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[热点] 2026年机械制造与材料应用国际会议 （ICMMMA 2026） hs18166zd58 2026-01-14 刚刚
[Gaussian] 【求助】关于频率计算中Warning的校正    ( 1 2 ) (11/1013) tjuZidan 2010-08-20 2010-08-24 14:05:23 by lb1586551
[Gaussian] 【求助】DFT里的exchange和correlation有啥区别 (0/506) tiechong 2010-08-24 2010-08-24 01:46:44 by tiechong
[Gaussian] 【讨论】谁能介绍一下gaussian版本的版权情况 (1/1260) forestwolf9291 2010-08-22 2010-08-23 18:07:32 by lb1586551
[Gaussian] 【求助】calcfc对qst2的影响？ (1/316) 奔鲨 2010-08-23 2010-08-23 18:04:07 by lb1586551
[Gaussian] 【求助】关于主反应通道 (3/521) liuqun 2010-08-20 2010-08-23 18:01:58 by lb1586551
[Gaussian] 【求助】高斯结构优化结果的坐标精度问题 (1/842) zhongcm 2010-08-23 2010-08-23 17:49:44 by lb1586551
[Gaussian] 【求助】关于计算轨道组分的错误 (2/435) acnes 2010-08-23 2010-08-23 14:19:35 by yjcmwgk
[Gaussian] 【求助】零点能ZPE校正使过渡态能量低于反应物络合物中间体？ (3/2321) 奔鲨 2010-08-21 2010-08-23 14:15:53 by qwerasdf2783
[量化新手 ] 【求助】优化结果哪里是键长数据？ (评阅+1) (1/517) Hansongtao 2010-08-22 2010-08-23 10:49:03 by zhaoxia2501
[Gaussian] 【求助】计算与模拟研究 (2/297) lijie110 2010-08-22 2010-08-23 09:53:04 by lijie110
[Gaussian] 【求助】代理gaussian软件国内有哪些公司 (1/988) xiuhui 2010-08-23 2010-08-23 09:32:54 by hairan
[量化新手 ] 【求助】如何计算电荷差？ (2/539) Hansongtao 2010-08-22 2010-08-23 08:34:57 by zhou2009
[Gaussian] 【求助】NBO计算出现问题 (1/456) auybv 2010-08-22 2010-08-22 23:21:27 by beefly
[Gaussian] 【求助】两种软件同时使用发文章 (5/663) solarman 2010-08-21 2010-08-22 16:48:05 by solarman
[Gaussian] 【求助】急求审稿意见处理 (2/378) zyr3365754 2010-08-22 2010-08-22 11:08:27 by zyr3365754
[Gaussian] 【求助】请问轨道重叠和电荷转移之间有什么关系 (2/442) zyr3365754 2010-08-21 2010-08-22 10:10:37 by zyr3365754
[版务] 【其他】热烈欢迎小红豆前辈回归量子化学版！本版散金300以庆祝    ( 1 2 3 4 5 6 .. 50 ) (评阅+340) (495/6886) yjcmwgk 2010-07-10 2010-08-21 21:37:34 by zyz1981
[Gaussian] 【讨论】优化时考虑背景电荷 (0/188) z5476t4508 2010-08-21 2010-08-21 21:17:01 by z5476t4508
[Gaussian] 【求助】频率计算没有结果输出怎么办？ (0/191) chenxiankai 2010-08-21 2010-08-21 10:04:04 by chenxiankai
[Gaussian] 【求助】外行请教一下计算专家关于Electron Density的问题 (2/902) mahw 2010-08-20 2010-08-21 09:24:30 by zhou2009
[Gaussian] 【求助】将gaussian输入文件的内坐标转换为Standard orientation (2/636) sjzxbe 2010-08-20 2010-08-21 08:44:06 by abbott
[Gaussian] 【求助】Gaussian手册谁有，新手问路 (2/692) wq0304140125 2010-08-18 2010-08-21 07:48:29 by lb1586551
[Gamess/ ] 【求助】过渡态出现2个虚频    ( 1 2 ) (10/3892) pinebj 2009-12-25 2010-08-20 17:12:08 by lijie110
[Gaussian] 【求助】高斯内存出错，无法计算了.... (6/2447) fish_tank 2010-08-18 2010-08-20 15:28:54 by yjcmwgk
[Gaussian] 【求助】高斯弱智问题 (7/905) shangji2 2010-07-29 2010-08-20 13:27:08 by hu_hui
[Gaussian] 【求助】过渡态qst2没算完怎么接着继续算？    ( 1 2 ) (10/2311) hedan1215 2010-06-22 2010-08-20 13:17:27 by hu_hui
[Gaussian] 【求助】大家看看这个审稿意见的意思    ( 1 2 ) (12/1450) zyr3365754 2010-08-08 2010-08-20 09:04:08 by lgn
[Molpro/ ] 【求助】casscf优化时出现不收敛 (1/1137) wangf811 2010-07-14 2010-08-20 01:12:32 by major016
[Semi-em ] 【求助】mopac (2/593) 学员fOzRO9 2010-08-19 2010-08-19 22:10:17 by chongchong11
[Gaussian] 【求助】请教：当反应中存在共振结构时，如何研究反应机理？ (2/401) stewart1922 2010-08-18 2010-08-19 16:02:43 by stewart1922
[Gaussian] 【求助】离子的cis freq 问题 (2/319) aspire6816 2010-08-18 2010-08-19 11:44:39 by aspire6816
[NBO/AIM] 【讨论】求助 (2/439) ds871820 2010-05-05 2010-08-19 11:42:19 by zhaoxia2501
[Gaussian] 【讨论】Gaussian 计算激发态如何考虑背景电荷 (2/737) z5476t4508 2010-08-11 2010-08-19 10:31:34 by wnryc
[Gaussian] 【求助】如何计算磷光寿命 (4/2002) lixiaona158 2010-08-08 2010-08-19 10:30:48 by wnryc
[Gaussian] 【求助】计算荧光光谱的疑惑，求教！    ( 1 2 ) (18/3206) loovfnd 2010-08-09 2010-08-19 10:25:14 by wnryc
[Gaussian] 【求助】TDDFT和DFT的基组 (4/1050) tiechong 2010-08-12 2010-08-19 10:20:02 by wnryc
[Gaussian] 【求助】guassian 和vasp的区别 (5/2951) yidiandian2703 2010-08-06 2010-08-19 10:17:07 by wnryc
[量化新手 ] 【求助】金属原子与分子，金属离子与分子作用的gview 设置区别 (2/423) 小虫迷 2010-08-18 2010-08-18 22:48:54 by 小虫迷
[Gaussian] 【求助】这句话的意思 (8/868) 贾贾 2010-01-12 2010-08-18 21:32:11 by chongchong11
[Semi-em ] 【求助】用PM3方法计算 (2/858) hongli-6 2009-12-01 2010-08-18 20:01:19 by hongli-6
[Gaussian] 【讨论】有做量化编程的吗 (4/992) yinyuxin 2010-08-17 2010-08-18 19:02:01 by oyljw
[Gaussian] 【求助】gaussian中简正坐标的输出    ( 1 2 ) (10/1550) tiancj 2010-08-01 2010-08-18 11:36:05 by sobereva
[Gaussian] 【求助】加溶剂与不加溶剂，高斯计算的机时上的差异？？ (8/1605) piaoxue001 2010-07-30 2010-08-18 10:35:17 by ghcacj
[Gaussian] 【求助】过渡态优化 (4/969) lijie110 2010-08-17 2010-08-18 09:56:28 by lijie110
[量化新手 ] 【求助】量化求解！！！！！ (5/536) kutoushiichi 2010-08-17 2010-08-18 08:25:04 by zhou2009
[Gaussian] 【求助】ccsd怎么用？ (2/469) xiaoxiao136 2010-08-16 2010-08-17 21:47:34 by beefly
[Gaussian] 【求助】求助过渡金属掺杂的计算 (4/1213) solarman 2010-08-16 2010-08-17 12:15:34 by solarman
[Gaussian] 【求助】gaussview 显示分子轨道的能量 (3/2318) qwerasdf2783 2010-08-16 2010-08-16 21:34:48 by shawwww
[Gaussian] 【求助】如何从头学习使用软件GAUSSIAN？ (3/1134) wq0304140125 2010-08-16 2010-08-16 21:25:35 by lxying
[Gaussian] 【求助】如何利用高斯程序计算二阶超极化率的密度分布 (0/361) 求学者@凤子 2010-08-16 2010-08-16 20:22:04 by 求学者@凤子
[ADF/Dal ] [关贴]【求助】ADF2008.01和ADF2009.01中能用BP86方法吗？ (3/670) wcz2008 2010-08-16 2010-08-16 19:48:20 by lihb734
[Gaussian] 【讨论】计算团簇都用什么方法？ (0/693) 250260882 2010-08-16 2010-08-16 16:22:30 by 250260882
[Gaussian] 【求助】td计算时nstate和root区别？ (1/990) huangshp 2010-08-15 2010-08-16 08:20:45 by heyo_123
[Gaussian] 【求助】TDDFT结果中的偶极矩 (1/610) xiaogang06 2010-08-15 2010-08-16 07:17:56 by lihb734
[Gaussian] 【求助】Rsc数据库Dalton Transactions杂志的文章模板 (1/650) zhangwc5020 2010-08-15 2010-08-15 12:06:05 by abbott
[Gaussian] 【讨论】参加过2010 理论与计算化学暑期学校的大侠们    ( 1 2 ) (17/1950) 我为量化狂 2010-08-08 2010-08-14 19:00:53 by 狼外婆
[Gaussian] 【求助】请问能用量子化学计算方法算Tg吗？ (5/648) zzl7337 2010-07-24 2010-08-14 13:15:48 by yojie
[量化图形 ] 【求助】求一个好看的复杂三维势能面 (7/1885) yinwei_li 2010-08-03 2010-08-14 12:52:36 by 天晴无风
[量化新手 ] 【求助】大家谁有Guassian03的视频教程啊 (2/446) 307495921 2010-05-06 2010-08-14 08:56:51 by LuPeng5366
[Gaussian] 【求助】有了gaussian view为什么还要学内坐标    ( 1 2 ) (10/2574) Hansongtao 2010-04-27 2010-08-14 04:37:57 by greaticeland
[量化新手 ] 【求助】今天激动了    ( 1 2 ) (13/933) 3867826 2010-05-19 2010-08-14 04:20:09 by greaticeland
[Gaussian] 【讨论】学习方法重要还是做文章重要？？    ( 1 2 ) (10/974) wanghanlu 2010-06-28 2010-08-14 02:49:31 by greaticeland
[量化新手 ] 【讨论】固体化学有哪些方向，大家晒一晒 (1/320) 598878157 2010-07-04 2010-08-14 02:43:55 by greaticeland
[量化新手 ] 【求助】请教量子化学老手 (2/373) shiwj 2010-07-05 2010-08-14 02:38:13 by greaticeland
[Gaussian] [关贴]【活动】征集：高斯09能做但高斯03做不了的研究实例 (评阅+341) (8/1582) hairan 2010-07-19 2010-08-14 01:52:56 by greaticeland
[Gaussian] 【求助】量子力学模拟结果与初始结构是否有关 (5/1065) 我思固我在 2010-03-13 2010-08-13 19:16:38 by x7511413
[Gaussian] 【求助】该图所表示的含义 (2/283) ww1987 2010-08-10 2010-08-13 14:50:53 by recoli
[Gaussian] 【求助】重金悬赏 有什么办法可以使发射光谱做的更好些 (3/503) fegnzaixie 2010-08-12 2010-08-13 14:33:19 by heyo_123
[Gaussian] 【求助】CAFSCF计算 (2/497) tuzi198711 2010-08-11 2010-08-13 13:42:40 by lb1586551
[量化图形 ] 【讨论】GV怎么画氰基 (3/529) fegnzaixie 2010-08-01 2010-08-13 03:46:34 by 313588908
[Gaussian] 【求助】基组问题 (1/277) sunlong650 2010-08-12 2010-08-12 20:45:52 by recoli
[Gaussian] 【求助】求助，g09中TD优化激发态，频率计算时出现错误。 (8/1534) loovfnd 2010-08-12 2010-08-12 18:07:13 by jiewei
[量化图形 ] 【求助】请教GV频率数据保存后的的展宽类型 (2/402) shuo2008 2010-08-12 2010-08-12 14:42:45 by shuo2008
[NBO/AIM] 【求助】nrt 出错 (4/634) sand1314 2010-06-26 2010-08-12 12:15:17 by ChemiAndy
[Gaussian] 【求助】关于一个很小的虚频 (3/999) caozf 2010-08-11 2010-08-12 08:36:12 by 王中学
[Gaussian] 【求助】linux下计算遇到的问题 (2/340) Cybertron 2010-08-11 2010-08-12 00:11:16 by Cybertron
[Gaussian] 【求助】请教Gaussian错误（CIS计算激发态） (2/790) z5476t4508 2010-08-11 2010-08-11 10:30:14 by springxa
[Gaussian] 【求助】对qst2结果进行TS优化却无法完成，是何缘故    ( 1 2 ) (14/1270) 王闯 2010-07-30 2010-08-11 10:29:02 by 王闯
[Gaussian] 【求助】Gaussian计算raman频率的峰强问题 (0/432) 学员7x1BDe 2010-08-10 2010-08-10 15:41:35 by yzw525838362
[HyperCh ] 【求助】hyperchem输出能被MOPAC读取的格式(20金币求助！) (2/667) caoyuwu2046 2010-03-09 2010-08-10 15:36:05 by heyo_123
[Gaussian] 【讨论】AIM, NMR, NBO与溶剂效应 (0/232) sophia_999 2010-08-10 2010-08-10 15:25:44 by sophia_999
[Gaussian] 【求助】请教gaussian频率计算    ( 1 2 ) (14/1971) chemstar8502 2010-05-13 2010-08-10 14:55:46 by yzw525838362
[Gaussian] 【求助】红外图谱 (2/286) caozf 2010-08-07 2010-08-10 14:44:35 by csfn
[Gaussian] 【求助】IRC出错 (3/751) renxingye 2010-08-03 2010-08-10 08:53:28 by LuPeng5366
[其他] 【求助】急-sybyl基于receptor的重叠怎么做？ (0/442) sijifengsd 2010-08-09 2010-08-09 18:32:17 by sijifengsd
[HyperCh ] 【求助】求助conformational search模块 (0/261) lsq_phi 2010-08-08 2010-08-08 10:11:04 by lsq_phi
[量化图形 ] 【求助】关于用gaussianview 画静电势能表面分布图 (2/1776) zerozyz 2010-07-31 2010-08-07 19:57:55 by easygeton
[NBO/AIM] 【求助】求助:NBO3.0的参考文献 (0/356) sunning781 2010-08-07 2010-08-07 11:42:54 by sunning781
[其他] [关贴]【求助】电子跃迁问题 (0/302) 望天 2010-08-07 2010-08-07 11:32:41 by 望天
[Gaussian] 【讨论】限制对称性优化 (0/320) xiuhui 2010-08-07 2010-08-07 07:11:50 by xiuhui
[Gaussian] 【求助】开壳层优化时能否不区分alpha和beta电子？ (6/1108) mplanck 2010-08-05 2010-08-06 22:19:34 by mplanck
[NBO/AIM] 【讨论】AIM2000有免费的版本吗 (5/938) sophia_999 2010-08-04 2010-08-06 20:17:38 by snoopyzhao
[Gaussian] 【求助】关于金属的计算 (1/406) zrcrong 2010-08-06 2010-08-06 15:16:05 by xiaowandouer
[Gaussian] 【求助】Vertical electron affinity(VEA)的物理意义是什么？ (1/707) LuPeng5366 2010-08-06 2010-08-06 13:40:34 by jiewei
[Gaussian] 【求助】垂直拆分能（VDE）和绝热拆分能（ADE）的物理意义是什么？ (1/1542) LuPeng5366 2010-08-05 2010-08-06 08:17:49 by quantumor
[Gaussian] 【求助】在Windows下的高斯5.0.8版本checkpoint时，点了保存，但一直不能生成chk文件 (8/1907) 星云4 2010-08-04 2010-08-05 17:35:31 by 星云4
[Gaussian] 【求助】ONIOM计算中遇到的一些问题 (0/235) huying15 2010-08-04 2010-08-05 17:26:51 by huying15
[Gaussian] 【求助】ONIOM计算求助的初级问题 (0/274) huying15 2010-08-03 2010-08-05 17:26:29 by huying15
[ADF/Dal ] [关贴]【讨论】adf能算B3LYP方法吗？ (3/597) xiuhui 2010-08-04 2010-08-05 09:13:10 by lxmn
[Gaussian] 【已完结】【求助】Gaussian 09中有没有增加溶剂？ (1/284) zhjie717 2010-08-04 2010-08-04 21:46:54 by zhjie717
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