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[Gaussian] [已完结]用高斯09计算的tddft方法优化激发态出现问题如何解决？    ( 1 2 ) (15/3430) wutongshun 2011-04-26 2012-08-16 07:53:52 by lihb734
[Gaussian] [已完结]激发态优化---能量震荡---502错误 (7/1432) 阳光向上666 2011-09-09 2012-08-16 07:09:04 by beefly
[Gaussian] 【求助】高斯菜鸟求助激发态问题    ( 1 2 3 ) (24/1634) 香奈儿3182 2010-10-29 2012-08-16 05:53:27 by 梦话
[Gaussian] [已完结]过渡态优化不收敛，急！！！ (8/2089) 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 ) (17/2061) 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 ) (11/1686) qzhost 2012-08-11 2012-08-15 15:57:58 by qzhost
[Gaussian] [已完结]高斯03求助 (6/679) xxjiang 2012-08-14 2012-08-14 17:19:02 by RainSun001
[量化新手 ] [已完结]超精细相互作用下的自旋翻转 (7/2047) gzgzgz 2011-08-06 2012-08-14 09:01:42 by xukaixkx
[Gaussian] [已完结]分子轨道图    ( 1 2 ) (12/1371) dreamyeye 2012-05-15 2012-08-13 10:55:50 by 312080310
[Gaussian] 【求助】计算频率时出错 (9/1291) 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 (5/1805) 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 (1/413) 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？ (5/1447) 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 (6/2450) 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 (6/2381) 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？？ (11/1873) ronnie5031 2010-11-17 2012-08-11 14:19:57 by wuming--007
[量化新手 ] [已完结]请教关于量子化学的学习方法 (3/1208) houhou1988 2012-08-09 2012-08-11 13:13:28 by 雪狼乖乖
[Gaussian] [已完结][关贴]gauss优化二面角 (4/676) zhuimengren75 2012-08-10 2012-08-11 10:06:36 by t13340033021
[其他] [已完结]LDOS和轨道成分的关系 (3/790) zzl7337 2012-07-20 2012-08-10 22:08:36 by shialchemy
[Gaussian] [已完结]溶剂化作用 (1/907) 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。 (3/1024) qzhaosdu 2010-12-09 2012-08-10 14:33:24 by nyzhaoyin
[Gaussian] [已完结]高斯出现的大问题 (3/1218) liu261591984 2012-08-09 2012-08-10 08:44:15 by taoyunwen
[其他] [已完结][关贴]文章的修改意见怎么回复啊 (5/964) 肖潇 2012-08-08 2012-08-10 08:39:49 by 肖潇
[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？ (1/2902) dyc_2008 2012-08-07 2012-08-10 07:56:40 by shialchemy
[其他] [已完结]水分子震动时 (2/1914) ryry0117 2012-08-08 2012-08-10 07:51:52 by shialchemy
[Gaussian] 高斯计算问题 (4/1033) liu261591984 2012-08-09 2012-08-09 16:19:29 by wuming--007
[Gaussian] [已完结]有30%HF的方法吗？ (2/430) huangshp 2012-08-06 2012-08-09 12:35:35 by lihb734
[Gaussian] [已完结]高斯求救 (5/671) liu261591984 2012-08-07 2012-08-09 11:05:27 by liu261591984
[ADF/Dal ] [已完结]继续adf (3/654) mmmy007 2012-08-05 2012-08-08 20:12:59 by qlihytc
[Gaussian] 无语了…… (5/541) 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 (9/1222) lixiaocat 2012-08-06 2012-08-08 00:20:02 by 飞行鸟
[其他] 做量化方法的必须要有物理背景 (8/1423) dreamyeye 2012-08-07 2012-08-07 23:18:22 by valleyhe
[其他] [已完结]求助文献是否被SCI检索 (4/408) yangzhaodi1978 2012-08-07 2012-08-07 21:18:58 by yangzhaodi1978
[Gaussian] 优化与频率计算的分子对称性 (6/1097) ZJboy 2012-08-04 2012-08-07 17:18:17 by ZJboy
[Gaussian] gaussian自动退出 (1/565) sq1234 2012-08-07 2012-08-07 17:13:36 by lishijunzong
[HyperCh ] [已完结]HYPERCHEM (0/555) janet466158 2012-08-07 2012-08-07 16:41:26 by janet466158
[NBO/AIM] [已完结]关于NBO不能并行的讨论 (2/804) kathy2008 2012-07-11 2012-08-07 15:48:55 by qchem
[其他] [已完结]如何将cif文件在diamond中转化成mol文件 (0/455) tanwanbaobao 2012-08-06 2012-08-06 21:06:37 by tanwanbaobao
[其他] 纯计算不仅可以发JACS，还可以发Science (3/1494) coolrainbow 2012-08-05 2012-08-06 20:56:58 by zhongrl898
[其他] [已完结]分子的HOMO、LOMO 能量 (7/1863) mariclewei 2012-07-31 2012-08-06 13:23:29 by xyz7819227
[Gaussian] 大家都进来谈谈量化计算怎样对实验进行指导？ (2/502) 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 (9/1812) tangshi141 2012-07-25 2012-08-06 11:35:14 by 啸月天狼
[其他] 纯计算不仅可以发JACS，还可以发Science (7/1197) coolrainbow 2012-08-05 2012-08-06 10:53:59 by ZJboy
[ADF/Dal ] [已完结]帮忙做DFT caclulation (0/453) lhjxgy 2012-08-05 2012-08-05 22:02:19 by lhjxgy
[量化图形 ] 【求助】Materials Studio 中作的图能导入GaussView吗？ (9/2480) gongshua 2010-03-05 2012-08-05 21:20:15 by xx4751
[其他] [已完结]有关BLA值的计算 (0/873) 365tian 2012-08-05 2012-08-05 15:51:14 by 365tian
[量化图形 ] 【求助】guassview优化酞菁铜    ( 1 2 3 ) (20/2370) xijiewei 2010-04-26 2012-08-04 22:52:44 by ZJboy
[Gaussian] [已完结]求助高斯计算出错error：segmentation violation (1/3981) chengjie_l 2012-08-02 2012-08-03 19:58:26 by yoghurt117
[Gaussian] [已完结]过渡态~~ (1/730) sdzccww 2012-08-02 2012-08-02 23:59:19 by scottfreedom
[量化新手 ] 如何分析一个体系的基态多重度 (5/1655) kingswordscu 2012-07-16 2012-08-02 14:16:47 by liqx
[其他] [已完结]insightII同源模建问题 (4/832) haiyanqian 2012-07-28 2012-08-02 10:57:42 by haiyanqian
[量化新手 ] [已完结]求助 d电子和费米能级的关系 改变电极电势如何影响d电子 (1/2320) ziliao1035 2012-08-01 2012-08-02 09:25:41 by meteoric30
[其他] 见到小卒哥了，激动啊！    ( 1 2 3 4 ) (31/2013) dreamyeye 2012-07-29 2012-08-01 22:03:10 by yanrding
[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？ (0/204) 78494428 2012-08-01 2012-08-01 19:50:03 by 78494428
[Gaussian] [已完结]ModRedundant势能面扫描出错 (0/511) 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？ (2/518) alix 2012-08-01 2012-08-01 11:24:01 by nyzhaoyin
[Gaussian] [已完结]914错误求解决方案 (6/841) 啸月天狼 2012-07-31 2012-07-31 17:33:06 by 啸月天狼
[ADF/Dal ] [已完结]怎样设置只显示σ-键或π-键 (0/315) mmmy007 2012-07-31 2012-07-31 15:43:23 by mmmy007
[Gaussian] [已完结]三位势能面扫描 (0/492) 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 (2/463) 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 (4/1138) 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) (1/425) 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 (5/1985) chaowen1314 2011-09-23 2012-07-30 18:45:42 by sdzccww
[其他] COSMOtherm 和 ADF中的COSMO-RS (1/866) dgcrcat 2012-06-17 2012-07-30 14:26:24 by strive123123
[Gaussian] [已完结][关贴]二维势能面扫描结果如何解析？ (0/811) 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 ) (11/1045) 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 (3/1423) 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 (2/525) 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 ) (11/1882) zhoulm338 2012-07-27 2012-07-29 10:26:07 by zhoulm338
[文章故事] Zn能否以正3价氧化态存在？最新一篇JACS纯gauss计算文章评述    ( 1 2 ) (评阅+5) (QC强帖+1)(17/4818) ChemiAndy 2012-06-29 2012-07-29 08:00:40 by wcj668899
[量化新手 ] 心得的心得 (3/860) zhou2009 2012-07-27 2012-07-28 10:12:35 by 独唱团
[Gaussian] [已完结]高斯优化后的分子轨道    ( 1 2 ) (11/1976) ^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 (1/587) aywater 2012-07-27 2012-07-28 06:54:35 by 幸福男人
[其他] 中科院高能所核能纳米组招收客座研究生2-3名    ( 1 2 3 ) (20/2543) bluejh 2011-07-13 2012-07-27 22:33:55 by tiechong
[Semi-em ] [已完结][关贴]分子构型内坐标 (2/1006) 医无止境 2012-07-27 2012-07-27 16:28:45 by 医无止境
[Gaussian] [已完结]用赝势混合基组的时候不能使用guess=input 么? (3/571) t13340033021 2012-07-21 2012-07-27 12:48:43 by cxyuan09
[其他] [已完结]一个两步的反应 怎么求总反应的速率 (1/1790) lixiaocat 2012-07-06 2012-07-27 11:49:42 by chembetsey
[Gaussian] 关于高斯G2计算生成韩的问题 (1/1049) jingetiema61 2012-07-18 2012-07-27 09:19:49 by cxyuan09
[HyperCh ] [已完结]如何更改hyperChem软件中内置的水介质改为其它溶液？ (0/654) shijiehua 2012-07-11 2012-07-27 09:14:45 by shijiehua
[ChemOff ] [已完结]前线轨道能隙 (8/1710) yzqcqumse 2012-07-24 2012-07-26 22:25:41 by yzqcqumse
[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？ (0/488) lingznpmg 2012-07-25 2012-07-26 16:56:17 by lingznpmg
[Gaussian] [已完结]IRC能量升高？？？ (1/716) 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 (5/1070) 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 ) (10/4023) 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 (3/536) alixy2 2012-07-25 2012-07-25 21:53:20 by yanrding
[Gaussian] 考虑BSSE的结构优化问题 (8/1472) 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 (1/430) 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 (1/895) 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？ (1/1072) 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 ) (24/1664) xyz7819227 2012-07-22 2012-07-25 11:25:31 by xyz7819227
[量化新手 ] [已完结]量子极限指什么？ (4/3354) zhanglx8632 2012-05-21 2012-07-24 20:53:10 by 小红豆
[量化新手 ] [已完结][关贴]求助：跟踪计算模拟软件选择 (3/1148) gongyiweimu 2012-07-17 2012-07-24 17:37:43 by gongyiweimu
[Gaussian] [已完结]极化率单位立方A与eV^-2的关系 (0/1354) qshine0210 2012-07-23 2012-07-24 15:41:07 by qshine0210
[其他] [已完结]重芳烃及MTBE储罐与汽油油库设计主要区别？ (0/662) dolphin2768 2012-07-16 2012-07-24 15:40:46 by dolphin2768
[其他] [已完结]求助 (0/213) chaowen1314 2012-07-21 2012-07-24 15:40:29 by chaowen1314
[Gaussian] [已完结]G09中如何计算溶剂化自由能 (0/833) 静芳丽涛 2012-07-21 2012-07-24 15:39:59 by 静芳丽涛
[其他] [已完结]在ATK中怎样计算分子投射自洽哈密顿态 ？？/ (0/344) 风飘儿 2012-07-14 2012-07-24 15:39:43 by 风飘儿
[Gaussian] [已完结]Gaussview中振动位移的箭头显示 (0/1093) 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 (7/1023) 行云流水cs 2012-06-13 2012-07-24 15:01:08 by qishiyy
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