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    [热点] RSC ADV状态问题 liukun2436 2025-12-06 刚刚
    [其他] 【求助】急求可以用Materials Studio打开的石墨结构！ (2/157) xfjing 2009-01-05 2009-05-27 10:28:53 by lixi198396
    [Gaussian] 【求助】30金币 求 关于高斯计算的一个综述 谢谢啦    ( 1 2 ) 7 (17/878) lzhtou 2009-04-29 2009-05-27 09:53:51 by xiangyongwang08
    [Gamess/ ] 【求助】大家帮看我的gamess计算过渡态结果里是有两个负频率吗 (2/171) peptide2882 2009-05-26 2009-05-27 01:09:37 by peptide2882
    [其他] 【求助】请问有谁会通过以下方法计算spin-orbit coupling matrix element? 30 (0/120) mountainboy 2009-05-26 2009-05-26 23:22:56 by mountainboy
    [Gaussian] 【求助】gaussian 中加外电场 (1/219) fenxiangwxh 2009-05-26 2009-05-26 21:39:08 by jghe
    【求助】书籍Intermolecular Forces（作者Berendson H J C） (1/177) lyanmin1112 2008-07-25 2009-05-26 10:46:53 by insight1888
    [Gaussian] 【原创】SCF收敛问题的一点经验 (2/373) S07111072 2009-05-21 2009-05-26 10:39:20 by mengxiang9251
    [Gaussian] 转载 gaussian计算消除虚频实用技巧 (15/2500) 604gq 2008-05-26 2009-05-26 09:51:28 by pllyf2006
    [Gaussian] 【求助】用Hyperchem优化好的文件以什么后缀名向Gaussian传输 (2/120) Hansongtao 2009-05-25 2009-05-26 09:49:38 by pllyf2006
    [Gaussian] 【求助】激发态势能扫描方法 (0/141) kewei09 2009-05-26 2009-05-26 09:04:26 by kewei09
    [Gaussian] 【求助】请问计算两个分子反应的过渡态能垒怎么计算 (2/391) yuzhouren 2009-05-16 2009-05-26 08:31:16 by majun04
    [Molpro/ ] 【求助】单点能扫描 (2/182) 77585218358 2009-05-23 2009-05-26 07:29:55 by 77585218358
    [Gaussian] 【求助】求助怎么计算有机小分子的三重态能级 (5/446) xiaogang06 2009-05-25 2009-05-25 20:59:02 by recoli
    [其他] 【求助】请问Se—Sh是什么意思？ (0/113) edwardwtfl 2009-05-25 2009-05-25 18:44:30 by edwardwtfl
    [Gaussian] 【求助】模型如何修改对称性 (3/370) cjhztt 2009-05-25 2009-05-25 18:15:06 by loovfnd
    [Gaussian] 【讨论】有关跃迁偶极距的画法 (3/497) sunq393 2009-05-22 2009-05-25 09:27:59 by maomao1210
    [其他] 【求助】如何做溶剂模拟 (0/78) hnustf 2009-05-24 2009-05-24 21:55:47 by hnustf
    [Gaussian] 【求助】用guass优化时，出现0x7c93142e指令引用的0x202030内存，该内存不能“read” (7/415) lcl211 2009-05-23 2009-05-24 21:36:33 by pllyf2006
    [ChemOff ] 【求助】gassian03求助chem3D画图 (4/432) baxialily 2009-05-23 2009-05-24 15:23:30 by baxialily
    [Gaussian] 【求助】振动光谱计算 (2/203) littlemei 2009-05-24 2009-05-24 09:57:56 by littlemei
    [Gaussian] 【求助】DFT计算能得到每个原子的能量吗 (3/468) xiazibox 2009-05-06 2009-05-23 17:17:17 by xhlinkong
    [ADF/Dal ] 【交流】ADF中自旋极化及相关问题 (评阅+2) (3/458) dingwf 2008-11-22 2009-05-23 17:10:27 by jieph
    [Gaussian] 【求助】基态的确定 (2/187) zhaideming 2009-05-22 2009-05-23 17:02:45 by pdsyao
    [其他] 【求助】【求助】分子模拟入门应该看哪些书呢?或是综述呢? (3/319) qjf1996 2009-05-22 2009-05-22 17:39:52 by qjf1996
    [Gaussian] 【求助】如何用G03计算某个分子的紫外可见吸收光谱    ( 1 2 ) (13/1786) 布丁3835 2009-05-18 2009-05-22 16:57:57 by 布丁3835
    [Gaussian] 【求助】隧穿效应 (1/143) 小杰988 2009-05-21 2009-05-22 14:37:05 by 樱花
    [Gamess/ ] 【求助】[求助]哪位大侠知道如果将基函数线性组合重构成对称基函数的？？？ 3 (0/68) maomao1210 2009-05-22 2009-05-22 11:01:35 by maomao1210
    [Gaussian] 【求助】对一个结构进行优化时，如何对不同原子采用不同的基进行优化 (5/363) lcl211 2009-05-21 2009-05-22 10:20:09 by lcl211
    [Molpro/ ] 【交流】关于molpro (6/913) 皓儿165 2008-12-29 2009-05-22 08:52:58 by maomao6972
    [Gaussian] 【求助】优化S1态的几何结构，如何输入命令 (2/167) nxf_2008 2009-05-21 2009-05-22 08:43:57 by sunq393
    [Molpro/ ] [求助]Uccsd(t)方法概念详解及应用 (5/436) qktscdx 2008-12-13 2009-05-22 06:08:57 by tongxin585
    [Gaussian] 【求助】在Gaussian中能计算稀土配合物的荧光么 (6/653) cjhztt 2009-03-26 2009-05-21 22:07:48 by yjcmwgk
    [其他] 【求助】求：MOF-11的CIF文件 (0/123) xfjing 2009-05-21 2009-05-21 19:12:59 by xfjing
    [Gaussian] 【求助】10金币求量子化学计算的基金申请书 (0/172) forestwolf9291 2009-05-21 2009-05-21 12:41:21 by forestwolf9291
    [Gaussian] 【求助】RMS是什么意思？ (6/2339) yhl213 2009-05-18 2009-05-21 12:13:10 by dolphin100
    [Gaussian] 【求助】计算反应速率的“软件” (如：PolyRate，The Rate, Gaussian Rate,chemRate) 20 (4/1384) 学员5dMass 2009-03-19 2009-05-21 10:43:46 by gaochao85
    [Gaussian] 【求助】高斯中，能加上温度和压强吗 (3/333) lcl211 2009-05-20 2009-05-21 10:17:42 by lcl211
    [Gaussian] 【求助】电子云离域性越大,LUMO和Homo怎么变化? (2/230) leijunfeng 2009-05-21 2009-05-21 10:15:26 by lengyan2723
    [Gaussian] 【原创】Gaussian交流群再次扩容 (评阅+2) (1/76) yjcmwgk 2009-05-20 2009-05-21 09:25:41 by pdsyao
    [Gaussian] 【求助】求助l502错误 (4/367) feiyang1210 2009-05-19 2009-05-21 09:04:56 by feiyang1210
    [Gaussian] 【求助】anion photoelectron spectra (PES） (3/224) sculhf 2009-05-20 2009-05-20 21:32:54 by sculhf
    [Gaussian] 【求助】关于优化方法问题 5 (0/154) 1983liuhb 2009-05-20 2009-05-20 18:05:35 by 1983liuhb
    [Gaussian] 【求助】程序求助 (5/328) 忘尘天空 2009-05-11 2009-05-20 17:24:04 by 忘尘天空
    [HyperCh ] 【求助】Hyperchem频率计算 (0/118) littlemei 2009-05-20 2009-05-20 14:50:18 by littlemei
    【求助】gview中如何画出分子间氢键？ (2/316) minisun 2009-05-14 2009-05-20 12:28:52 by wpq113
    [Gaussian] 【求助】请问一个激发态的问题，谢谢 5 (5/527) coolrainbow 2009-05-13 2009-05-20 11:51:48 by beefly
    [Gaussian] 【求助】如何分析原子的态密度图（DOS）？？ (0/436) azy85 2009-05-20 2009-05-20 11:24:43 by azy85
    [Gaussian] 【求助】请问关于用Gaussian 软件计算的文章 一般在哪里找啊 (8/470) dongdong3881 2009-04-11 2009-05-20 09:35:14 by sunq393
    [Gaussian] 【讨论】讨论国内期刊的问题 (7/434) lorna639 2009-05-19 2009-05-20 09:32:08 by sunq393
    [Gaussian] 【求助】关于过渡态的优化问题 (5/368) zhaooming 2009-05-17 2009-05-20 09:17:35 by zhaooming
    [Gaussian] 【求助】有谁会做电荷密度差的等高线图？ (3/442) bearsisi 2009-05-19 2009-05-20 08:58:53 by bearsisi
    [Gaussian] 【讨论】opt和opt=z-matrix的区别 (3/1480) yhl213 2009-05-19 2009-05-20 08:18:21 by yhl213
    [版务] 【原创】拟邀请bay__gulf担任本版专家顾问    ( 1 2 ) (评阅+10) (14/419) lei0736 2009-05-04 2009-05-20 05:08:06 by gromacs
    [Gaussian] 【求助】请问计算稳态结构时出现虚频是什么原因    ( 1 2 ) (11/1259) chemzhh 2009-05-17 2009-05-20 02:11:09 by neweroica
    [其他] 【求助】关于swiss-model模拟的蛋白结构能量最小化问题 (0/203) mare2003 2009-05-20 2009-05-20 01:15:17 by mare2003
    [关贴]【分享】分子模拟一般性步骤 (10/1530) ilovexiaomucun 2009-01-13 2009-05-19 21:26:21 by sunsunboy
    [Gaussian] 【求助】alter关键词的用法 (4/391) xiaowandouer 2009-05-19 2009-05-19 21:08:55 by xiaowandouer
    [Gaussian] 【求助】关于gaussian中的PCM (4/440) 布丁3835 2009-05-19 2009-05-19 20:17:21 by yjcmwgk
    [版务] 【分享】任命zeoliters为本版实习版主 (9/207) csfn 2009-05-16 2009-05-19 19:57:58 by jssunyz
    [Gaussian] 【原创】gaussian交流群现在开始招人了！大家都来啊！ (评阅+2) (2/92) 虚谦 2009-05-19 2009-05-19 19:53:46 by zlding
    [其他] 【讨论】计算反应的请进来 (0/78) qinhuaier 2009-05-19 2009-05-19 18:34:37 by qinhuaier
    [Gaussian] 【求助】请教一个Gaussian freq计算报错的问题。 (6/791) nkhliang 2009-05-18 2009-05-19 18:05:25 by neweroica
    [Gaussian] 【分享】Gaussian交流群 (评阅+2) (0/56) yjcmwgk 2009-05-19 2009-05-19 17:35:25 by yjcmwgk
    [其他] 【求助】给个http://www.mdbbs.org/bbs.php论坛的邀请码谢谢 (1/118) sassas 2009-05-19 2009-05-19 14:32:06 by xuyang1984
    [Gaussian] [专家] 【求助】请问一下重整能的问题 (1/98) jiewei 2009-05-19 2009-05-19 13:41:41 by maomao6972
    [Gaussian] 【求助】自旋污染求助 (6/501) lixiaona158 2009-05-18 2009-05-19 13:13:46 by lixiaona158
    [其他] 【求助】跪求CCDC (0/129) yuyanwife 2009-05-19 2009-05-19 12:27:02 by yuyanwife
    【求助】相分离过程中描述有序的结构因子的计算过程 (1/156) xyz007 2008-10-31 2009-05-18 23:28:31 by darksea_00
    [Gaussian] 【求助】高斯计算的EA值为负值？？ (5/644) flybird6676 2009-05-17 2009-05-18 22:20:08 by sculhf
    [Gaussian] Gaussian寻找过渡态经验小结 (32/4391) 604gq 2008-05-23 2009-05-18 21:35:16 by liuxiaocunde
    [Gaussian] [求助]：Gaussian 运算中link died重新运算 (7/875) yuguotianqing 2008-05-24 2009-05-18 21:02:16 by czhui11
    [Gaussian] 【求助】gaussian安装出现“cannot execute binary file”问题 (6/672) zzhenry 2009-05-18 2009-05-18 19:56:27 by suntao1982
    [ChemOff ] [共享]好用的Chem3D Ultra 下载 (2/1998) xiaopeng_cc 2008-08-08 2009-05-18 14:45:13 by ccwhhs
    [Gaussian] 【求助】关于混合基组输入文件应该怎么写 (5/510) ppshanshanqiu 2009-05-13 2009-05-18 14:41:49 by yjcmwgk
    [Gaussian] 【转帖】高斯批处理的输入。 (评阅+3) (9/1794) loovfnd 2009-04-22 2009-05-18 14:25:30 by yjcmwgk
    [Gaussian] 【求助】DFT构型优化的问题 (3/344) 风雪江山乱 2009-05-17 2009-05-18 14:08:12 by yjcmwgk
    [Gaussian] 【分享】Gaussian交流群    ( 1 2 3 ) (+11.25) (评阅+2) (24/665) pllyf2006 2008-12-16 2009-05-17 22:45:51 by zhaooming
    [Gaussian] 【求助】找过渡态算出的虚频只有 -60.4244 会不会太小了？ (9/978) huangshp 2009-05-04 2009-05-17 22:36:26 by zhaooming
    [其他] 【求助】高手大牛大虾请进：构建模型问题2个！ (0/99) zzhwise 2009-05-17 2009-05-17 20:44:46 by zzhwise
    [Gaussian] 【求助】在guass 中如何把两个优化好的结构放在一起，再进一步优化 (7/1077) lcl211 2009-05-12 2009-05-17 10:01:51 by lcl211
    [NBO/AIM] 【求助】NBO计算出错 (4/531) amao5713 2009-05-16 2009-05-16 22:11:03 by sculhf
    [NBO/AIM] 【求助】请问NBO计算的自然电荷单位是什么啊 (9/1458) 皓儿165 2009-05-15 2009-05-16 22:05:24 by sculhf
    [Gaussian] 【求助】麻烦大家给解释一下输出文件 pop=NPA    ( 1 2 ) (13/2058) sculhf 2009-03-24 2009-05-16 22:04:36 by sculhf
    [Gaussian] 【求助】稀土化合物误差 (1/134) crystalzjy 2009-04-17 2009-05-16 15:41:43 by yjcmwgk
    [Gaussian] 【求助】请问2070错误是什么意思？ (7/1483) hishen 2009-05-10 2009-05-16 11:40:58 by yjcmwgk
    [Gaussian] 【求助】求助高斯模拟计算紫外漫反射方法 (1/122) sunqils 2009-05-14 2009-05-16 09:46:08 by kohn
    [Gaussian] 【求助】四甲基硅烷属于哪个点群 (6/471) 布丁3835 2009-05-13 2009-05-16 08:04:48 by ganlh
    [Gaussian] 【求助】计算带电荷分子    ( 1 2 3 ) (23/463) erylingjet 2009-05-14 2009-05-15 22:08:35 by neweroica
    [Gaussian] 【讨论】molden中的link问题！ (2/199) 虚谦 2009-03-12 2009-05-15 20:29:41 by houwenjie
    [Gaussian] 【求助】IRC问题 (2/191) handongxue1011 2009-03-21 2009-05-15 19:14:37 by houwenjie
    [NBO/AIM] 【求助】关于NBO分析的疑惑 2 (2/296) shuikuliu 2009-05-15 2009-05-15 19:07:51 by shuikuliu
    [求助]关于石墨烯（graphene）的层间距 (1/645) lfjlost 2008-05-22 2009-05-15 18:16:02 by liuzhiting7027
    [其他] 【求助】【求助】纳米晶体中，晶粒大小与晶界比例之间的关系 (0/121) benbei626825 2009-05-15 2009-05-15 13:36:36 by benbei626825
    [Gaussian] 【求助】金属离子与电解液反应的计算方法 1 (3/292) neutron6809 2009-05-14 2009-05-15 10:49:47 by S07111072
    [Gaussian] 【求助】急!请教个问题关于自旋密度 6 (0/136) 皓儿165 2009-05-15 2009-05-15 09:58:14 by 皓儿165
    [Gaussian] 解决【求助】我的IRC怎么了?请大家帮帮忙吧! (0/189) handongxue1011 2009-05-15 2009-05-15 09:02:15 by handongxue1011
    [其他] 【求助】空间位阻与范德华作用 (9/883) jmlovebaby 2009-05-14 2009-05-15 00:04:27 by neweroica
    [Gaussian] 高斯计算ESR的输出文件怎么分析 (1/153) xiguatailan 2008-06-04 2009-05-14 21:40:54 by kirby617272
    [Gaussian] 【讨论】计算反应路径HF方法和DFT方法比较。    ( 1 2 ) (13/1560) majun04 2009-05-13 2009-05-14 17:03:31 by majun04
    【求助】求AOMix软件 (3/459) huangry2006 2008-11-15 2009-05-14 14:56:23 by huangry2006
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