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[热点] 【长期招聘】复旦大学 AI 制药实验室 博士后招聘 第三种态度 2026-11-04 刚刚
[Gaussian] 【求助】g03如何计算紫外吸收光谱和荧光光谱的特征峰,命令如何编写 (3/1487) sqq0629 2010-12-23 2010-12-24 09:27:06 by gougaozhan
[Gaussian] 【求助】Gaussian 优化问题 (8/1672) zhang302 2010-12-23 2010-12-24 09:15:42 by zhang302
[其他] 【讨论】读了3年书,感觉就像杨过加如入全真教!    ( 1 2 ) (10/1359) 3867826 2010-12-22 2010-12-24 05:35:16 by lujianquan1981
[Gaussian] 【求助】g03如何计算紫外吸收光谱和荧光光谱的特征峰,命令如何编写 (2/742) sqq0629 2010-12-23 2010-12-23 22:15:48 by gougaozhan
[Gaussian] 【求助】关于BSSE校正:优化后进行BSSE校正码? (6/1616) x7511413 2010-10-30 2010-12-23 21:30:33 by x7511413
[Gaussian] 【求助】镧系金属六配位化合物的优化报错 (0/534) sophy_06 2010-12-23 2010-12-23 17:13:41 by sophy_06
[Gaussian] 【求助】有关Gaussian计算非谐anharmonic的问题 (6/1147) xmdxn 2010-12-17 2010-12-23 17:09:43 by xmdxn
[Gaussian] 【求助】基组库没有的基组,用起来会有问题吗? (0/231) qzhaosdu 2010-12-23 2010-12-23 15:05:19 by qzhaosdu
[Gaussian] 【求助】scan关键字的结果 (6/890) cailianguo 2010-12-22 2010-12-23 13:15:28 by cailianguo
[Gaussian] 【求助】9999 (4/509) angelxsw 2010-12-22 2010-12-23 10:07:48 by angelxsw
[NBO/AIM] 【求助】请问各位前辈,AIM电荷怎么计算? (3/1352) zhang302 2010-12-22 2010-12-23 10:04:26 by zhang302
[其他] 【其他】Open position of PhD student under KTH-CSC program (4/1066) Emma8887 2010-11-18 2010-12-23 06:20:34 by Emma8887
[Gaussian] 【求助】恳请大家批评指教 (7/1084) chuchu6816 2010-12-22 2010-12-22 23:53:05 by boylc789
[Gaussian] 【求助】b3lyp 和 ub3lyp 可以比较吗 (2/2039) crystalzjy 2010-12-22 2010-12-22 23:17:40 by boylc789
[Gaussian] 【讨论】局部优化,固定不了原子 (16/2271) boylc789 2010-12-17 2010-12-22 22:27:45 by boylc789
[ADF/Dal ] 【求助】有人能详细说说ADF的安装过程吗? (2/464) boylc789 2010-12-20 2010-12-22 17:28:25 by boylc789
[Gaussian] 【求助】过渡态有多个虚频应该怎么消除呢 (金币≥10)(2/108) zhx2134 2010-12-21 2010-12-22 15:37:27 by zhx2134
[量化新手 ] 【求助】金属羰基化合物结构优化后CO之间为什么变成了三键?(已解决) (4/1106) rongfu1937 2010-12-20 2010-12-22 14:48:59 by rongfu1937
[量化新手 ] 【求助】Gaussian优化小分子时出现warning求助 10 (0/433) 648582818 2010-12-22 2010-12-22 14:29:41 by 648582818
[Gaussian] 【求助】急!急!急!linux安装gaussian问题(已解决) (6/1207) penghcp 2008-12-02 2010-12-22 13:03:15 by penghcp
[Gaussian] 【求助】TD优化激发态 (6/1248) sjjnew101 2010-12-09 2010-12-22 10:00:50 by blueybz
[Gaussian] 【求助】报错 open of exec.fil failed.怎么解决 (2/1323) cz020510210 2010-12-21 2010-12-22 00:09:28 by zhangmt
[Gaussian] 【求助】C6H5的自由基优化报错 (5/1229) kathy2008 2010-12-21 2010-12-21 23:52:22 by zhangmt
[Gaussian] 【求助】C6H5的阳离子计算报错 (评阅+2) (3/939) kathy2008 2010-12-21 2010-12-21 22:37:39 by tiechong
[Gaussian] 【求助】Gaussian计算错误L103 (3/833) angelxsw 2010-12-21 2010-12-21 20:23:45 by 泽润东方
[Gaussian] 【求助】反应路径,过渡态的问题 (1/936) vince0 2010-12-20 2010-12-21 09:42:40 by manson1998
[Gaussian] 【求助】请问固定部分原子坐标优化得到的过渡态如何进行路径(IRC)的计算 (2/625) dingniu2 2010-12-04 2010-12-21 09:34:38 by liujodan
[Gaussian] 【求助】LINUX系统IRC读取chk文件的问题 (2/814) vince0 2010-12-20 2010-12-21 08:52:59 by manson1998
[Gaussian] 【求助】氧气分子中双键的键级 (6/2788) cailianguo 2010-12-19 2010-12-20 23:17:08 by tiechong
[Gaussian] 【求助】消除虚频 (0/450) lyy880530 2010-12-20 2010-12-20 15:21:28 by lyy880530
[ADF/Dal ] 【求助】adf怎么装在服务器上 (5/935) xiaoxiao136 2010-07-06 2010-12-20 13:00:58 by boylc789
[其他] 【求助】dock6.2安装 (1/584) 华师 2009-09-11 2010-12-20 13:00:34 by houxuben
[ADF/Dal ] 【求助】adf08安装遇到的问题 (1/528) stormfly 2010-10-11 2010-12-20 10:55:10 by boylc789
[Gaussian] 【其他】给一个实验化学工作者打工,结果做出了这种结果……根本没法交差    ( 1 2 ) (14/1659) yjcmwgk 2010-12-18 2010-12-20 10:25:35 by yongleli
[NBO/AIM] 【求助】E2的计算 (8/1063) huying15 2010-09-14 2010-12-20 10:02:24 by green1986
[Gaussian] 【求助】两次IRC计算结果的比较问题 (1/694) zzti314 2010-12-19 2010-12-20 09:43:16 by fatpig8832
[Gaussian] 【求助】激发态输入文件关键字求助 (2/439) zhangtianyun 2010-12-19 2010-12-20 09:00:56 by zhangtianyun
[Gaussian] 【求助】四項收斂標準第三項 >< (3/722) superAchung 2010-12-18 2010-12-20 00:12:31 by superAchung
[Gaussian] 【求助】Gaussian中的坐标系统 (1/552) yongleli 2010-12-19 2010-12-19 22:11:45 by ykwang
[Gaussian] 【求助】Hartree/Particle与Kcal/mol (2/6066) cailianguo 2010-12-19 2010-12-19 21:42:07 by hexinchem
[量化新手 ] 【求助】请问大家平时都是如何构建分子的内坐标 (3/1546) hustyh0801 2010-12-19 2010-12-19 19:04:22 by hexinchem
[Gaussian] 【求助】请教如何从NBO的计算结果看出化学键的类型(西格玛键和π键) (1/855) cailianguo 2010-12-19 2010-12-19 18:51:32 by sunhaitao
[Gaussian] 【讨论】ECP的不同写法 (4/1165) xiaowu787 2010-12-18 2010-12-19 18:23:18 by xiaowu787
[Gaussian] 【求助】求助一个引用问题 (7/947) hexinchem 2010-12-16 2010-12-19 17:52:15 by hexinchem
[NBO/AIM] 【求助】.47文件如何产生    ( 1 2 ) (13/2648) 越走越远 2010-06-20 2010-12-19 16:18:46 by green1986
[NBO/AIM] 【求助】求助NBO输出结果中的化学键 (2/568) cailianguo 2010-12-19 2010-12-19 14:08:23 by gmy1990
[NBO/AIM] 【求助】如何算charge transfer? (1/541) ckch2005 2010-12-19 2010-12-19 13:22:55 by abbott
[Gaussian] 【求助】这样的反应路径如何抉择?吸热 vs 放热 (8/2611) xiaowandouer 2010-12-17 2010-12-19 12:00:37 by xiaowandouer
[Gaussian] 【求助】IRC计算后的结果如何分析? (6/2147) zzti314 2010-12-15 2010-12-18 14:26:38 by manson1998
[Gaussian] 【求助】用TDDFT优化出来激发态之后的布居分析    ( 1 2 3 ) (20/4675) xmdxn 2010-10-18 2010-12-18 09:46:43 by 8tao7
[Gaussian] 【求助】Gausssum (2/658) sunhaitao 2010-12-17 2010-12-18 08:21:33 by lihb734
[Gaussian] 【求助】请教一下NBO的out文件里我们都可以得到哪些关于分析分子的信息? (0/398) haiyanzou 2010-12-18 2010-12-18 08:03:25 by haiyanzou
[Gaussian] 【求助】怎样对钯原子增加弥散函数和极化函数----在线等 (2/645) 黄学军 2010-12-17 2010-12-17 20:57:05 by 冬天里的骄阳
[Gaussian] 【讨论】结构用opt优化不了,而用opt=z-matrix却能优化 (7/2342) boylc789 2010-12-17 2010-12-17 18:17:13 by boylc789
[Gaussian] 【求助】求助分析氧化锌的态密度和能带结构图 (0/685) goldensea7 2010-12-17 2010-12-17 16:36:12 by goldensea7
[Gaussian] 【求助】BSSE (3/487) hxtlc 2010-12-16 2010-12-17 15:34:45 by ww1987
[Gaussian] 【求助】求助 (1/385) chenzeqin 2010-12-17 2010-12-17 12:35:59 by manson1998
[Gaussian] 【求助】重金求翻译G09说明里一句话。50金 (5/835) a110119999 2010-12-16 2010-12-17 12:24:17 by calfwoo
[量化新手 ] 【讨论】消除虚频时是采用scf=tight还是opt=tight?    ( 1 2 ) (10/2854) vigaryang 2010-03-10 2010-12-17 11:06:35 by boylc789
[Gaussian] 【求助】如何增加G3MP2优化步骤? (0/312) chenzeqin 2010-12-17 2010-12-17 10:56:09 by chenzeqin
[Gaussian] 【讨论】如何快速的得到布居数? (1/1572) hxy366 2010-12-09 2010-12-17 09:39:18 by cailianguo
[Gaussian] 【求助】关于限制性优化时 提取check文件 (8/891) ludeng 2010-12-16 2010-12-17 09:31:38 by manson1998
[Gaussian] 【求助】用Gaussian计算分子的熵时,不同分子的熵的计算基准是一样的吗?谢谢 (11/3518) freesea 2010-12-15 2010-12-17 09:25:11 by ykwang
[Gaussian] 【求助】计算的阴离子的VDE值与实验值差别比较大 (7/1426) sunday6392 2010-12-15 2010-12-17 09:20:51 by tiechong
[Gaussian] 【讨论】计算发射光谱遇到的问题 (9/1693) sjjnew101 2010-12-16 2010-12-17 09:17:58 by tiechong
[版务] 【其他】量子化学版 版主 专家 11月 绩效津贴 发放    ( 1 2 ) (16/1438) yjcmwgk 2010-12-09 2010-12-17 09:15:03 by tiechong
[其他] 【求助】求一篇量子化学方面的2010年的英文文献 (3/687) lijing00011 2010-12-16 2010-12-16 20:22:34 by hexinchem
[Gaussian] 【求助】怎样固定原子和距离    ( 1 2 ) (14/3238) 低调先生 2010-09-08 2010-12-16 20:10:02 by boylc789
[NBO/AIM] 【讨论】分子间相互作用稳定化能疑问 (0/389) 172304 2010-12-16 2010-12-16 20:02:44 by 172304
[Gaussian] 【求助】急~怎样对钯原子增加弥散函数和极化函数 (0/521) 波菜 2010-12-16 2010-12-16 19:42:46 by 波菜
[Gaussian] 【求助】高斯结果中的PID (1/435) cailianguo 2010-12-16 2010-12-16 19:10:47 by ykwang
[Gaussian] 【讨论】gdiis 的影响! (5/1321) winter617 2010-11-23 2010-12-16 17:50:48 by sculhf
[Gaussian] 【求助】如何改变高斯输入文件中原子的顺序。 (4/2190) yuyanfeiwu 2010-12-15 2010-12-16 15:30:06 by yuyanfeiwu
[Gaussian] 【求助】请教chem3d 打开速度问题 (13/2032) carlin 2010-12-09 2010-12-16 15:11:57 by boylc789
[Gaussian] 【求助】POpt关键字用不用加Z-matrix参数? (2/532) burwoad 2010-12-14 2010-12-16 14:59:22 by boylc789
[Gaussian] 【求助】用Gaussian进行分子结构优化 (4/2390) nww346 2010-12-14 2010-12-16 14:51:25 by boylc789
[Gaussian] 【求助】关于gaussian的 (12/2284) gdqtve 2010-12-11 2010-12-16 14:42:26 by boylc789
[Gaussian] 【求助】高斯计算如何得到MD模拟所需的力场数?? (2/1003) Miracle922 2010-12-14 2010-12-16 14:41:17 by boylc789
[Gaussian] 【求助】gaussian 关键字的输入 (7/1895) xsw841020 2010-12-14 2010-12-16 14:38:34 by boylc789
[Gaussian] 【求助】对三原子体系(Au3和BeAu2),是否发现pseudo pseudo-Jahn-Teller存在? (2/396) 0502114073 2010-12-15 2010-12-16 13:20:36 by beefly
[Gaussian] 【求助】J. Chem. Thermodynamics杂志    ( 1 2 ) (15/2302) hexinchem 2010-12-15 2010-12-16 11:40:48 by hexinchem
[Semi-em ] 【求助】什么软件里含Pariser–Parr–Pople方法?    ( 1 2 ) (11/2719) tiechong 2009-08-13 2010-12-16 09:20:58 by gzgzgz
[Gaussian] 【求助】量化方法 (2/374) hxtlc 2010-12-15 2010-12-16 09:01:20 by hxtlc
[Gaussian] 【求助】如何降低L914的收敛标准?谢谢 (5/1202) yjcmwgk 2010-12-15 2010-12-15 21:47:19 by yjcmwgk
[版务] 计算模拟区区刊RCS第一期正式发布    ( 1 2 3 4 5 6 .. 12 ) (评阅+5) (119/9183) yjcmwgk 2010-03-04 2010-12-15 21:34:21 by castiel
[其他] 【求助】HPLC中未知峰分析 (0/252) zxg200910 2010-12-15 2010-12-15 21:08:19 by zxg200910
[Gaussian] 【求助】哪位好心人能告诉我如何优化激发态? (0/212) liguanghua 2010-12-15 2010-12-15 20:52:41 by liguanghua
[其他] 【求助】导出并求解简谐振子的牛顿力学方程 (0/477) wuqiongyu 2010-12-15 2010-12-15 14:20:55 by wuqiongyu
[Gaussian] 【求助】优化镧系金属Tb六配位和八配位化合物报错 (2/612) sophy_06 2010-12-15 2010-12-15 14:10:09 by sophy_06
[其他] 【求助】单个分子的活性用什么参数定量表示呢? (4/704) qianyang 2010-12-14 2010-12-14 21:42:27 by yjcmwgk
[其他] 【求助】键极值与共价键、离子键之间的关系 (2/312) yangjie0512 2010-06-18 2010-12-14 20:41:56 by yangjie0512
[Gaussian] 【求助】单点能 (3/1485) tuzi198711 2010-12-13 2010-12-14 19:43:48 by tuzi198711
[Gaussian] 【求助】优化收敛以后频率不完全收敛,但是任务正常结束 (12/2851) tiechong 2010-11-18 2010-12-14 17:45:27 by doublejin
[Gaussian] 【讨论】高斯中优化结构时gdiis, calcfc, calcall 的用处和具体用法。 (3/3677) loovfnd 2009-09-22 2010-12-14 16:50:41 by chuyujiao
[量化图形 ] 【求助】怎样做出振动强度关于激发能量的展宽图(分立能谱作“连续化”处理)呀?谢谢 (3/1528) bjwang 2010-12-09 2010-12-14 16:08:13 by bjwang
[Gaussian] [关贴]【求助】100金币求助1个6个原子的ccsd(t)单点能计算 (16/4113) csfn 2010-12-12 2010-12-14 13:50:50 by csfn
[Gaussian] 【求助】求助尼古丁分子的Gaussian数据 (2/276) 刘自纯 2010-12-13 2010-12-14 12:05:21 by 刘自纯
[Gaussian] 【求助】opt=qst2,结构先进行优化,但优化的是哪部分? (2/432) huakai8710 2010-12-13 2010-12-14 10:28:22 by huakai8710
[其他] 【讨论】大家来说一下自己能独立使用的计算资源吧    ( 1 2 ) (15/1455) piaoma 2010-12-12 2010-12-14 07:41:42 by tiechong
[Gaussian] 【求助】优化时为了节约时间,怎样设置来降低精度呢? (4/708) ludeng8710 2010-12-12 2010-12-14 02:39:50 by tiechong
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