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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] 求调剂 张.1 2026-04-12 刚刚
[其他] [已完结]pm3 (0/293) songk1125 2012-04-06 2012-04-06 14:24:21 by songk1125
[Gaussian] [已完结]g03 or g09 临时文件存放问题 (7/2423) sunmuer 2012-04-05 2012-04-06 12:47:39 by bluewhale
[Gaussian] [已完结]计算bomd总是出错 (1/422) lipeng87 2012-04-06 2012-04-06 12:11:18 by 冬天里的骄阳
[Gaussian] [已完结]考虑溶剂效应下，如何计算两分子间的作用能 (3/1397) Illusionist 2012-03-31 2012-04-06 09:15:58 by 不喜欢豆芽
[量化图形 ] [已完结]AIMALL 与AIM2000哪个好用点呢~ (9/2434) 亍寞 2012-03-28 2012-04-06 09:03:54 by 1maomao
[其他] [已完结]关于簇的稳定性 (0/253) alix 2012-04-05 2012-04-06 08:44:01 by alix
[Gaussian] [已完结]请问怎么用gaussionview画表面有起伏的石墨烯？ (0/955) 战立堂 2012-04-05 2012-04-05 19:24:33 by 战立堂
[Gamess/ ] [已完结]THE INPUT BASIS SET CONTAINS APPROXIMATE LINEAR DEPENDENCE. (4/1469) qishiyy 2012-04-01 2012-04-05 16:21:44 by qishiyy
[Gaussian] [已完结][关贴]如何用G2(ECP)计算含碘化合物（CH3IO2）的生成焓 (0/550) phoeby_ice 2012-04-05 2012-04-05 15:55:49 by phoeby_ice
[Gaussian] [已完结]关于冻结原子优化后解冻的问题 (4/974) ldzh0531 2012-03-31 2012-04-05 12:31:03 by ldzh0531
[Gaussian] [已完结]用CCSD（T）/6-311++g（d，p）算能量出错 (8/1565) huosuhong 2012-04-02 2012-04-05 09:57:47 by zhou2009
[Gaussian] [已完结]对分子基团距离scan (4/575) luojin7653 2012-04-03 2012-04-04 23:05:54 by ldzh0531
[Gaussian] [已完结][关贴]broken symmetry DFT 方法计算singlet biradical的能量 (2/467) zhangji3013 2012-04-02 2012-04-04 22:54:34 by zhangji3013
[Gaussian] [已完结]密度泛函方法 (1/679) happy111839 2012-04-04 2012-04-04 16:44:39 by gmy1990
[其他] [已完结]求助一些化合物的偶极矩、分子键长等的文献或者数据库 (1/1660) 饭饭316 2012-04-03 2012-04-03 20:38:46 by sobereva
[Gaussian] [已完结]linux gaussian计算 怎么限制cpu 不让它100%阿 (6/1955) nyzhaoyin 2012-01-02 2012-04-02 06:20:17 by huweny87
[量化图形 ] [已完结]如何用sybyl-x做qsea (1/423) xlyu1987 2012-04-01 2012-04-02 00:59:11 by yalefield
[Gaussian] [已完结]多参考态能量计算 (1/656) tuzi198711 2012-04-01 2012-04-01 17:52:39 by pwzhou
[Gaussian] [已完结]寻找过渡态时得到的虚频大小关系 (7/2433) ldzh0531 2012-03-30 2012-04-01 16:42:23 by aioria
[Gaussian] [已完结]Error Message:Link not suspended (0/386) sesy 2012-04-01 2012-04-01 14:48:23 by sesy
[Gaussian] [已完结]Gaussian计算结果能量的处理 (5/2431) hyshun7017 2012-03-29 2012-04-01 09:41:33 by xchem6628
[Gaussian] [已完结]请教一个问题，优化结构键长过长怎么解决 (5/2212) zhaoyxcas 2012-03-30 2012-04-01 09:41:23 by zhaoyxcas
[Gaussian] [已完结]重金求助：关于一阶超极化率的坐标 (1/300) jayen3916 2012-03-31 2012-04-01 08:46:54 by liufei841219
[Gaussian] [已完结]结构优化 (2/489) xihuanhuan 2012-03-31 2012-03-31 21:48:13 by ldzh0531
[Gaussian] [已完结]吸收光谱模拟与实验不符，大侠们帮忙分析下！ (4/1959) lltyy 2012-03-31 2012-03-31 21:44:42 by lltyy
[Gaussian] [已完结]高斯09w做过渡金属模拟，请教出现的L103错误如何解决，断电中断后这样处理对不对 (3/1938) wxw0708 2012-03-30 2012-03-31 21:18:30 by yanrding
[其他] [已完结]Theoretical Chemistry Accounts.ens (0/357) zhuzisummer 2012-03-31 2012-03-31 20:49:55 by zhuzisummer
[Gaussian] [已完结]Gaussian对晶体建模，关键字问题 (0/348) DHY19860208 2012-03-31 2012-03-31 16:56:29 by DHY19860208
[Gaussian] [已完结][关贴]oniom 分层 (0/787) 不喜欢豆芽 2012-03-31 2012-03-31 14:27:10 by 不喜欢豆芽
[NBO/AIM] [已完结]电荷转移 (2/596) bird37 2012-03-31 2012-03-31 11:32:00 by zhou2009
[Gaussian] [已完结]跑irc出错，问题请教 (0/491) 1234bubble 2012-03-31 2012-03-31 10:54:12 by 1234bubble
[Gaussian] [已完结]GAUSSIAN的输入文件问题    ( 1 2 ) (16/1908) ludeng8710 2012-03-08 2012-03-31 09:36:41 by ludeng8710
[Gaussian] [已完结]收敛 (2/524) knesy 2012-03-30 2012-03-31 08:33:00 by knesy
[ChemOff ] [已完结]Chem3D中优化的问题 (6/4419) 玉蟾蝶衣 2012-03-05 2012-03-30 22:41:36 by ldzh0531
[Gaussian] [已完结]求助呀！！！！！！！！兄弟姐妹们！！！！ (2/377) qd3627665 2012-03-30 2012-03-30 20:47:49 by qd3627665
[Linux应 ] [已完结]有没有装了PGI编译器的，找3个库文件传给俺吧！非常非常感谢哈～ (1/740) sealanlan 2012-03-30 2012-03-30 17:51:05 by zq522526
[Gaussian] [已完结]gaussian 是如何进行部分优化的？ (5/2039) abdoman 2012-03-30 2012-03-30 16:04:48 by abdoman
[量化新手 ] [已完结]NTO分析具体该怎么用？ (2/1425) sxchen 2012-03-29 2012-03-30 13:47:19 by sxchen
[Gaussian] [已完结]新手求助几篇关于用Gaussian处理，求活化能，推测反应温度的文献~ (0/335) 119243775 2012-03-29 2012-03-30 12:27:03 by 119243775
[Gaussian] [已完结]请问如何用Gaussian计算燃烧基元反应C4H9OH+OH=Radicals+H2O的A, n 和Ea啊？ (0/433) guxiaolei0 2012-03-30 2012-03-30 12:26:47 by guxiaolei0
[其他] [已完结]vasp 运行错误 请教一下，这是什么错误啊 (0/781) xiehui0608 2012-03-30 2012-03-30 12:25:31 by xiehui0608
[Gaussian] [已完结]guassian 优化结构出错求助 (2/1292) mangocpc 2012-03-29 2012-03-29 14:27:11 by mangocpc
[NBO/AIM] [已完结]如何计算配位化合物中σ-donation/π-back具体的数值啊？ (4/1914) rongfu1937 2011-10-31 2012-03-29 12:59:49 by rongfu1937
[其他] [已完结]含有激发态的反应路径计算的方法 (1/1161) cenwanglai 2012-03-29 2012-03-29 10:58:26 by gmy1990
[其他] [已完结]关于“密度泛函（DFT）”，帮忙翻译一段话！    ( 1 2 ) (13/2069) 19830827 2012-03-28 2012-03-29 10:22:13 by 19830827
[Gaussian] [已完结]基组问题，如何在gaussian09中实现7s4p2d1f基组 (0/258) lion0528 2012-03-28 2012-03-29 09:49:07 by lion0528
[Gaussian] [已完结][关贴]高斯算紫外误差很大，咋办？    ( 1 2 ) (14/2420) 604758762 2012-03-27 2012-03-29 08:10:37 by 604758762
[量化图形 ] [已完结][关贴]求multiwfn使用说明 (2/567) vikkihe 2012-03-28 2012-03-28 21:56:12 by vikkihe
[Gaussian] [已完结][关贴]关于IRC路径跟踪的问题 (6/1758) wyhzj1987 2012-03-25 2012-03-28 20:58:53 by xk6891
[Gaussian] [已完结]求问用cubegen生成Laplacian电荷密度图的语句 (2/366) LinaInverse 2012-03-27 2012-03-28 20:00:07 by LinaInverse
[Gaussian] [已完结]各位大侠，我可以优化结构，但只要一计算频率就出现下面的问题？ (4/1466) woxiangfei 2012-03-27 2012-03-28 18:39:38 by woxiangfei
[量化新手 ] [已完结]关于计算NLO相关体系选择的问题 (2/395) dengdeng14 2012-03-23 2012-03-28 18:35:43 by dengdeng14
[Gaussian] [已完结][关贴]G09用cam-b3lyp算极化率出错，拜求大侠指点 (7/1051) Aari123 2012-03-27 2012-03-28 17:48:33 by 伟明
[NBO/AIM] [已完结][关贴]根据什么来确定哪个键是σ键？哪个键是π键呢 (1/645) beipiao616 2012-03-28 2012-03-28 15:12:07 by 思雨G十年
[Gaussian] [已完结]gaussian计算 (4/2596) dengjiaoss 2012-03-26 2012-03-28 15:03:43 by damihu2011
[Gaussian] [已完结][关贴]新手小弟关于计算化学能问题~真心求教    ( 1 2 ) (12/1206) 119243775 2012-03-26 2012-03-28 13:18:38 by lishijunzong
[Gaussian] [已完结][关贴]反应物是一个中心分子与一个氢自由基，能量低于过渡态 (1/403) ghyyhl 2012-03-28 2012-03-28 12:04:42 by ldzh0531
[Gaussian] [已完结]gaussian 03 优化 硫醚 (7/1060) lxhlxh052c 2012-03-27 2012-03-28 11:58:19 by hustyh0801
[Gaussian] [已完结]gaussian算能量 (1/383) meizidoule 2012-03-27 2012-03-28 10:31:16 by 思雨G十年
[ChemOff ] [已完结]chem3D看不了molecular orbit (5/1562) undergoer 2012-03-04 2012-03-28 10:24:03 by 070241078
[其他] [已完结]急求JTCC文章1-2篇，任意内容均可（想往此杂志投稿，想看看格式之类） (1/328) 温差 2012-03-27 2012-03-27 19:05:25 by sobereva
[Gaussian] [已完结]请教CPHF failed to converge in LinEq2.怎么解决？ (0/1458) Andsharia 2012-03-27 2012-03-27 16:29:22 by 赵红霞
[Gaussian] [已完结]如何确定反应中间体    ( 1 2 ) (15/3203) dx357 2011-05-05 2012-03-27 14:29:32 by lzhw36320
[Gaussian] [已完结]怎样用gaussview画nbo轨道图 (0/1466) vikkihe 2012-03-27 2012-03-27 11:23:05 by vikkihe
[NBO/AIM] [已完结]使用chemcraft时遇到的问题 (0/838) vikkihe 2012-03-27 2012-03-27 10:57:03 by vikkihe
[其他] [已完结]求Computational and Theoretical Chemistry上最新发表的文献 (0/256) liuy062 2012-03-27 2012-03-27 10:07:27 by liuy062
[其他] [已完结][关贴]关于溶剂化能的计算 (0/345) yuanbenfu 2012-03-27 2012-03-27 09:49:12 by yuanbenfu
[Gaussian] [已完结]DZP基组求助 (1/882) lqcata 2012-03-26 2012-03-27 09:36:21 by 求学之子
[Gaussian] [已完结]过渡态的寻找 (8/2257) dxjdmy 2012-03-25 2012-03-27 08:09:41 by 肖潇
[NBO/AIM] [已完结]共价，离子键，范德华力怎么判别 (3/2164) wynli 2012-03-22 2012-03-27 07:39:37 by 思雨G十年
[Gaussian] [已完结]高斯固体基组 (2/246) lei234 2012-03-26 2012-03-26 20:20:21 by ldzh0531
[Gaussian] [已完结]旋转势垒的计算 (5/1425) ldzh0531 2011-12-29 2012-03-26 18:39:34 by yan824
[NBO/AIM] [已完结]AIM分析的时候出现原子核的识别错误 在线等待 (0/207) knesy 2012-03-26 2012-03-26 17:53:57 by knesy
[Molpro/ ] [已完结]这是什么错误？ (3/1859) ilxmc 2012-03-25 2012-03-26 16:57:21 by lishengzhou
[量化新手 ] [已完结]求助，希望推荐一个合适的软件 (1/253) geminileonis 2012-03-26 2012-03-26 15:25:42 by lihb734
[Gaussian] [已完结]电子云分布图 (1/2789) aggie.chen 2012-03-26 2012-03-26 15:00:02 by leephy
[Gaussian] [已完结][关贴]请教一下，G3和CCSD(T)那种方法好 (5/946) fmqlove 2012-03-25 2012-03-26 12:35:58 by fmqlove
[Gaussian] [已完结]BSSE矫正问题 (2/705) herarysara 2012-03-25 2012-03-26 08:27:27 by herarysara
[ChemOff ] [已完结]如何在chem3D中构建二聚体分子 (2/829) lplunanjing 2011-10-19 2012-03-26 05:29:46 by lplunanjing
[NBO/AIM] [已完结][关贴]AIM分析键鞍点的时候，分析键鞍点的时候就是少一个键鞍点 (1/679) knesy 2012-03-25 2012-03-25 21:00:00 by knesy
[Gaussian] [已完结]UV-vis excitation energy (3/1532) dgcrcat 2012-03-25 2012-03-25 14:06:17 by gmy1990
[Gaussian] [已完结]TD ADD=10 吸收光谱加态计算 (1/286) 醒目苹果倪1707 2012-03-24 2012-03-25 10:12:19 by 070241078
[Gaussian] [已完结]IRC问题 (6/785) dxjdmy 2012-03-17 2012-03-25 09:37:10 by dxjdmy
[Gaussian] [已完结]G09中计算AIM计算过渡金属原子和氢原子间作用的问题 (7/2578) pleasant1789 2011-12-16 2012-03-25 09:22:37 by knesy
[Molpro/ ] [已完结]molpro的spin-orbital coupling的输出中是怎么区分 omega 0+和 0- (5/2484) jdlirui 2012-03-24 2012-03-25 09:08:57 by lee-town
[Gaussian] [已完结]急！！！做溶剂效应一直出错，为什么？哪里错了，不懂啊？？？ (1/446) meizidoule 2012-03-24 2012-03-24 23:56:44 by scottfreedom
[Gaussian] [已完结]Gaussian进行燃料电池的电极材料模拟 (0/311) 2311248tfw 2012-03-23 2012-03-24 19:33:04 by 2311248tfw
[NBO/AIM] [已完结]分基组算nbo输入文件错误 (3/1062) feiyumeng 2011-11-12 2012-03-24 13:33:06 by feiyumeng
[NBO/AIM] [已完结]AIM可以分析过金属元素吗？（先30个BB，问题解决，还会追加的）谢谢 (6/1675) 汩汩小怪 2011-07-04 2012-03-24 12:06:52 by knesy
[Gaussian] [已完结]求教这两种方法算出的T1态结构有什么区别 (5/1206) 雨晨田木 2012-03-19 2012-03-24 11:04:46 by 醒目苹果倪1707
[Gaussian] [已完结][关贴]闭壳层体系激发态的计算与实验吸收波长的对比 (1/390) wjwang123 2012-03-23 2012-03-24 10:59:41 by 醒目苹果倪1707
[其他] [已完结]分子连接性指数求助 (2/561) ww1987 2012-03-20 2012-03-23 18:54:43 by ww1987
[量化新手 ] [已完结]NH4Cl结构优化 (6/2008) vigaryang 2012-03-21 2012-03-23 15:49:02 by Joannaouc
[Molpro/ ] [已完结][关贴]level程序求助！ (0/604) chj787 2012-03-23 2012-03-23 15:36:10 by chj787
[Gaussian] [已完结]No file to extend for IUnit= 1 -- out of disk space. (1/449) woxiangfei 2012-03-23 2012-03-23 13:30:48 by woxiangfei
[Gaussian] [已完结]linux 下gaussian计算出错，求高手们指点下 (1/701) mangocpc 2012-03-22 2012-03-22 22:33:14 by bay__gulf
[其他] [已完结]求教 图中的pesudo-axial是什么意思？ (1/1334) ludeng8710 2012-03-21 2012-03-22 18:51:31 by viger87
[Gaussian] [已完结]GaussView 4.1.2里怎么看不到结果啊，像振动、拉曼光谱之类的？ (0/498) s585 2012-03-22 2012-03-22 18:40:20 by s585
[Gaussian] [已完结][关贴]过渡态能量反而比两个反应物的能量加和还要低？求教！ (6/1313) ludeng8710 2012-03-21 2012-03-22 18:36:27 by viger87
[Gaussian] [已完结]请教分子中negative charge的计算 (3/1086) 唯以不永伤 2012-03-21 2012-03-22 18:34:49 by xuhu_11
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