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[热点] 285求调剂 AZMK 2026-04-03 刚刚
[Gaussian] 【求助】100个原子可以做反应过渡态么？其中还包含一个金属 (6/1107) wutongshun 2011-04-06 2011-04-07 23:27:06 by foreverpanda
[Gaussian] 【求助】cif文件导出 (0/567) mountwar 2011-04-07 2011-04-07 22:17:12 by mountwar
[Gaussian] 【求助】IRC计算问题 (16/2903) lijie110 2011-03-24 2011-04-07 21:58:28 by boylc789
[Gaussian] 【讨论】g09中计算激发态性质cis和TD可以混合用？ (2/350) zky322003 2010-12-02 2011-04-07 21:49:05 by woxiangfei
[其他] 【求助】弱弱的问一下：Gamess（win版）的.msi文件怎么装啊？ (0/353) 寒雨人生 2011-04-07 2011-04-07 20:59:32 by 寒雨人生
[Gaussian] 【讨论】TDDFT计算中遇到的问题 (0/380) cwdong8309 2011-04-07 2011-04-07 17:08:26 by cwdong8309
[其他] 【请教】被jpc据了该投哪去 (11/1558) tiechong 2011-04-07 2011-04-07 16:52:51 by forestwolf9291
[Gaussian] 【求助】C60与5个噻吩优化 (2/352) kathy2008 2011-01-29 2011-04-07 16:24:53 by meteoric30
[Gaussian] 【求助】有机铝醇盐的水解聚合 (0/739) xinglaidor 2011-04-07 2011-04-07 16:02:16 by xinglaidor
[Gaussian] 【求助】求高手指点迷津 这个gaussian程序哪错了啊 (3/780) a-b-c 2011-04-02 2011-04-07 14:58:43 by xj544
[Gaussian] 【求助】关于Mulliken population (2/432) jinwenyang 2011-04-07 2011-04-07 11:55:10 by 375642546
[Gamess/ ] 【求助】如何将GAMESS计算的分子轨道导出，进一步进行其他计算？ (6/1062) ywfsxh 2011-04-06 2011-04-07 10:20:15 by yflchx
[其他] 【经验】提议成立理论化学互引互审团 (6/599) tiechong 2011-03-14 2011-04-07 08:17:23 by csfn
[其他] 【求助】求助电子书 徐光宪的量子化学 全册 (8/1504) qifu 2011-03-11 2011-04-06 21:44:37 by tjpm
[Gaussian] 【求助】gaussian gen (7/774) chuchu6816 2011-04-01 2011-04-06 18:36:10 by hxbnfylt
[Gaussian] 【求助】Freq中振动模式的归属 (11/1905) hustyh0801 2011-02-21 2011-04-06 16:34:56 by fatpig8832
[量化新手 ] 【求助】关于irc走过渡态 (9/946) 书万里 2011-04-05 2011-04-06 16:31:37 by 书万里
[Gaussian] 【求助】构象异构体的能垒计算 (5/2538) haibo66878779 2011-03-29 2011-04-06 16:28:55 by fatpig8832
[其他] 【求助】怎样计算分子能级 (2/747) 李文博 2011-04-06 2011-04-06 16:10:25 by 李文博
[量化图形 ] 【求助】在GView中如何将坐标移到中心位置 (2/283) woxiangfei 2011-04-06 2011-04-06 15:21:20 by zmcommon
[其他] 【求助】如何用spdb viewer 补齐pdb文件中缺少的残基？    ( 1 2 ) (14/2569) fantastic 2009-08-11 2011-04-06 12:51:49 by union_david
[ChemOff ] 【求助】用chem3D能知道一个小分子的molecular size吗？ (1/837) tudorjustin 2011-04-05 2011-04-06 09:49:15 by heyo_123
[量化新手 ] 【求助】irc分析有必要跑完所有点吗？ (4/522) 书万里 2011-04-04 2011-04-06 09:03:40 by 书万里
[Gaussian] 【求助】求助：用Gausssum模拟紫外吸收光谱图时的半峰宽是多少呀 ，怎么写 (2/1520) tangss1981 2011-04-05 2011-04-06 08:08:30 by gmy1990
[Gaussian] 【求助】高斯 CCSD l801 错误    ( 1 2 ) (11/1968) xiaofen 2010-01-07 2011-04-05 22:01:23 by beefly
[Gaussian] 【求助】利用Gaussian中PBC模块建模并计算单点能问题，谢谢！ (1/450) luckyheizi 2011-04-03 2011-04-05 19:26:55 by oyljw
[Gaussian] 【求助】密立根电荷和NBO电荷的差异 (4/1919) niuwenyu86 2011-02-26 2011-04-05 19:18:50 by oyljw
[其他] 【求助】锆元素的离子外层电子结构怎么写，多谢 (2/1596) heihei_111 2011-04-04 2011-04-05 19:06:32 by oyljw
[Gaussian] 【求助】IRC    ( 1 2 ) (12/756) 20902006 2010-06-24 2011-04-05 12:57:21 by boylc789
[NBO/AIM] 【求助】在对porphyrin-Magnesium进行NBO后，发现porphyrin是donor，不怎么合常理。 (2/297) kathy2008 2011-04-05 2011-04-05 12:55:55 by boylc789
[Gaussian] 【求助】求gausssian view 3 以上windows 版 (1/336) 糖豆豆 2011-04-04 2011-04-05 09:14:36 by mengfc
[Molpro/ ] 【求助】molpro里面的外推 (1/546) xiaosui1982 2010-11-02 2011-04-04 21:04:21 by gaosimeng
[Gaussian] 【求助】chk 文件不能正常转为fchk文件是为什么啊 (2/562) Aari123 2011-04-01 2011-04-04 20:35:16 by 伟明
[量化图形 ] 【求助】无法用Gaussianview的MO Editor生成chk文件 (2/551) nigelallan 2011-03-17 2011-04-04 14:03:51 by wntc
[其他] 【讨论】对称性-坐标轴的选择 (2/425) kerro 2011-04-04 2011-04-04 12:16:12 by mchen10
[Molpro/ ] 【求助】MOLPRO SO-ECP 是否需要 加权 (2/602) mchen10 2011-04-03 2011-04-04 10:40:54 by mchen10
[Gaussian] 【求助】请问大家如何去定义一个gaussian中没有的溶剂？ (3/1327) zhengpc3505 2011-03-13 2011-04-04 09:59:30 by boylc789
[Turbomo ] 1 (0/303) zhangcaifeng 2011-04-04 2011-04-04 09:22:19 by zhangcaifeng
[ChemOff ] 【求助】Chem3D Ultra画出的图，怎样在原子上手动标编号 (1/2298) xiaoke8811 2011-04-03 2011-04-03 20:57:38 by gougaozhan
[量化新手 ] 【求助】能垒要多大才算正常？？ (3/703) 书万里 2011-04-03 2011-04-03 19:53:04 by 书万里
[其他] 【求助】外行求助：深入淺出的教材 (0/252) jiaweili2001 2011-04-03 2011-04-03 19:37:55 by jiaweili2001
[Gaussian] 【求助】Guassian计算Raman，可否设定激光光频率？ (0/337) vividwill 2011-04-03 2011-04-03 17:16:13 by vividwill
[Gaussian] 【求助】得不到稳定的结构，怎么办？ (1/330) Maggie.zhou 2011-04-02 2011-04-03 16:36:02 by aimonkey
[量化新手 ] 【求助】同一参考态分子的绝热和垂直激发能哪个大 (2/736) lilier 2011-04-02 2011-04-03 08:40:46 by lihb734
[Gaussian] 【求助】TD算光谱out文件求助 (6/976) lmxue 2009-06-26 2011-04-03 00:58:00 by blueybz
【求助】td计算三重态问题 (8/2854) kewei09 2009-09-17 2011-04-03 00:55:39 by blueybz
[其他] 【求助】二十面体Ih群的群表 (1/956) sdjgdu 2011-04-02 2011-04-02 22:59:36 by beefly
[Gaussian] 【求助】输入文件的坐标是Z矩阵还是笛卡尔坐标形式，对固定键长优化的计算结果有没有� (0/421) zhangwc5020 2011-04-02 2011-04-02 20:55:48 by zhangwc5020
[NBO/AIM] 【求助】如何产生gmsnbo.f这个文件 (1/367) kathy2008 2011-03-25 2011-04-02 18:56:57 by ifmc1234
[量化新手 ] 【求助】要想深入了解聚合物的量子化学计算方法，是不是先要学好从头计算？ (0/430) bruceleem 2011-04-02 2011-04-02 16:03:37 by bruceleem
[Gaussian] 【求助】Weighted Ensemble Sampling什么意思 (2/370) zhulty 2011-03-31 2011-04-02 15:49:52 by zhulty
[Gaussian] 【求助】求高手指点迷津 急用 (15/1405) 午夜咖啡 2011-03-20 2011-04-02 09:36:55 by 午夜咖啡
[Gaussian] 【求助】急！哪位大侠帮忙算算... (8/1783) phoeby_ice 2011-04-01 2011-04-02 09:16:03 by jiewei
[Gaussian] 【求助】请问我优化好了一个分子之后该怎么改变它的坐标方向？ (5/1090) woxiangfei 2011-04-01 2011-04-02 00:20:11 by fds329
[其他] 【求助】求 胞嘧啶 实验值 键长和键角 (1/285) zhaowei_2010 2011-04-01 2011-04-01 22:24:18 by yoghurt117
[Gaussian] 【求助】甲醛分子轨道图 (4/2125) chuchu6816 2011-03-25 2011-04-01 21:41:10 by chuchu6816
[Gaussian] 【求助】chk文件转换成fchk文件出现错误 (15/4179) zhangtianyun 2011-01-11 2011-04-01 21:39:41 by forestwolf9291
[Gaussian] 【求助】请问中间体的问题！ (2/401) zenzhiwen163 2010-01-05 2011-04-01 16:29:59 by 6781022
[Gaussian] 【求助】关于含过渡金属元素体系的有关对称性破损的gjf文件 (1/375) lingznpmg 2011-03-31 2011-04-01 16:10:08 by lingznpmg
[Gaussian] 【求助】关于对键长扫描的问题 (1/729) efeyer 2011-04-01 2011-04-01 16:01:04 by xuefangyu09
[个人文集] 【coolrainbow个人文集】小分子实验结构与理论计算的对应关系 (评阅+10) (QC强帖+1)(5/2028) coolrainbow 2011-03-21 2011-04-01 14:59:33 by yasistar
[Gaussian] 【求助】在gaussview只能部分打开.fch文件    ( 1 2 ) (12/2307) conan3020 2011-03-28 2011-04-01 09:49:27 by flowerge
[量化新手 ] 【讨论】纯理论也发JACS（之一） Ligand-Stabilized Metal Clusters?    ( 1 2 ) (10/982) erylingjet 2011-03-31 2011-04-01 09:17:36 by mchen10
[Gaussian] 【求助】请问有没有guassian gaussianview的中文说明或者知道教程啊 (0/388) oliverxzj 2011-03-31 2011-03-31 21:33:22 by oliverxzj
[Gaussian] 【求助】有人用过MN-GSM软件计算溶剂效应吗 (0/227) chish0000 2011-03-31 2011-03-31 13:26:24 by chish0000
[Gaussian] 【求助】有关高斯软件的一些初级问题 (1/593) 剑魄诗魂 2011-03-30 2011-03-31 10:36:10 by gongyiweimu
[其他] 【求助】多中心积分的计算 (1/346) ope123456789 2011-03-30 2011-03-31 08:42:50 by coolrainbow
[Gamess/ ] 【讨论】如何确定氧气分子各个态的自旋，和对称性？ (5/1131) ywfsxh 2011-03-30 2011-03-30 22:56:56 by ywfsxh
[Gaussian] 【求助】能级计算 (13/1066) kongxue 2011-03-28 2011-03-30 22:44:53 by 伟明
[Gaussian] 【求助】菜鸟求助 (11/1366) gldou 2011-03-30 2011-03-30 21:58:36 by jin912
[Gaussian] [求助]linux装的gaussview怎么是半透明的，如何解决 (10/1669) xk6891 2011-03-30 2011-03-30 20:14:04 by xk6891
[Gaussian] 【求助】问下求出的键解离能 (1/1465) 好一颗大头菜 2010-08-31 2011-03-30 18:54:40 by wzh871115
[ADF/Dal ] 【求助】ADF那些命令控制输出文件呢？ (0/360) 贺仪 2011-03-30 2011-03-30 16:57:42 by 贺仪
[Gaussian] 【求助】用gaussian 计算葡萄糖酸（C6H12O7）的标准生成自由能ΔfG和S (1/1038) zhm638 2011-03-30 2011-03-30 13:24:19 by boylc789
[Gaussian] 【讨论】single point 计算 (7/947) 贺仪 2011-03-26 2011-03-30 12:58:46 by flowerge
[Gaussian] 【求助】大分子结构优化 (1/416) keepss 2011-03-30 2011-03-30 11:13:38 by tangbaowei
[Gaussian] 【求助】前线轨道 (2/405) sunlong650 2011-03-23 2011-03-30 10:52:28 by wenxianliu
[ADF/Dal ] 【求助】占据指定 (1/471) xiaoxiao136 2011-03-29 2011-03-30 10:43:11 by xiaoxiao136
[其他] 【讨论】第一性那个软件计算掺杂前后半导体材料费米能级不默认为零啊？ (0/346) guolianshun 2011-03-30 2011-03-30 10:19:27 by guolianshun
[Gaussian] 【求助】用gaussian09进行优化频率的计算出来L103错误，什么原因啊？？ (3/1445) tpp001 2011-03-18 2011-03-30 09:50:40 by cysqxr
[Gaussian] 【求助】请问用CIS计算激发态，如何保证用的方法是密度泛函呀？？ (4/1125) woxiangfei 2011-03-29 2011-03-30 09:37:13 by Zhang2011
[Gaussian] 【求助】scan曲线怎样导出？ (1/472) suosuosky 2011-03-29 2011-03-30 09:12:20 by daiyulan85
[Gaussian] 【求助】CCSD(T)能量 (2/515) lyy880530 2011-03-29 2011-03-29 23:30:11 by mchen10
[Gaussian] 【求助】BB1K方法，用ts找过渡态怎么老是出现L502错误，怎么解决？ (1/707) yxj1986111 2011-03-29 2011-03-29 22:16:37 by caipingl
[版务] 【其他】量子化学专家顾问们，跟贴领1，2，3月工资，量子化学版发展离不开您！ (评阅+10) (2/366) erylingjet 2011-03-27 2011-03-29 21:20:50 by sculhf
[Gaussian] 【求助】Mulliken atomic spin densities是电子自旋密度吗？ (2/587) zky322003 2011-03-28 2011-03-29 11:43:27 by flowerge
[Gaussian] 【讨论】gaussian 03的pure GGA+密度拟合基组+TD方法 激发态优化 (5/1484) x7511413 2011-01-06 2011-03-28 21:50:02 by djl2008d
[其他] 【转载】理论化学的三大分支 (8/1086) tiechong 2011-03-05 2011-03-28 21:47:14 by djl2008d
[Gaussian] 【求助】求助 关于不同种类钙钛矿模型构建 (2/580) liujodan 2010-12-30 2011-03-28 19:41:22 by valenhou001
[Gaussian] 【求助】Gaussian算例里面的test296由Geom=modela使用模型构建器构建的结构要怎么看啊 (0/438) mophyworld 2011-03-28 2011-03-28 17:44:51 by mophyworld
[Gaussian] 【求助】电化学与高斯 (0/482) hexinchem 2011-03-28 2011-03-28 17:02:03 by hexinchem
[ADF/Dal ] 【求助】adf中有关能级图的做法 (4/857) xiaoxiao136 2011-03-15 2011-03-28 14:28:43 by 贺仪
[Gaussian] 【讨论】如何计算一种化合物的氢键酸性和碱性呢？ (0/864) gaussian08 2011-03-28 2011-03-28 11:21:30 by gaussian08
[NBO/AIM] 【求助】算AIM时有如此信息严重么？Significant integration error for the following (1/450) xiaowandouer 2011-03-27 2011-03-28 10:09:12 by xiaowandouer
[ADF/Dal ] 【求助】用ADF优化γ【Mo8O26】4-构型不理想 (7/1282) sangym 2010-11-02 2011-03-28 09:54:23 by sangym
[Gaussian] 【讨论】请大家支招 (4/366) aimonkey 2011-03-27 2011-03-28 09:22:17 by aimonkey
[版务] 投票:  【调查】有必要开schrodinger、jaguar等子版吗？ (5/654) yjcmwgk 2011-02-10 2011-03-28 09:15:11 by mchen10
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