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[热点] 推荐一本书 zxl1021 2026-01-18 刚刚
[Multiwfn] 使用Multiwfn绘制原子轨道图形、研究原子壳层结构及相对论效应的影响 (17/7717) sobereva 2012-07-09 2015-09-18 12:34:51 by 大风歌_09
[量化图形 ] [已完结]做ACID图，里面的红色的代表电流方向的箭头怎么设置可以变大一些 (0/490) 晴晴sky 2015-09-18 2015-09-18 11:03:32 by 晴晴sky
[Gaussian] [已完结]审稿意见看不懂，求助！ (3/664) cug_zhang 2015-09-15 2015-09-18 10:28:19 by cug_zhang
[量化新手 ] [已完结][关贴]活化能计算问题 ，与实验结果相反？ (0/548) snu 2015-09-18 2015-09-18 09:39:14 by snu
[其他] [已完结]醇氧化过程的能量变化 (0/220) 木木具具 2015-09-18 2015-09-18 08:38:31 by 木木具具
[量化新手 ] [已完结]collisionless limit 代表的压力范围 (0/244) hp713747 2015-09-17 2015-09-17 21:25:57 by hp713747
[Molpro/ ] [已完结]采用molpro软件做sapt计算开壳层闭壳层出错，好像没地方设置吧 (6/1652) zhaoyuling 2014-05-09 2015-09-17 17:16:46 by bobo335019
[Gaussian] 一个很简单的计算，gaussian优化所得轨道系数与gamess不一致，请问原因如何 (9/1829) chenxin1992 2015-09-08 2015-09-17 17:14:18 by chenxin1992
[Gaussian] DFT计算中的氢键和质子迁移问题 (3/1467) shaonan 2015-09-17 2015-09-17 16:29:39 by zhou2009
[NBO/AIM] [已完结]求助高斯如何计算激发态NPA (1/1513) 739386759 2015-09-17 2015-09-17 16:05:51 by 小范范1989
[Gaussian] [已完结]关于多分子反应自由能高估的问题 (1/326) haixia689 2012-03-22 2015-09-17 10:12:05 by zhangxiting
[Gaussian] 如何用Gaussian计算两原子超精细能级的势能曲线呢？ (0/317) sanjinsingle 2015-09-17 2015-09-17 10:05:21 by sanjinsingle
[Gaussian] [已完结][关贴]谁能帮我扫描验证下这三个结构？？困扰很久了 (7/1319) xzh410512206 2015-09-12 2015-09-17 08:39:57 by lastzealot
[Gaussian] [已完结]gaussian的.log文件中的数据导入excel，求助 (5/1166) njau水巷 2015-09-14 2015-09-16 08:59:13 by minisun
[Gaussian] [已完结]不同轨道的跃迁极距 (3/832) xiaozhengguo 2015-09-15 2015-09-15 21:56:55 by 小范范1989
[其他] [已完结]用polyrate计算的反应速率常数随温度的增大先增加后减小是怎么回事？ (0/511) jingfuqiang 2015-09-15 2015-09-15 21:01:55 by jingfuqiang
[量化新手 ] [已完结]prosam程序 (0/264) chenshufang 2015-09-15 2015-09-15 19:26:20 by chenshufang
[Gaussian] [已完结]频率分析算了20天了    ( 1 2 ) (13/2424) crystalzjy 2013-10-08 2015-09-15 18:27:37 by hairan
[Gaussian] [已完结]第一次发帖，小女求助大神大牛们三个问题 (7/1112) Abstrackt11 2015-09-10 2015-09-15 09:46:58 by Abstrackt11
[其他] [已完结]在前线轨道中怎样分析成键情况 (4/1138) 风飞婷 2015-03-28 2015-09-15 07:07:02 by 风飞婷
[Gaussian] 【求助】gaussian频率计算问题 (9/2230) shuo2008 2010-08-12 2015-09-15 07:03:47 by 木易金豆
[已完结]氧化镍导带和价带的位置 (1/2672) zhaofuzhen 2015-06-26 2015-09-15 05:30:22 by 李冬德
[Gaussian] 用高斯如何计算两个分子之间的作用力 (2/958) 贾半兽人 2015-09-13 2015-09-14 21:58:42 by wbfeng721
[Gaussian] [已完结]qst2过渡态计算L101错误怎么改正？    ( 1 2 ) (12/4211) hongsemenghuan 2015-09-14 2015-09-14 13:57:37 by hongsemenghuan
[Linux应 ] [已完结]购买一台量化计算的服务器，要求运行Gaussian，VASP，MS等，预算5万左右，如何选择？ (1/1392) luckyyjjun 2015-09-14 2015-09-14 13:32:06 by 明天再看看
[Gaussian] [已完结]gaussview与guassian关联设置 (3/1790) mpcctv 2015-09-12 2015-09-14 10:42:15 by xieruobing
[其他] [已完结]关于基组的选择和离子的表示 (1/352) 303103263 2015-09-12 2015-09-14 09:01:13 by 枪下游魂
[Gaussian] [已完结]哪位大神能帮我解释一下图中的高低占用轨道！！？ (2/656) yuenanshuyao 2015-09-13 2015-09-14 09:00:40 by yuenanshuyao
[Gaussian] 【求助】高斯计算中如何冻结一部分原子 (8/3569) dragon5061 2010-06-23 2015-09-13 11:38:09 by 875418128
[HyperCh ] [已完结][关贴]请问谁用过nwchem？这个软件用起来方便吗？ (1/1330) lastzealot 2015-09-12 2015-09-13 11:30:06 by lastzealot
[Gaussian] [已完结]用Gaussian求分子间作用力    ( 1 2 ) (13/3368) ww5945 2014-01-13 2015-09-13 07:41:17 by 贾半兽人
[Gaussian] [已完结]Gaussveiw 运行出错 (3/523) mpcctv 2015-09-12 2015-09-13 07:20:20 by qchem
[量化新手 ] 【求助】环境专业如何 进入量子计算领域？    ( 1 2 ) (16/1683) flyingfish00 2010-05-06 2015-09-12 20:48:05 by Mikasa_zly
[Gaussian] [已完结]请问下，HOMO-LUMO能量差是什么单位？如何换算成eV? (8/2860) xwnail2003 2015-09-09 2015-09-12 09:27:41 by 王虎@@youji
[Gaussian] [已完结]求助：对称有机大分子体系 如何同时扫描4个势能面？？？    ( 1 2 ) (19/1727) xzh410512206 2015-07-15 2015-09-12 09:16:11 by virtualzx
[其他] [已完结]关于多势阱问题 (5/1008) kobe_liuxing 2015-09-11 2015-09-12 08:56:17 by kobe_liuxing
[Gaussian] [已完结]Gaussian09 D01 “Internal consistency failure #1 in GetIJB”怎么解决？ (1/2963) 学员f8qsBw 2015-08-14 2015-09-12 02:01:53 by emc2
[Gaussian] [已完结]请问高斯软件是免费的吗？可以随便使用来发文章吗？ (1/3940) bbsang 2015-09-11 2015-09-12 00:05:32 by linkblossom
[Gaussian] [已完结]电离能和亲和能的缩写表示 (4/1014) kent1022 2015-09-10 2015-09-11 16:20:58 by lxying
[其他] [已完结]关于激发态 (6/708) kobe_liuxing 2015-09-09 2015-09-11 08:47:34 by kobe_liuxing
[Gaussian] [已完结]高斯09中有默认的ROCBS-QB3方法可以算过渡态吗？ (0/921) 贺非非 2015-09-11 2015-09-11 08:21:29 by 贺非非
[Gaussian] [已完结]gaussianview在哪个版本的linux下运行比较稳定？ (3/890) xiayu1985 2015-09-10 2015-09-11 07:04:58 by qchem
[个人文集] 磷光材料dopant的发射光谱肩峰问题 (评阅+2) (13/3119) fegnzaixie 2011-09-28 2015-09-11 06:01:12 by jsunoel
[Gaussian] [已完结]polyrate速率常数计算出现错误，请高手解答！！！ (4/835) luyang_982 2015-09-01 2015-09-10 16:33:52 by luyang_982
[Gaussian] [已完结][关贴]想用高斯计算得到分子的自旋密度图，要使用哪些关键词进行计算？ (0/429) 蠢蠢欲动 2015-09-10 2015-09-10 16:30:51 by 蠢蠢欲动
[Gaussian] 高斯计算团簇极化率 (7/1766) zyr3365754 2012-10-09 2015-09-10 13:00:54 by wabl
[其他] [已完结]关于多势阱 (0/344) kobe_liuxing 2015-09-10 2015-09-10 11:52:41 by kobe_liuxing
[Gaussian] [已完结]取代基的引入对共轭聚合物HOMO,LUMO能级的影响 (1/1543) mengsk 2014-10-16 2015-09-10 11:21:15 by damihu2011
[Gaussian] [已完结]计算Guess(fragment=N)出错：This type of calculation cannot be archived. (1/2262) kayalu 2015-08-06 2015-09-10 10:19:53 by 阿克飞顿
[Gaussian] [已完结]求各位大神怎么算分子中各个原子相对应的最高前线轨道能量与最低前线轨道能量？？ (2/727) Jesly521 2015-09-09 2015-09-10 01:46:26 by neweroica
[ChemOff ] [已完结]求助chendraw14.0版本软件 (0/1141) 阎婷 2015-09-09 2015-09-09 21:15:22 by 阎婷
[Gaussian] [已完结]电子亲和势和电离势的计算公式问题？ (1/2295) iamlongwei 2015-09-09 2015-09-09 15:59:36 by 小范范1989
[Gaussian] [已完结]求32位windows 7系统下运行的Gaussian 09软件 (1/518) jasminelw 2015-09-07 2015-09-07 21:48:21 by weixuesong
[其他] 如何理解scalar relativistic effect (8/1494) mmjjmmjj 2015-09-07 2015-09-07 11:07:53 by beefly
[NBO/AIM] [已完结][关贴]请问5f轨道的类型是什么 (0/934) lastzealot 2015-09-06 2015-09-06 16:43:11 by lastzealot
[其他] [已完结]阴离子溶剂化效应 (0/1065) ivylxjlove 2015-09-06 2015-09-06 16:03:18 by ivylxjlove
[Gaussian] [已完结][关贴]gaussian09 在linux下运行失败 (1/680) 新手少校 2015-09-06 2015-09-06 13:30:02 by 新手少校
[Gaussian] [已完结]求助Gaussian09中的溶剂模型问题 (0/396) chong89 2015-09-06 2015-09-06 11:42:21 by chong89
[其他] [已完结][关贴]求助文献 (0/168) 肉肉姐 2015-09-06 2015-09-06 09:30:25 by 肉肉姐
[量化新手 ] 哪些软件可视画化学键或分子轨道？ (5/2571) potdev 2014-03-26 2015-09-05 20:37:25 by ptyzsuhong
[Gaussian] [已完结][关贴]linux下获得.wfn或.wfx文件的方法 (0/571) lastzealot 2015-09-05 2015-09-05 18:30:03 by lastzealot
[NBO/AIM] [已完结]NBO理论中的BD*键的意义？ (0/1135) zengjijun 2015-09-05 2015-09-05 16:08:44 by zengjijun
[Gaussian] [已完结][关贴]高斯Serious error in surface integrals错误，输入文件该怎么改？ (0/639) 253513140 2015-09-05 2015-09-05 15:13:29 by 253513140
[Gaussian] [已完结]关于计算得出的WBI键级结果的疑问 (6/2446) cug_zhang 2014-04-20 2015-09-05 06:32:40 by 十年磨练
[Gaussian] [已完结]Gaussian算气体吸附的binding energy的问题，以及dummy atom的用法，跪谢！ (2/1065) McDolll 2015-09-04 2015-09-05 02:42:57 by McDolll
[Turbomo ] Turbomole7.0和TmoleX 4.1发布！ (评阅+8) (8/2984) 小丑鱼YY 2015-06-30 2015-09-04 14:27:55 by zhangsw
[量化新手 ] [已完结][关贴]饱和食盐水作为溶剂时的溶剂化能如何计算呢？ (3/741) 化学多面体 2015-09-03 2015-09-04 10:59:00 by slayer90
[Gaussian] [已完结]重谢~高斯基组的修正因子 (3/1486) Z2012011113 2015-08-20 2015-09-03 12:25:21 by jimsmart
[Gaussian] [已完结]gaussian荧光光谱如何作图 (8/2039) ly1171193313 2015-09-02 2015-09-03 10:27:36 by 枪下游魂
[Gaussian] [已完结]Gaussian09 setup.exe程序为什么没反应？？？ (3/2056) tingxxf 2015-09-02 2015-09-03 07:41:36 by dukaidd
[Gaussian] [已完结]如何计算分子间的弱相互作用以及分析氢键    ( 1 2 ) (13/3805) 十年磨练 2015-06-22 2015-09-02 17:12:55 by 十年磨练
[量化新手 ] [已完结][关贴]π-conjugated在大写标题时是否需要大写conjugated的开头字母 (0/317) 18800155782 2015-09-02 2015-09-02 11:07:35 by 18800155782
[Gaussian] [已完结]如何读取CHK文件，继续计算 (4/5322) 赵文华110 2014-03-13 2015-09-02 09:24:42 by 忧凝听雨轩
[量化新手 ] [已完结]irc提取力常数的问题 (4/895) ldzh0531 2011-11-12 2015-09-01 19:51:41 by 忧凝听雨轩
[其他] [已完结]求助量化大神们一个小问题！！！ (0/186) 沧海小海 2015-09-01 2015-09-01 17:19:14 by 沧海小海
[Gaussian] [已完结]求助Gaussian09电子密度问题 (2/521) chong89 2015-09-01 2015-09-01 15:17:44 by chong89
[Gaussian] [已完结]氢钝化的名词解释 (0/1207) 十年磨练 2015-09-01 2015-09-01 11:16:04 by 十年磨练
[量化新手 ] [已完结]高斯输出文件具体含义 (5/1535) 化学多面体 2015-08-31 2015-09-01 08:31:51 by 小范范1989
[Gaussian] [已完结]Gamess与Gaussian软件输出文件轨道不一致的问题 (3/910) chenxin1992 2015-08-29 2015-08-31 20:08:24 by chenxin1992
[其他] [已完结][关贴]一氧化氮动力学直径 (0/445) 2009010884 2015-08-31 2015-08-31 17:48:26 by 2009010884
[Gaussian] [已完结]激发态计算出错 (2/582) jiangxia0909 2015-08-28 2015-08-31 15:55:28 by jiangxia0909
[Gaussian] [已完结]计算S0-T3 (2/661) ultra小雨 2015-08-30 2015-08-31 14:12:29 by ultra小雨
[Gaussian] [已完结]高斯03溶剂模型输入出错 (5/1220) 13703596941 2015-08-27 2015-08-31 14:09:23 by mscic
[量化新手 ] [已完结]关于优化收敛和频率计算不收敛问题 (3/1170) 左岸冰 2015-08-28 2015-08-31 10:51:16 by zhou2009
[Gaussian] [已完结]对氢氧游离基进行结构优化，有些问题请大家帮帮忙！ (2/376) Daisy-smile 2015-08-24 2015-08-31 09:55:30 by Daisy-smile
[Gaussian] [已完结]用高斯计算电极电势 (0/1060) 122ybb 2015-08-31 2015-08-31 09:28:34 by 122ybb
[其他] [已完结]Error termination in NtrErr: NtrErr Called from FileIO. (1/1065) 腻歪 2015-08-30 2015-08-31 08:54:43 by 枪下游魂
[Gaussian] [已完结]请大神帮忙看看审稿意见 (0/297) hunter_chen 2015-08-30 2015-08-30 14:21:05 by hunter_chen
[Gaussian] [关贴]关于高斯优化exciplex的咨询，谢谢指点 (3/613) 小范范1989 2015-08-30 2015-08-30 11:55:14 by 阿Q~~
[Gaussian] [已完结]为何三线态氧分子(Triplet-O2)势能面扫描PES曲线存在断点？    ( 1 2 ) (11/2056) xiao_qft 2015-07-31 2015-08-29 12:15:15 by chenxin1992
[Gaussian] [已完结]求助Gaussian运行错误 2070 (6/4767) zkyu123456 2015-08-22 2015-08-29 07:32:03 by chinapuzhen
[Gaussian] [已完结]理论化学计算注重哪方面能力？ (3/781) xiayu1985 2015-08-28 2015-08-29 00:01:57 by youyno
[Gaussian] [已完结]求助--CH3Br+OH(-)反应的过渡态 (1/389) Phil宏爷 2015-08-09 2015-08-28 23:29:33 by chenxin1992
[Gaussian] 关于内坐标出错    ( 1 2 ) (13/1844) 计算化学新人 2015-08-15 2015-08-28 22:28:26 by chenxin1992
[Gaussian] [已完结]乙烯的电离能比乙烷的电离能小该怎么分析 (3/1227) 253513140 2015-08-21 2015-08-28 22:27:30 by chenxin1992
[文章故事] 从 chk 得到 log (2/883) x628 2015-08-28 2015-08-28 21:54:44 by chenxin1992
[Gaussian] [已完结]求教自旋多重度该怎么设置啊，求大神帮忙 (7/1132) 登山临水 2015-08-26 2015-08-28 19:49:04 by 980452859
[量化新手 ] [已完结]过渡态有两个小虚频（整体振动），怎么消掉那个不想要的？    ( 1 2 ) (12/2216) crosschannel 2014-07-06 2015-08-28 18:58:30 by chenxin1992
[Gaussian] [已完结]用gaussview的redundant功能固定分子角度，优化后总是出现l101.exe错误 (1/860) 红叶cq 2015-08-27 2015-08-28 08:46:31 by 枪下游魂
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