18 by 六世之爱
[Gaussian] 【讨论】关于G03里guess=only的一个疑惑。 (3/1246) qzhaosdu 2010-12-09 2012-08-10 14:33:24 by nyzhaoyin
[Gaussian] [已完结]高斯出现的大问题 (3/1435) liu261591984 2012-08-09 2012-08-10 08:44:15 by taoyunwen
[Gaussian] [已完结]请教高手对比一下 Gaussian 和VASP 之优缺点以及适用范围？ (1/2969) dyc_2008 2012-08-07 2012-08-10 07:56:40 by shialchemy
[Gaussian] 高斯计算问题 (4/1184) liu261591984 2012-08-09 2012-08-09 16:19:29 by wuming--007
[Gaussian] [已完结]有30%HF的方法吗？ (2/505) huangshp 2012-08-06 2012-08-09 12:35:35 by lihb734
[Gaussian] [已完结]高斯求救 (5/835) liu261591984 2012-08-07 2012-08-09 11:05:27 by liu261591984
[Gaussian] 无语了…… (5/628) sq1234 2012-08-05 2012-08-08 00:21:30 by 飞行鸟
[Gaussian] [已完结]零点能和频率的scale factor是相同的吗 (9/1427) lixiaocat 2012-08-06 2012-08-08 00:20:02 by 飞行鸟
[Gaussian] 优化与频率计算的分子对称性 (6/1341) ZJboy 2012-08-04 2012-08-07 17:18:17 by ZJboy
[Gaussian] gaussian自动退出 (1/598) sq1234 2012-08-07 2012-08-07 17:13:36 by lishijunzong
[Gaussian] 大家都进来谈谈量化计算怎样对实验进行指导？ (2/550) tangbaowei 2012-08-03 2012-08-06 12:32:28 by t13340033021
[Gaussian] [已完结]G03 L9999 大家帮忙看看该怎么改 maxcycles 和maxstep都试过了 (9/2130) tangshi141 2012-07-25 2012-08-06 11:35:14 by 啸月天狼
[Gaussian] [已完结]求助高斯计算出错error：segmentation violation (1/4080) chengjie_l 2012-08-02 2012-08-03 19:58:26 by yoghurt117
[Gaussian] [已完结]过渡态~~ (1/835) sdzccww 2012-08-02 2012-08-02 23:59:19 by scottfreedom
[Gaussian] [已完结]我想计算亚硝酸钠的优化后的能量，谁可以帮我做一下？ (0/231) 78494428 2012-08-01 2012-08-01 19:50:03 by 78494428
[Gaussian] [已完结]ModRedundant势能面扫描出错 (0/553) zhoulm338 2012-08-01 2012-08-01 19:05:28 by zhoulm338
[Gaussian] 有没有办法让GS算完后自动关闭计算机？ (2/566) alix 2012-08-01 2012-08-01 11:24:01 by nyzhaoyin
[Gaussian] [已完结]914错误求解决方案 (6/934) 啸月天狼 2012-07-31 2012-07-31 17:33:06 by 啸月天狼
[Gaussian] [已完结]三位势能面扫描 (0/518) 啸月天狼 2012-07-31 2012-07-31 14:33:56 by 啸月天狼
[Gaussian] 求问高手关于一个加成反应的高斯计算 (2/513) abraham89 2012-07-29 2012-07-31 14:33:46 by shengxiang
[Gaussian] [已完结]利用TS 方法优化过渡态出错 (4/1292) zhoulm338 2012-07-30 2012-07-31 14:32:14 by shengxiang
[Gaussian] [已完结][关贴]想做一些卟啉的模拟计算，请做过类似工作的大侠帮忙报一下你们电脑的配置 (评阅-5) (1/476) 随风奔驰1018 2012-07-30 2012-07-30 23:59:02 by liuhuisfp
[Gaussian] [已完结]请教关于零点能校正的问题 (5/2267) chaowen1314 2011-09-23 2012-07-30 18:45:42 by sdzccww
[Gaussian] [已完结][关贴]二维势能面扫描结果如何解析？ (0/848) vsl74 2012-07-30 2012-07-30 14:03:15 by vsl74
[Gaussian] [已完结]怎么画出delocalized π occupied orbitals？    ( 1 2 ) (11/1219) 飞行鸟 2012-07-26 2012-07-30 08:55:55 by zhou2009
[Gaussian] [已完结]如何从量化角度分析影响氢键形成的影响因素 (3/1579) lmyiop 2012-07-28 2012-07-29 20:49:09 by sobereva
[Gaussian] [已完结]gaussian能直接得到振动模式的对称操作码 (2/593) xixi1007 2012-07-28 2012-07-29 13:41:09 by daiyulan85
[Gaussian] [已完结]怎么寻找过渡态和中间体    ( 1 2 ) (11/2250) zhoulm338 2012-07-27 2012-07-29 10:26:07 by zhoulm338
[Gaussian] [已完结]高斯优化后的分子轨道    ( 1 2 ) (11/2205) ^隐形的翅膀^ 2012-07-10 2012-07-28 09:40:42 by atm123
[Gaussian] [已完结]计算活化能时用sdf能量还是G (1/666) aywater 2012-07-27 2012-07-28 06:54:35 by 幸福男人
[Gaussian] [已完结]用赝势混合基组的时候不能使用guess=input 么? (3/697) t13340033021 2012-07-21 2012-07-27 12:48:43 by cxyuan09
[Gaussian] 关于高斯G2计算生成韩的问题 (1/1108) jingetiema61 2012-07-18 2012-07-27 09:19:49 by cxyuan09
[Gaussian] [已完结]高斯计算线性分子电子态结果中∑+(或-)电子态的+、-号怎么判断？ (0/517) lingznpmg 2012-07-25 2012-07-26 16:56:17 by lingznpmg
[Gaussian] [已完结]IRC能量升高？？？ (1/809) astringent 2012-07-18 2012-07-26 08:34:03 by wxl3862886
[Gaussian] 关于计算哪个官能团上的H的活性大 (5/1161) 78494428 2012-07-22 2012-07-26 07:41:48 by 书万里
[Gaussian] [已完结]高斯能量计算收敛问题，化学反应过渡态能垒图    ( 1 2 ) (10/4638) 虎毛 2012-07-24 2012-07-25 23:10:26 by chembetsey
[Gaussian] [已完结]G03求解单点能，在l401终止，求助问题解决 (3/675) alixy2 2012-07-25 2012-07-25 21:53:20 by yanrding
[Gaussian] 考虑BSSE的结构优化问题 (8/1680) kingleaves 2012-07-13 2012-07-25 15:44:18 by xrchen66
[Gaussian] [已完结]求问控制Gaussian output有效数字的keywords是什么 (1/481) fresco 2012-07-22 2012-07-25 15:31:53 by beefly
[Gaussian] [已完结]绝热电子亲和能的计算 (1/920) lingznpmg 2012-05-03 2012-07-25 15:31:26 by lingznpmg
[Gaussian] [已完结]溶剂化自由能一定小于零么？ (1/1117) vigaryang 2012-07-15 2012-07-25 15:30:51 by easygeton
[Gaussian] [已完结]频率计算出现的warning是怎么回事啊    ( 1 2 3 ) (24/2025) xyz7819227 2012-07-22 2012-07-25 11:25:31 by xyz7819227
[Gaussian] [已完结]极化率单位立方A与eV^-2的关系 (0/1397) qshine0210 2012-07-23 2012-07-24 15:41:07 by qshine0210
[Gaussian] [已完结]G09中如何计算溶剂化自由能 (0/869) 静芳丽涛 2012-07-21 2012-07-24 15:39:59 by 静芳丽涛
[Gaussian] [已完结]Gaussview中振动位移的箭头显示 (0/1131) handsome_yj 2012-07-16 2012-07-24 15:39:04 by handsome_yj
[Gaussian] [已完结]关于charge关键词的出错，请大家帮忙解决一下 (7/1226) 行云流水cs 2012-06-13 2012-07-24 15:01:08 by qishiyy
[Gaussian] [已完结]求助高斯中出现错误 希望帮忙解决 (9/2859) liu261591984 2012-07-22 2012-07-24 10:38:34 by liu261591984
[Gaussian] [已完结]请问在Linux系统中怎样终止正在运行的高斯计算？ (4/4486) jdztcxy 2012-07-21 2012-07-23 21:47:47 by jdztcxy
[Gaussian] [已完结]GS09错误，高手请支个招！ (3/876) glhou 2012-07-22 2012-07-23 21:05:28 by meteoric30
[Gaussian] [已完结]gaussian09计算出错，求高手指教 (5/1718) cuishuai1234 2012-07-23 2012-07-23 16:59:39 by cuishuai1234
[Gaussian] 【求助】大家帮忙看看这个轨道对称性怎么才能变成组态是2-A2呢？ (2/489) qzhaosdu 2010-11-30 2012-07-23 09:02:38 by lingznpmg
[Gaussian] [已完结]TiO2（101）晶面的优化    ( 1 2 ) (13/2746) chemistryxrw 2011-05-04 2012-07-22 20:39:19 by lics19870210
[Gaussian] [已完结]运行NBO计算出错 (3/1344) aqyzgsab 2012-07-18 2012-07-22 19:12:55 by aqyzgsab
[Gaussian] [已完结]gaussian的激发态的输出怎么看 (1/1212) kxhanna 2012-07-03 2012-07-22 19:11:41 by tudoudigua
[Gaussian] [已完结]关于Gaussian计算用的服务器的问题 (4/1393) 2010000174 2012-06-14 2012-07-22 17:24:53 by easygeton
[Gaussian] [已完结]自旋密度怎么画啊，大虾来帮忙解答啊 (6/1237) xyz7819227 2012-07-11 2012-07-22 14:44:34 by xyz7819227
[Gaussian] [已完结]ONIOM分层计算公式 (1/1268) 026li 2012-07-20 2012-07-21 21:27:08 by meteoric30
[Gaussian] [已完结]LiCN-LiCN-LiCN-LiCN的优化问题，使用mp2/aug-cc-pvtz为什么不收敛 (2/571) haidaoqi789 2012-07-16 2012-07-21 19:23:13 by gujing136
[Gaussian] [已完结]用gaussian优化时，用cp方法与不用cp方法对结果有什么影响 (2/675) qishiyy 2012-07-20 2012-07-21 19:22:09 by gujing136
[Gaussian] [已完结]当拟合电荷到电势时，同时也在每一个原子中心拟合一个点偶极矩。点偶极矩是什么意思 (1/548) qishiyy 2012-07-18 2012-07-21 15:37:24 by sobereva
[Gaussian] [已完结]一个奇怪的计算结果--大家帮看看！ (6/2673) swfctheochem 2012-07-17 2012-07-21 15:14:39 by swfctheochem
[Gaussian] [已完结][关贴]在有机小分子太阳能电池中 富勒烯C70作为受体时的HOMO和LUMO是多少? (8/1264) senen 2012-07-18 2012-07-20 21:39:23 by senen
[Gaussian] [已完结]GAUSSIAN03电脑设置问题 (4/993) lixmc 2012-07-20 2012-07-20 19:02:14 by lishijunzong
[Gaussian] GV中关于自由基的输入问题 (2/587) 111222000 2012-07-19 2012-07-20 15:54:55 by 111222000
[Gaussian] 谁能谈谈量子化学怎样指导实验？ (4/860) tangbaowei 2012-07-19 2012-07-20 08:07:34 by tangbaowei
[Gaussian] [已完结]#p ccsd(t)/cc-pwCVQZ iop(5/13=1) opt freq 提示输入文件有错 用的是GS09 (8/2651) zhouzhongjunzzj 2011-10-21 2012-07-20 06:44:18 by lipeng87
[Gaussian] [已完结]NBO电荷比较亲电活性大小 (8/3071) feiyang1210 2012-07-16 2012-07-18 17:02:52 by sobereva
[Gaussian] [已完结][关贴]菜鸟求助：Fe-ZSM-5模型优化中出现问题 (2/855) yp_03 2012-07-17 2012-07-18 14:03:54 by yp_03
[Gaussian] [已完结]【求助】怎样计算出休克尔能级呢？ (8/1996) 阿泰斯特 2012-06-09 2012-07-18 09:29:21 by lywiailyw
[Gaussian] [已完结]问个简单的操作问题 (5/830) tangshi141 2012-07-15 2012-07-17 22:13:33 by tangshi141
[Gaussian] [已完结]gaussian中计算含过渡金属铱体系时方法选择 (2/874) haixia689 2012-07-16 2012-07-17 11:36:13 by haixia689
[Gaussian] [已完结]那位大侠有GaussView软件啊 可不可以给我传一份啊 (3/616) bang881029 2012-07-10 2012-07-16 22:22:39 by lipeng87
[Gaussian] [已完结]Gaussian03 中DFT里怎么没有PW91PW91方法呢？ (7/2048) iacwj03 2012-07-14 2012-07-16 22:09:17 by lipeng87
[Gaussian] [已完结]激发态频率 (1/428) yvette_217 2012-06-07 2012-07-16 19:09:46 by gmy1990
[Gaussian] [已完结]急问用高斯如何计算磁化率 (1/975) ronnie5031 2012-06-26 2012-07-16 19:09:17 by ronnie5031
[Gaussian] [已完结]gaussian 优化出现问题，请问怎么解决啊？急! (3/947) bambi99 2012-06-20 2012-07-16 19:01:26 by 周帅happy
[Gaussian] [已完结]求助关于高斯计算 (1/597) ZZU2011 2012-06-30 2012-07-16 18:59:08 by 书万里
[Gaussian] 【求助】急求各位大虾 (1/435) 六块石头 2010-10-12 2012-07-16 18:53:20 by woxiangfei
[Gaussian] [已完结]求助二茂铁和它的氧化态的自旋多重度该怎么设 (6/2209) nedved33 2012-05-17 2012-07-16 18:48:12 by nedved33
[Gaussian] [已完结]固定键长优化 (5/1527) cjl1761 2012-07-14 2012-07-16 16:43:16 by cjl1761
[Gaussian] [已完结][关贴]求助利用TD-M06-2X优化团簇激发态的问题，谢谢 (0/771) suosuosky 2012-07-16 2012-07-16 09:18:08 by suosuosky
[Gaussian] [已完结]想买个高斯09程序，大概多少钱啊？ (2/2814) voleyes 2012-07-14 2012-07-15 14:21:26 by 追梦王子
[Gaussian] [已完结]【求助】高斯计算HOMO轨道如何选用基函数？ (5/1709) 阿泰斯特 2012-07-13 2012-07-14 21:30:32 by Siriusgoul
[Gaussian] [已完结]关于自由基引发剂的计算问题 (1/424) ldzh0531 2012-07-12 2012-07-13 22:16:24 by ldzh0531
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