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[热点] 各位基础老师们，看完中央《从严治党》的决定后，对学术界更加有信心了吧 iaeyuan 2026-11-04 刚刚
[Gaussian] 【求助】请教Gaussian的使用方法 (6/1066) 游子8921 2010-09-08 2010-09-09 17:11:24 by 游子8921
[Gaussian] 【求助】如何用QST2寻找反应过渡态 (9/3024) zzti314 2010-09-09 2010-09-09 16:50:36 by manson1998
[Gaussian] 【求助】用counter做bsse修正三个原子片段时出错 (7/1546) luliya2005 2010-09-08 2010-09-09 12:05:15 by lb1586551
[Gaussian] 【求助】前线轨道 (4/668) sunlong650 2010-09-09 2010-09-09 11:12:29 by sunlong650
[量化新手 ] 【求助】硝基苯的分子偶极矩是多少 (3/2421) zhujunhebe 2010-01-20 2010-09-09 10:30:14 by xcyqyz5233
[Turbomo ] 【求助】ORCA激发态几何优化报错 (评阅+5) (5/2014) lihb734 2010-07-05 2010-09-09 09:54:35 by solarman
[Gaussian] 【求助】MP2\AUG--CC-PVTZ算频率时老死！！    ( 1 2 ) (金币≥50)(11/109) xulisonghai 2010-09-04 2010-09-09 09:09:17 by xulisonghai
[其他] 【求助】知道怎么在ITO玻璃片上测荧光吗？ (2/413) allnewdu 2010-09-08 2010-09-09 08:48:03 by allnewdu
[Gaussian] 【求助】gv中不能显示频率 (5/773) maoyt77 2010-09-07 2010-09-09 08:44:39 by manson1998
[Gaussian] 【求助】包含过渡金属的体系的优化 (5/1767) solarman 2010-09-06 2010-09-09 08:41:34 by manson1998
[Gaussian] 【求助】高斯里有meta-GGA的DFT不 (1/608) tiechong 2010-09-08 2010-09-09 00:41:42 by beefly
[Gaussian] 【求助】怎么判断优化结果是否得到明显改善 (2/640) xiaoqian830606 2010-09-08 2010-09-08 20:38:53 by xiaoqian830606
[Gaussian] 【讨论】高斯算激发态 (1/325) haibo66878779 2010-09-08 2010-09-08 18:15:21 by ggdh
[其他] [关贴]【其他】发bb每人10个    ( 1 2 3 4 5 6 .. 27 ) (266/9527) csfn 2010-09-08 2010-09-08 16:17:55 by eastwang
[Gaussian] 【求助】分子轨道 (7/1076) haibo66878779 2010-09-07 2010-09-08 15:39:48 by manson1998
[量化图形 ] 【求助】关于gaussian view 数据输出问题 (5/929) 小虫迷 2010-09-01 2010-09-08 11:03:03 by 小虫迷
[Gaussian] 【讨论】优化问题，大侠进啊    ( 1 2 ) (10/1236) noeyedragon 2010-09-06 2010-09-08 10:31:00 by meteoric30
[Gaussian] 【求助】MP2计算频率死了？ (3/1334) erylingjet 2010-09-07 2010-09-08 10:23:29 by xianweiwang
[量化新手 ] 【求助】服务器挂了    ( 1 2 ) (11/1624) yjcmwgk 2010-09-06 2010-09-08 01:33:08 by tiechong
[Gaussian] 【求助】计算过程中遇到的问题 (金币≥300)(2/31) 小鱼-加油 2010-09-07 2010-09-07 21:51:51 by 小鱼-加油
[Gaussian] 【求助】Gaussian03球轨道动能？ (1/395) nwwolfchj 2010-09-06 2010-09-07 21:01:19 by nwwolfchj
[Gaussian] 【求助】Average Kinetic Energy (U) 表示什么，用Gaussian或GAMESS怎么实现？ (1/537) nwwolfchj 2010-09-07 2010-09-07 19:59:39 by sobereva
[量化新手 ] 【分享】Accounts评出了2010年第一季度最受关注的十佳论文    ( 1 2 ) (评阅+1) (14/1234) yjcmwgk 2010-06-13 2010-09-07 19:38:21 by 游子8921
[Semi-em ] 【求助】半经验方法优化过渡金属？    ( 1 2 ) (13/3076) x7511413 2010-09-04 2010-09-07 19:13:31 by heyo_123
[Gaussian] 【求助】报错：Incomplete coordinate system. (3/908) x7511413 2010-09-04 2010-09-07 17:10:52 by 小丁0912
[Gaussian] 【求助】理论计算：参考文献看不懂，请高人指点 (4/656) x7511413 2010-09-06 2010-09-07 17:03:13 by 小丁0912
[Gaussian] 【求助】这两张图是怎么做的 (2/422) xiaoxiao136 2010-09-07 2010-09-07 15:08:41 by xiaoxiao136
[Gaussian] 【求助】有人用过dushin程序分析重整化能吗？ (1/503) hbnuwangshuling 2010-06-06 2010-09-07 13:34:13 by Swunlly
[Gaussian] 【求助】请问有什么计算方法可以模拟或计算光散射？ (0/317) xiaoma541 2010-09-07 2010-09-07 12:55:01 by xiaoma541
[Gaussian] 【求助】金属络合物计算 (5/610) jxzhao 2010-09-02 2010-09-07 12:36:09 by manson1998
[量化图形 ] 【求助】重金悬赏 怎么看吸收光谱 (1/486) fegnzaixie 2010-09-07 2010-09-07 11:24:54 by recoli
[Gaussian] 【求助】LANL2DZ与SDD (0/1216) 3867826 2010-09-07 2010-09-07 10:38:34 by 3867826
[Gaussian] 【求助】请教一个关于gaussian的问题    ( 1 2 ) (17/2279) luolun2008 2010-08-26 2010-09-07 09:52:14 by manson1998
[Gaussian] 【求助】ONIOM计算出错 (6/1328) huying15 2010-08-31 2010-09-07 09:49:03 by huying15
[Gaussian] 【求助】ONIOM计算所得的extrapolated energy的单位是什么 (5/483) huying15 2010-09-04 2010-09-07 09:48:18 by huying15
[Gaussian] 【求助】原子的状态在过渡态中 (6/804) lb1586551 2010-07-22 2010-09-07 09:39:08 by fkingdeath
[ChemOff ] 【求助】二茂铁的3D结构 (6/1696) 低调先生 2010-09-06 2010-09-07 09:28:29 by 低调先生
[Gaussian] 【求助】hzfish,能给个例子吗，求求你帮个忙好吗 (3/477) djl2008d 2010-08-27 2010-09-07 09:11:28 by manson1998
[Molpro/ ] 【绘图】molpro,2002,中文手册 (2/659) hanzhang 2010-08-29 2010-09-06 21:39:06 by physics7778
[Gaussian] 【求助】M06-2x(M05-2X) mp2的比较 (5/2166) piaoma 2010-09-05 2010-09-06 21:04:36 by ggdh
[Gaussian] 【求助】关于铁卟啉FeTPP的结构优化 (1/802) caozf 2010-09-06 2010-09-06 21:02:07 by ggdh
[Gaussian] 【求助】投文章时写方程式用什么工具写？ (7/962) meteoric30 2010-09-02 2010-09-06 19:41:36 by meteoric30
[Gaussian] 【求助】怎样判断优化后的构型是稳定的、合理的？    ( 1 2 ) (10/4951) saradzj 2010-09-05 2010-09-06 19:27:11 by saradzj
[Gaussian] 【求助】CCSD方法有什么优缺点。 (2/558) chuchu6816 2010-09-06 2010-09-06 18:14:15 by 3867826
[Gaussian] 【求助】跑频率和IRC为什么不能接着算？ (4/2085) qufushifan 2010-09-06 2010-09-06 15:43:47 by manson1998
[Gaussian] 【求助】求助环境变量设置问题 (2/772) fish_tank 2010-09-06 2010-09-06 13:31:07 by fish_tank
[Gaussian] 【讨论】两种泛函,对一个过渡态进行优化成功,IRC得到两种不同产物,是否都能认可 (1/380) 奔鲨 2010-09-06 2010-09-06 13:07:16 by manson1998
[Gaussian] 【求助】化学键的断裂能 (5/1566) wandong_1984 2010-08-31 2010-09-06 11:37:52 by manson1998
[Gaussian] 【求助】gaussian 输入 (6/1608) chuchu6816 2010-08-31 2010-09-06 11:33:06 by manson1998
[Turbomo ] 【讨论】请大家帮忙参谋下，有没有必要买Turbomole (7/2536) z5476t4508 2010-08-04 2010-09-06 09:13:36 by lgn
[Gaussian] 【求助】Gaussian频率计算输出中部分内容如何解释？ (评阅+5) (1/504) zzti314 2010-09-05 2010-09-06 01:42:30 by pdce218
[Gaussian] 【求助】请问在Gaussian09中如何加入RM1方法？ (0/216) zhengpc3505 2010-09-06 2010-09-06 00:19:01 by zhengpc3505
[版务] 【其他】关于举办奖励每天第一主题贴的通知    ( 1 2 ) (17/1283) erylingjet 2010-07-03 2010-09-05 12:43:58 by erylingjet
[Turbomo ] 【求助】辅助基组的选择 (2/708) solarman 2010-08-18 2010-09-05 09:33:14 by solarman
[ADF/Dal ] 【求助】kfopvr: Attempt to open unknown variable : Hybrid Exen SCF (1/411) 8tao7 2010-09-04 2010-09-04 20:55:45 by 8tao7
[Semi-em ] 【求助】mopac2009做分子动力学 (0/655) ikea1984 2010-09-04 2010-09-04 18:55:05 by ikea1984
[Gaussian] 【求助】求助：G03W l301问题 (1/766) chenfeng2007 2010-09-04 2010-09-04 12:42:43 by abbott
[其他] 【求助】投JPC选哪个编辑 (9/1419) tiechong 2010-09-03 2010-09-04 11:47:06 by sculhf
[Gaussian] 【求助】以前没见到过的Gaussian错误？？ (4/1196) erylingjet 2010-09-04 2010-09-04 11:26:49 by coolrainbow
[量化新手 ] [关贴]【求助】gaussian03安装错误 (2/420) snu 2010-09-03 2010-09-04 09:29:32 by songyanyan
[Gaussian] 【讨论】用gaussian DFT计算出的Raman activity 是不是就是实验中的intensity? (3/1537) 小虫迷 2010-09-01 2010-09-04 07:28:26 by lsgan
[Gaussian] 【求助】服务器linux安装问题！ (7/1484) hedge 2010-09-03 2010-09-04 02:00:42 by calfwoo
[版务] 投票:  【讨论】大家觉得有没有必要在量化版设立一个dmol子版？    ( 1 2 ) (评阅+5) (13/2052) yjcmwgk 2010-08-31 2010-09-03 18:46:23 by stractor
[HyperCh ] 【讨论】hyperchem有没有办法多核运算 (0/393) zmshen 2010-09-03 2010-09-03 16:10:17 by zmshen
[量化图形 ] 【求助】请问投稿时过渡态结构参数都是用什么软件标出了的？ (5/773) zhengpc3505 2010-07-02 2010-09-03 09:46:07 by 半支烟5591
[量化新手 ] 【求助】我该如何开始这个课题----葡萄糖清除羟自由基的机制？ (评阅+5) (1/464) Hansongtao 2010-09-03 2010-09-03 09:18:51 by erylingjet
[Gaussian] 【求助】审稿人意见不明白 (5/894) lsgan 2010-09-01 2010-09-02 21:23:34 by lsgan
[ADF/Dal ] 【求助】关于 ADF 中的EDA分析 (3/1330) wcz2008 2010-08-08 2010-09-02 19:51:16 by dukelr
[Gaussian] 【求助】结构模拟与计算 (6/1029) 天下枫叶 2010-08-27 2010-09-02 18:17:08 by 天下枫叶
[Gaussian] 【求助】CAS计算过渡态 (0/338) tuzi198711 2010-09-02 2010-09-02 16:24:36 by tuzi198711
[Gaussian] 【求助】机组问题 (评阅+5) (1/406) 3867826 2010-09-02 2010-09-02 10:28:56 by lihb734
[Gaussian] 【求助】Vertical electron affinity(VEA) 怎么算？ (3/1124) LuPeng5366 2010-09-01 2010-09-02 09:55:55 by erylingjet
[量化新手 ] 【求助】Q1: STO归一化及物理意义 ？ (4/1431) fangyongxinxi 2010-08-31 2010-09-01 22:16:12 by fangyongxinxi
[Gaussian] 【求助】过程 扫描！！ (3/471) 3867826 2010-09-01 2010-09-01 20:19:41 by fish_tank
[Gaussian] 【求助】gaussian和turbomole的dft有什么不同吗？ (6/1339) domilar 2010-08-31 2010-09-01 20:17:31 by domilar
[Gaussian] 【求助】实验文献求助 (2/336) sunjz 2010-09-01 2010-09-01 18:19:38 by sunjz
[Gaussian] 【讨论】关于高斯09验证虚頻的Integral grid (2/1106) xiuhui 2010-09-01 2010-09-01 16:56:42 by sobereva
[Gaussian] 【其他】关于盗版Gaussian的问题~~ (7/2323) yeliya201 2010-08-30 2010-09-01 16:25:38 by yeliya201
[Gaussian] 【求助】oniom和NBO中断后能否继续算 (0/236) huying15 2010-09-01 2010-09-01 12:01:08 by huying15
[Gaussian] 【求助】过渡态轨道的表达 (0/221) 313588908 2010-09-01 2010-09-01 11:13:59 by 313588908
[Turbomo ] 【求助】orca的错误提示：Cannot start Orca because it cannot connect to the Deskt    ( 1 2 ) (10/1714) yjcmwgk 2010-04-09 2010-09-01 10:42:20 by tjuZidan
[Gaussian] 【讨论】50个原子的化合物，若是用gaussian03单机运算，需要的电脑配置应多大，只能服 (6/2212) cxc521 2010-08-30 2010-09-01 08:05:17 by x7511413
[Gaussian] 【求助】高斯09的使用说明书在哪里找？ (3/976) yangqianliu 2010-08-31 2010-08-31 21:43:59 by lihb734
[Gaussian] 【求助】用高斯算ESR或超精细耦合常数 (4/1653) kgwang112 2010-08-29 2010-08-31 09:52:32 by kgwang112
[Gaussian] 【讨论】为什么不同chk文件得到的HOMO等轨道图形不同? (6/629) 奔鲨 2010-08-30 2010-08-31 08:31:01 by yjcmwgk
[Gaussian] 【求助】请问如何利用Guassian计算离子化合物的最佳构型啊？ (5/1718) riodiego 2010-08-25 2010-08-31 08:24:14 by yjcmwgk
[Gaussian] 【求助】有Gaussian 09 Rev A.02分享吗 (2/593) gromacs 2010-08-30 2010-08-30 20:25:16 by ddv
[Gaussian] 【求助】氢键优化出错！ (2/617) 明发2009 2010-08-30 2010-08-30 13:58:12 by zhangmt
[Gaussian] 【求助】帮忙看看这是什么报错 (3/688) qwerasdf2783 2010-08-30 2010-08-30 10:45:48 by qwerasdf2783
[Gaussian] 【讨论】直接进行频率计算有意义吗？ (评阅+2) (9/2788) tiancj 2010-05-26 2010-08-30 10:44:17 by tiancj
[Gaussian] 【理论】MRCI外部轨道个数是如何确定的？ (2/448) fkingdeath 2010-08-28 2010-08-30 10:39:55 by erylingjet
[其他] 【其他】散金200攒人品    ( 1 2 3 4 5 6 .. 38 ) (374/15070) yjcmwgk 2010-08-20 2010-08-29 19:05:23 by 2009210721
[其他] 【求助】如何在家进入实验室机房？    ( 1 2 ) (10/1498) piaoma 2010-08-28 2010-08-29 16:54:43 by pwzhou
[其他] 【转载】为什么我要去学计算数学zz （not计算化学） (2/787) coolrainbow 2010-08-29 2010-08-29 16:45:17 by 独孤狼
[Gaussian] 【求助】门外汉问一个问题，送金币。 (3/682) jngy2001 2010-08-15 2010-08-29 10:51:26 by yalefield
[Molpro/ ] 【求助】求molpro2000说明 (3/588) 左边8399 2010-05-11 2010-08-29 09:45:21 by beefly
[量化新手 ] 【求助】不同分子间的同种键具有可比性吗？ (1/401) Hansongtao 2010-08-29 2010-08-29 09:31:34 by yalefield
[量化新手 ] 【资源】gaussian的优化out文件和gaussian view显示的键长结果不一样 (2/1203) Hansongtao 2010-08-25 2010-08-29 08:46:54 by Hansongtao
[其他] 【原创】女研究生的分类 (评阅+5) (5/903) yalefield 2010-08-26 2010-08-29 02:05:46 by tuckahoe
[Gaussian] 【求助】溶剂中tsare的设置和能量问题 (0/249) 569480531 2010-08-28 2010-08-28 20:20:09 by 569480531
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