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全部 文章故事 个人文集 Gaussian 量化图形可视化软件 NBO/AIM ADF/Dalton Molpro/Molcas Gamess/Q-Chem HyperChem/NWChem ChemOffice Multiwfn Turbomole/ORCA SAPT/AOMix/Swizard Semi-empirical 量化新手直通车 Linux应用 其他 版务
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[热点] 限项规定 newfuzzy1 2026-01-26 刚刚
[其他] [已完结]求光致发光理论计算激发和发射光谱的方法 (0/1666) zhchm1987 2012-02-22 2012-02-22 17:03:47 by zhchm1987
[Gaussian] 贡献一个关于gaussian运算出错的网站 (20/2033) ryxiao 2011-11-29 2012-02-22 11:50:30 by yanglina062
[Gaussian] 生成自由基的反应过渡态自旋是多少？ (0/1050) auybv 2012-02-22 2012-02-22 09:31:37 by auybv
[其他] [已完结]中间体的相对能量可能比产物的低吗 (2/443) 肖潇 2012-02-22 2012-02-22 09:01:06 by 肖潇
[Gamess/ ] cclib 处理大于100个原子的系统 (GAMESS, parser) (0/421) fwang2011 2012-02-22 2012-02-22 00:35:10 by fwang2011
[其他] [已完结]强心剂是不是管制药品 (1/404) 太子长琴 2012-02-21 2012-02-22 00:20:16 by beefly
[Gaussian] [已完结]如何计算团簇的裂解能 (3/842) cug_zhang 2011-10-28 2012-02-22 00:06:04 by ?堨�
[量化图形 ] [已完结]如何使用GView 画出CO的结构？ (2/676) 科研小菜 2012-02-21 2012-02-21 21:25:04 by 科研小菜
[HyperCh ] 如何将LUMO或HOMO图片的底色改成浅色，以便凸显优化图 (2/1800) zhuanglhnj 2012-02-20 2012-02-21 16:50:15 by fqh1226
[Gaussian] [已完结]过渡态高手看看，帮忙解决如何寻找这个反应的过渡态 (6/1628) wsyfenglang 2011-05-23 2012-02-21 10:56:02 by xiaoying16
[Gaussian] [已完结]【求助】guassian09中有关Cs 共面 CCSD(T)的问题 (3/1023) hlq3175 2012-02-20 2012-02-21 09:59:38 by zhou2009
[Gaussian] [已完结]Gaussion 读取输入文件出错 (7/1379) lin111ok 2012-02-20 2012-02-21 09:29:17 by 思雨G十年
[Gaussian] [已完结][关贴]激发态优化出现问题 (0/1933) 医无止境 2012-02-21 2012-02-21 08:18:13 by 医无止境
[Gaussian] [已完结]固定原子坐标优化出错，方法试尽，继续求助高手 (0/1251) muxiachuixue 2012-02-20 2012-02-20 19:48:19 by muxiachuixue
[Gaussian] [已完结]怎样向Gaussion中输入分子结构 (5/1426) 追风de老头子 2012-02-18 2012-02-20 19:02:23 by jingetiema61
[Gaussian] [已完结]史上最难，高手请进！ (9/1810) 军拥天下 2011-05-21 2012-02-20 18:01:46 by major016
[Gaussian] [已完结]高斯计算死于9999 (8/2113) 乐逍遥741 2012-02-15 2012-02-20 16:53:00 by 乐逍遥741
[Gaussian] [已完结]Gaussian计算NMR个别原子误差大该怎么调整 (8/2814) furoc 2012-02-19 2012-02-20 15:39:57 by furoc
[HyperCh ] 关于GAUSSVIEW画图 调用问题 (2/712) 梦到内河 2012-02-19 2012-02-20 15:38:38 by 梦到内河
[量化图形 ] [已完结]画个立方面心的结构用什么软件啊 (4/811) nyzhaoyin 2012-02-19 2012-02-20 14:26:26 by nyzhaoyin
[Gaussian] 【求助】高斯计算出现Fatal Problem: The smallest alpha delta epsilon is -0.785373 (7/3792) bjwang 2011-01-31 2012-02-20 10:31:25 by 虫尾巴
[Gaussian] [已完结]相对能量变化曲线的画法 (2/763) 肖潇 2012-02-20 2012-02-20 09:31:56 by 肖潇
[Gaussian] [已完结]二氧化铊TlO2计算能量 (0/600) ryxiao 2012-02-20 2012-02-20 07:35:43 by ryxiao
[Gaussian] [已完结]求助：gaussian中，优化HI没有合适的基组，总是出错，1301错误 (6/1861) dream1021 2012-02-11 2012-02-19 15:27:50 by lishijunzong
[Gaussian] [已完结]Gaussian :#2061 错误 (2/1176) sesy 2012-02-17 2012-02-19 10:02:53 by sesy
[Gaussian] [已完结]关于优化后结果的使用问题 (0/222) furoc 2012-02-18 2012-02-18 19:44:00 by furoc
[Gaussian] [已完结]奇怪    ( 1 2 ) (15/787) zhficcas 2012-02-17 2012-02-18 14:51:27 by zhficcas
[Gaussian] [已完结]Gaussian单点能计算时，能否用某个关键词单独输出库伦势 (0/438) zhangxie919 2012-02-18 2012-02-18 11:35:40 by zhangxie919
[Gaussian] [已完结]ONIOM优化，l9999后restart报错 (2/851) minatomirai 2012-02-15 2012-02-18 10:31:41 by mophyworld
[Gaussian] [已完结]重金求助HOMO/LUMO问题 (5/2120) 锋线杀手 2012-02-15 2012-02-18 10:26:40 by 锋线杀手
[Gaussian] [已完结]很诡异的一个现象！ (1/334) Captain-Jack 2012-02-17 2012-02-18 09:17:58 by zhficcas
[Gaussian] [已完结]gaussian自选多重度的输入问题 (3/1499) hryang 2012-02-15 2012-02-18 09:07:42 by hryang
[Gaussian] [已完结]homo lumo的颜色能否分析反应发生的方式 (4/847) dingniu2 2012-02-17 2012-02-17 21:43:10 by dingniu2
[Gaussian] [已完结][关贴]优化 (4/472) liudiwen 2012-02-16 2012-02-17 09:04:35 by hanpeng972
[Gaussian] [已完结]稀土La的SDD基组输入求教 (3/929) 172304 2012-02-15 2012-02-17 08:26:38 by 172304
[量化新手 ] [已完结]求救贴，关于LCAO-MO自洽场计算的问题 (0/364) dragon0714 2012-02-16 2012-02-16 23:32:35 by dragon0714
[其他] [已完结]染料敏化太阳能电池电子转移动力学研究可以用什么方法来研究（计算化学适用的方法） (2/574) yingtu 2012-01-10 2012-02-16 16:05:50 by doriagy
[Gaussian] [已完结]紫外计算 (5/791) 461018249 2012-02-16 2012-02-16 15:28:32 by 461018249
[Gaussian] [已完结]氢原子在优化过程中从氨基上跑到羧基上去了 (9/848) helitrope 2012-02-14 2012-02-16 15:01:43 by Jasminer
[Gaussian] [已完结]分解机理 (0/217) 至秦helen 2012-02-16 2012-02-16 14:54:31 by 至秦helen
[Gaussian] [已完结][关贴]如何固定分子 (4/428) liudiwen 2012-02-14 2012-02-16 11:34:22 by liudiwen
[量化图形 ] [已完结]Gv 怎么修改atomic radius, 把没显示出来的键显示出来 (4/736) zhangtianyun 2012-02-15 2012-02-16 11:28:22 by yjcmwgk
[Gaussian] [已完结]诚心求教，如何scan。 回复即散分 (2/306) Illusionist 2012-02-14 2012-02-16 11:03:52 by kaegi
[Gaussian] 计算的HOMO/LUMO和实验的趋势不一致，自己倒是吻合的非常好 (8/1415) 雨晨田木 2012-01-12 2012-02-16 10:27:29 by 雨晨田木
[Multiwfn] [已完结]文件打开后窗口自动关闭 (2/515) janetin 2012-02-15 2012-02-16 10:25:21 by janetin
[Gaussian] [已完结]急急! (5/370) liudiwen 2012-01-06 2012-02-16 09:43:16 by nnipp
[Gaussian] 【求助】怎样分析分子间相互作用体系的能量强弱 (4/1478) gothicfat 2010-09-18 2012-02-15 15:06:29 by zhengyanli
[Molpro/ ] [已完结]请教用molpro打印氢分子离子的重叠积矩阵、单电子积分矩阵、偶极矩阵 (3/1353) wenwuxu8992 2012-02-14 2012-02-15 11:00:59 by beefly
[Gaussian] [已完结]BSSE校正 (7/1824) 乐逍遥741 2012-02-12 2012-02-15 10:29:41 by 乐逍遥741
[其他] [已完结][关贴]一个数学问题 (0/190) lyw867 2012-02-15 2012-02-15 09:28:28 by lyw867
[其他] [已完结]多通道反应势能面，计算速率常数软件 (1/487) 醒目苹果倪1707 2012-02-14 2012-02-15 09:14:32 by dreamyeye
[Gaussian] [已完结]弱问一个溶剂模型 (2/380) ryxiao 2012-02-14 2012-02-15 06:39:42 by ryxiao
[HyperCh ] [已完结]hyperchem优化错误了！ (0/625) liyincumt 2012-02-15 2012-02-15 00:15:19 by liyincumt
[其他] [已完结]过氧化二苯甲酰的分子尺寸大小 (0/309) yanstone 2012-02-14 2012-02-14 16:27:49 by yanstone
[其他] 去虚频的软件中 为什么有的OUT文件软件找不到路径呢？ (0/244) kellylg 2012-02-14 2012-02-14 13:37:56 by kellylg
[其他] 过年散金币！    ( 1 2 ) (评阅+10) (54/2314) agent99 2012-01-22 2012-02-14 13:30:47 by hyuxiong
[Gaussian] [已完结]自旋密度问题 (1/349) caozf 2012-02-14 2012-02-14 10:24:00 by zhficcas
[Gaussian] 拜师。。。 (1/312) jingetiema61 2012-02-13 2012-02-14 06:08:05 by 独唱团
[其他] [已完结]求电子书 Molecular Spectroscopy (2/601) PHIP 2012-02-01 2012-02-14 01:56:01 by PHIP
[Gaussian] [已完结]关于gaussian中Au的基组 (0/358) topten-gg 2012-02-14 2012-02-14 01:49:12 by topten-gg
[Gaussian] [已完结]关于GAUSS计算 (1/622) 大脸伟 2012-02-10 2012-02-14 00:42:41 by JimKarrey
[Gaussian] [已完结]适用于Ir金属配合物的泛函有哪些？ (2/339) 会飞的种子 2012-02-12 2012-02-13 22:38:08 by recoli
[Gaussian] [已完结]【求助】ESP跟Total density在分析反应性的时候 有什么区别啊 (3/838) 慢三儿 2012-01-14 2012-02-13 22:04:24 by 慢三儿
[Gaussian] 【绘图】求助用GV怎么画盐分子    ( 1 2 ) (13/2042) liuxianlv 2010-07-05 2012-02-13 19:31:20 by liaosdu
[Gaussian] 【求助】如何将CIF文件通过mercury转化成GV识别的文件    ( 1 2 ) (12/1902) 发烧趁早 2010-09-27 2012-02-13 19:28:15 by liaosdu
[Gaussian] [已完结]速率常数的计算 (0/420) zm_tbw 2012-02-13 2012-02-13 18:10:37 by zm_tbw
[Gaussian] [已完结]（BCO）3+阳离子环上有几个pi电子 (9/878) 乐逍遥741 2012-02-11 2012-02-13 10:20:14 by 乐逍遥741
[Gaussian] [已完结]Stuttgart RSC 基组计算出现问题 (1/383) 20928140 2012-02-12 2012-02-13 09:50:16 by 20928140
[Gaussian] [已完结]请教，关于用gaussview看分子轨道 (8/2505) 雪狼790 2011-06-10 2012-02-12 18:10:02 by TimXu
[量化图形 ] [已完结]怎么切面 (0/501) 中秋节园园 2012-02-12 2012-02-12 16:01:28 by 中秋节园园
[Gaussian] [已完结]优化晶体结构中的氢原子 (0/402) chaowen1314 2012-02-11 2012-02-11 17:32:02 by chaowen1314
[Gaussian] [已完结]过渡态图的画法急用，谢！！ (4/2089) zhaoyxcas 2012-02-10 2012-02-11 16:56:19 by wxb711320
[NBO/AIM] NBO计算对于键型判断 (8/2599) liuyusuc 2011-05-21 2012-02-11 16:23:44 by guashi521
[Gaussian] [已完结]如何用高斯计算乙醛和乙腈反应的可能性 (0/612) aywater 2012-02-11 2012-02-11 10:21:27 by aywater
[Molpro/ ] [已完结]molpro波函数的提取 (2/1216) wenwuxu8992 2011-05-26 2012-02-11 01:19:09 by beefly
[Gaussian] [已完结]网上找到的基组如何导入高斯使用？ (3/2134) limj 2012-02-10 2012-02-10 21:56:42 by nyzhaoyin
[其他] [已完结]异胞嘧啶结构式 (2/692) 肖潇 2012-02-10 2012-02-10 19:59:52 by thegrimreaper
[Gaussian] [已完结]自定义机组发生错误 (7/1286) helitrope 2012-02-10 2012-02-10 17:35:15 by helitrope
[Molpro/ ] 【求助】CASSCF 一系列的知识。。。讲解 (7/1418) gothicfat 2010-06-21 2012-02-10 17:00:18 by 906980368
[Gaussian] [已完结]急！！！使用不同基组计算同一芳环上的碳的输入文件格式！！！ (7/1245) lion0528 2011-09-28 2012-02-10 16:31:33 by lion0528
[其他] [已完结]求量子化学文献中能量变化图的做法 (7/1227) janetin 2011-12-26 2012-02-10 14:54:43 by 肖潇
[Gaussian] [已完结][关贴]求gaussian view for linux (3.09或4.12版本for linux) (0/298) chj787 2012-02-10 2012-02-10 12:21:30 by chj787
[Gaussian] [已完结]金属离子输入文件中自旋多重度问题 (0/1369) lifei_dut 2012-02-10 2012-02-10 11:42:02 by lifei_dut
[Gaussian] [已完结]IRC验证的英语表达 (4/859) zhaoyxcas 2012-01-10 2012-02-10 11:05:34 by zhaoyxcas
[Gaussian] [已完结]基组含义    ( 1 2 ) (10/2859) 静水四叶草 2012-01-07 2012-02-10 10:24:12 by 静水四叶草
[Gaussian] [已完结]过渡态频率    ( 1 2 ) (13/1119) 静水四叶草 2012-01-09 2012-02-10 10:18:08 by 静水四叶草
[Gaussian] [已完结]关于IRC的问题 (0/319) aimonkey 2012-02-10 2012-02-10 08:58:49 by aimonkey
[Gaussian] [已完结]G09无任何报错情况下停止（结构优化） (0/317) rainandstar 2012-02-09 2012-02-09 21:48:17 by rainandstar
[Molpro/ ] 【求助】molcas做过渡态的问题 (2/478) wzslg 2010-04-20 2012-02-09 20:19:49 by wzslg
[Gaussian] [已完结]新手求助：gaussian03里怎么进行势能面扫描计算！    ( 1 2 ) (10/3411) fhqwfn123 2011-04-19 2012-02-09 19:28:20 by 游子8921
[Gaussian] [已完结]高斯扫势能面的问题 (5/1272) asaki 2011-05-19 2012-02-09 17:08:40 by liupei87
[Gaussian] gaussian可以计算分子的电子传输能力吗？ (14/1267) yumu0411 2012-01-16 2012-02-09 16:53:47 by liupei87
[Semi-em ] 【求助】求助 关于AM1优化分子结构 (5/1024) fljfly 2009-12-13 2012-02-09 16:32:13 by fljfly
[Gaussian] [已完结]有关电势面扫描的问题，急！！！！！！！！！ (4/1225) zhangdi6802 2011-05-09 2012-02-09 14:36:20 by 游子8921
[Gaussian] [已完结]单点能计算 结构发生改变 (8/1100) efeyer 2011-11-11 2012-02-09 14:10:59 by sch
[Gaussian] [已完结]老出同一个错误，请教是什么原因呢，谢谢 (1/425) 雾溪之魅 2012-02-09 2012-02-09 11:31:33 by sch
[其他] 2012国内有啥好玩的的会议不？ (5/1125) yjcmwgk 2012-02-08 2012-02-09 00:10:49 by yoghurt117
[其他] 量子点的请关注 (4/599) huanr 2011-12-23 2012-02-08 20:24:53 by 雪花飘散
[Gaussian] [已完结]基组理解求助 (0/267) caozf 2012-02-08 2012-02-08 20:23:03 by caozf
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