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[热点] 2027博士申请-临床检验诊断学、病原生物学、微生物方向 yyh@ 2026-11-04 刚刚
[Gaussian] 【求助】怎樣選取basis sets??有金屬和沒有金屬選擇不同嗎? (1/319) staphlee 2010-08-27 2010-08-28 16:15:51 by wxb711320
[Gaussian] 【求助】关于路径的写法 (7/2211) caozf 2010-08-27 2010-08-27 20:59:34 by zhangmt
[Gaussian] 【求助】Gaussview怎么修改二面角 (1/2056) biaoxue 2010-08-27 2010-08-27 19:40:15 by tjuZidan
[量化新手 ] 【求助】异丁烯的高温裂解 (5/1161) lyd319 2010-07-09 2010-08-27 15:06:23 by lyd319
[Gaussian] 【求助成功】g09内存利用率小的问题！（有奖） (9/2140) shuo2008 2010-08-24 2010-08-27 12:18:15 by zhanping
[量化新手 ] 【求助】电子Mulliken集居数在gaussian03中能计算吗？ (2/503) Hansongtao 2010-08-20 2010-08-27 11:52:37 by djl2008d
[Gaussian] 【求助】这是怎么回事啊    ( 1 2 ) (10/732) 天下枫叶 2010-08-26 2010-08-27 11:19:58 by 天下枫叶
[其他] 【求助】关于石墨结构的问题 (0/349) xiaochenyanyu 2010-08-27 2010-08-27 10:36:52 by xiaochenyanyu
[量化新手 ] 【分享】量子化学概念 (4/973) 武明义郑大 2010-08-06 2010-08-27 09:21:00 by 秋雨子
[其他] 【求助】IR模拟 (0/331) fu19871111 2010-08-27 2010-08-27 08:12:19 by fu19871111
[Multiwfn] 【其他】information entropy是什么? (3/670) tiechong 2010-06-28 2010-08-27 07:41:01 by lihb734
[Gaussian] 【调查】有奖竞答：这个计算你大概用多长时间完成？    ( 1 2 ) (15/1361) zhongcm 2010-08-24 2010-08-27 01:00:54 by tiechong
[Gaussian] 【求助】为什么用Gaussian View得到的input文件里的分子坐标总是直角坐标 求助完成 (1/576) zhongcm 2010-08-26 2010-08-26 21:59:12 by fkingdeath
[其他] 【调查】调查一下都用过哪些计算化学软件 (5/952) greaticeland 2010-08-14 2010-08-26 21:25:42 by greaticeland
[量化新手 ] 【求助】fortran问题求职 (2/536) szp11 2010-08-26 2010-08-26 21:14:56 by coolrainbow
[HyperCh ] 【求助】关于hyperchem的应用 (1/678) figock01 2010-08-26 2010-08-26 19:43:51 by heyo_123
[Gaussian] 【求助】UO2+优化报错 (2/403) bluejh 2010-08-26 2010-08-26 17:23:42 by bluejh
[Gaussian] 【经验】小卒的悲剧，写出来，也算前车之鉴    ( 1 2 3 ) (评阅+3) (28/2559) yjcmwgk 2010-06-22 2010-08-26 15:03:11 by xcyqyz5233
[Gaussian] 【讨论】如果买了G09w，但实际用盗版的linux 版的G09 作计算发文章可以吗？ (5/2000) zhongcm 2010-08-25 2010-08-26 14:01:55 by lb1586551
[Gaussian] 【求助】在Gaussian中使用Amber 力场方法 (0/1769) z5476t4508 2010-08-26 2010-08-26 13:50:45 by z5476t4508
[其他] 【求助】求助两篇文献 (0/196) luolun2008 2010-08-26 2010-08-26 10:41:24 by luolun2008
[Gaussian] 【求助】oniom计算问题 (0/317) huying15 2010-08-25 2010-08-25 20:36:54 by huying15
[Gaussian] 【讨论】有没有g03版本的介绍啊？ (0/221) shuo2008 2010-08-25 2010-08-25 20:17:31 by shuo2008
[其他] 【求助】各位大侠，超级感谢！将轨道图复制黏贴到origin中，怎么轨道图有阴影线？ (2/522) yucx001 2010-08-24 2010-08-25 17:59:03 by yucx001
[Gaussian] 【求助】做基态优化时的浅阱有可能是激发态的吗？ (6/1404) domilar 2010-08-23 2010-08-25 15:06:03 by domilar
[Gaussian] 【转载】G09更新到B01了 (评阅+1) (5/1041) Jasminer 2010-08-24 2010-08-25 14:05:57 by quantumor
[其他] 【求助】有个分子结构的小问题 (8/1198) xiaochenyanyu 2010-08-18 2010-08-25 10:34:06 by hedonistful
[Gaussian] [关贴]【讨论】含Ni，Pd和Pt的分子用什么泛函比较好 (7/1983) hairan 2010-08-15 2010-08-25 10:17:27 by meteoric30
[Gaussian] 【求助】 问题已解决，请版主把我这个帖子删了吧， (0/260) xcyqyz5233 2010-08-25 2010-08-25 09:54:34 by xcyqyz5233
[Gaussian] 【求助】关于高斯部分优化 (3/1010) DYZ2009 2010-08-24 2010-08-25 09:33:10 by DYZ2009
[其他] 【求助】求助:想计算一个分子及其在不同溶剂中的紫外可见光谱,用哪个软件好一些 (4/590) gdqtve 2010-07-06 2010-08-25 07:52:20 by yucx001
[Gaussian] 【求助】B3LYP/6-31G(d)计算出错 (5/824) huying15 2010-08-23 2010-08-24 19:47:00 by huying15
[量化新手 ] 【求助】在gaussian和gaussian view中分别如何读键长 (1/3429) Hansongtao 2010-08-24 2010-08-24 15:28:33 by heyo_123
[Gaussian] 【求助】关于频率计算中Warning的校正    ( 1 2 ) (11/1442) 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 (0/579) 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 (1/1334) forestwolf9291 2010-08-22 2010-08-23 18:07:32 by lb1586551
[Gaussian] 【求助】calcfc对qst2的影响？ (1/408) 奔鲨 2010-08-23 2010-08-23 18:04:07 by lb1586551
[Gaussian] 【求助】关于主反应通道 (3/662) 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 (1/973) 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 (2/542) 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？ (3/2830) 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) (1/707) Hansongtao 2010-08-22 2010-08-23 10:49:03 by zhaoxia2501
[Gaussian] 【求助】计算与模拟研究 (2/363) 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 (1/1137) 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？ (2/722) Hansongtao 2010-08-22 2010-08-23 08:34:57 by zhou2009
[Gaussian] 【求助】NBO计算出现问题 (1/532) 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 (5/899) solarman 2010-08-21 2010-08-22 16:48:05 by solarman
[Gaussian] 【求助】急求审稿意见处理 (2/500) 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 (2/550) 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) (495/13640) yjcmwgk 2010-07-10 2010-08-21 21:37:34 by zyz1981
[Gaussian] 【讨论】优化时考虑背景电荷 (0/230) 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？ (0/230) 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 (2/1138) 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 (2/802) sjzxbe 2010-08-20 2010-08-21 08:44:06 by abbott
[Gaussian] 【求助】Gaussian手册谁有，新手问路 (2/861) 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 ) (10/4644) 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.... (6/3126) fish_tank 2010-08-18 2010-08-20 15:28:54 by yjcmwgk
[Gaussian] 【求助】高斯弱智问题 (7/1159) 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 ) (10/3008) 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 ) (12/1999) zyr3365754 2010-08-08 2010-08-20 09:04:08 by lgn
[Molpro/ ] 【求助】casscf优化时出现不收敛 (1/1199) wangf811 2010-07-14 2010-08-20 01:12:32 by major016
[Semi-em ] 【求助】mopac (2/713) 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？ (2/476) stewart1922 2010-08-18 2010-08-19 16:02:43 by stewart1922
[Gaussian] 【求助】离子的cis freq 问题 (2/407) aspire6816 2010-08-18 2010-08-19 11:44:39 by aspire6816
[NBO/AIM] 【讨论】求助 (2/536) 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 (2/868) z5476t4508 2010-08-11 2010-08-19 10:31:34 by wnryc
[Gaussian] 【求助】如何计算磷光寿命 (4/2439) 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 ) (18/4058) loovfnd 2010-08-09 2010-08-19 10:25:14 by wnryc
[Gaussian] 【求助】TDDFT和DFT的基组 (4/1361) tiechong 2010-08-12 2010-08-19 10:20:02 by wnryc
[Gaussian] 【求助】guassian 和vasp的区别 (5/3479) 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 (2/504) 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 (8/1240) 贾贾 2010-01-12 2010-08-18 21:32:11 by chongchong11
[Semi-em ] 【求助】用PM3方法计算 (2/983) 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 (4/1234) 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 ) (10/2165) 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？？ (8/2002) piaoxue001 2010-07-30 2010-08-18 10:35:17 by ghcacj
[Gaussian] 【求助】过渡态优化 (4/1268) lijie110 2010-08-17 2010-08-18 09:56:28 by lijie110
[量化新手 ] 【求助】量化求解！！！！！ (5/699) kutoushiichi 2010-08-17 2010-08-18 08:25:04 by zhou2009
[Gaussian] 【求助】ccsd怎么用？ (2/574) 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 (4/1588) 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 (3/2563) 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？ (3/1352) 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 (0/415) 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？ (3/839) 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？ (0/736) 250260882 2010-08-16 2010-08-16 16:22:30 by 250260882
[Gaussian] 【求助】td计算时nstate和root区别？ (1/1051) huangshp 2010-08-15 2010-08-16 08:20:45 by heyo_123
[Gaussian] 【求助】TDDFT结果中的偶极矩 (1/784) 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 (1/734) 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 ) (17/2482) 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？ (5/869) 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 (7/2188) 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 (2/538) 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 ) (10/3299) 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 ) (13/1292) 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 ) (10/1724) 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 (1/383) 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 (2/452) 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) (8/2290) 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 (5/1296) 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 (2/384) ww1987 2010-08-10 2010-08-13 14:50:53 by recoli
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