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    [热点] Applied Homogeneous Catalysis: A Tool for Sustainable Chemistry - 2nd Edition asymmsyn 2026-01-15 刚刚
    [其他] 【求助】在MS的一个模型中添加氢原子弹出了对话框，这会对计算有啥影响？ (评阅+2) (0/98) TYHB 2009-01-08 2009-01-08 09:36:31 by TYHB
    [Gaussian] 【求助】关于PCM溶剂化评价的单点计算，改变基组好吗？ (1/164) spkeey 2009-01-07 2009-01-08 08:28:27 by S07111072
    [Gaussian] 【求助】高斯计算出ECD数据如何转为谱图 (2/618) tengqf 2008-12-31 2009-01-07 20:34:56 by jghe
    [Gaussian] 【求助】急！请教个在溶剂中优化的问题! (1/137) dlstella 2009-01-02 2009-01-07 15:09:08 by zhangji3013
    [Gaussian] ［求助］做有机金属反应的溶剂化应该用哪个Model (2/151) handongxue1011 2009-01-06 2009-01-07 15:05:07 by minmin_0082003
    [其他] 【求助】臭氧点群 (评阅+3) (1/131) sunlong650 2009-01-06 2009-01-07 00:58:52 by beefly
    [Gaussian] 【求助】新手请教如何在SGI IRIX上提交任务 (6/345) lxyyyj 2009-01-06 2009-01-06 22:05:33 by lxyyyj
    [版务] [关贴]计算诚聘区长 (5/115) csfn 2009-01-05 2009-01-06 11:53:55 by csfn
    [其他] 如何计算分子静电势能 2 (评阅-2) (7/1278) mengxianggao 2008-11-06 2009-01-06 11:25:29 by yyx19840628
    [Gaussian] 【求助】 溶剂效应计算出错l502 溶质体积大于溶剂产生的空穴 10 (0/171) llm8121 2009-01-06 2009-01-06 10:25:10 by llm8121
    [Gaussian] 【求助】HOMO和LUMO里绿色还有红色的电子云有区别吗？ (3/911) freshgirl 2008-12-30 2009-01-06 10:23:59 by xifengjin
    [其他] 【求助】计算聚合反应活化能 6 (2/140) kzx_33 2009-01-02 2009-01-05 20:30:51 by kzx_33
    [其他] 【求助】一个计算步骤！ 5 (2/131) alexander8568 2009-01-02 2009-01-05 16:05:31 by alexander8568
    [其他] 【求助】多电子原子的2s22p4 ，4s13d4 ，4s13d7电子组态的基态光谱项 (1/137) houbingd 2009-01-05 2009-01-05 08:41:08 by yyx19840628
    [其他] 【求助】如何分析Basis Set 4 (1/155) freshgirl 2009-01-03 2009-01-04 21:14:04 by erylingjet
    [其他] 判断成键 (评阅-2) (2/151) yinwei_li 2009-01-04 2009-01-04 20:48:14 by jghe
    [其他] 【求助】用什么软件可以模拟某种化合物是否存在 (3/305) duolaameng453 2009-01-04 2009-01-04 20:46:59 by jghe
    [Gaussian] 【求助】高斯新手入门 (2/309) zyr3365754 2009-01-04 2009-01-04 18:53:45 by zyr3365754
    [Gaussian] 【求助】氯原子需要考虑什么？ (3/290) c_d_123 2009-01-02 2009-01-04 15:06:25 by minmin_0082003
    [Gaussian] 【求助】开壳层与闭壳层优化 (5/613) 虚谦 2008-10-22 2009-01-04 13:01:20 by ryuusonn
    [Gaussian] 【求助】Cs群组有A'和A''两种简振模式是什么意思 3 (2/217) freshgirl 2009-01-02 2009-01-04 11:57:49 by mountainboy
    [Gaussian] 【求助】哪种输入坐标方法对？ (3/191) c_d_123 2009-01-02 2009-01-04 09:44:52 by c_d_123
    [Gaussian] 【求助】如何计算键能？ (3/545) freshgirl 2009-01-03 2009-01-04 07:33:34 by wuhanhgf2002
    [其他] 最佳单机配置及可能价格 (0/101) 铜铜 2009-01-03 2009-01-03 22:00:51 by 铜铜
    [Gaussian] 【求助】scan (1/174) yangheng8052 2009-01-03 2009-01-03 20:20:50 by jghe
    [Gaussian] 【分享】高斯对不收敛问题的对策 (评阅+2) (4/3121) yyx19840628 2008-12-01 2009-01-03 11:37:12 by quantumor
    [Gaussian] 【求助】请教O-H..O和N-H...O键能的大小 1 (5/624) 小~可 2008-12-26 2009-01-03 11:13:25 by hbzjdd
    [Gaussian] 【求助】求gaussview4.0    ( 1 2 ) (14/1160) wuhanhgf2002 2008-04-18 2009-01-03 10:34:43 by snoopyzhao
    [HyperCh ] 求助！哪位帮忙测个谱图啊 万分感谢~ (2/198) 乱七八糟猪 2008-12-03 2009-01-02 23:06:28 by inthesun
    [Gaussian] 【求助】Gaussian03还需要测试SCF的稳定性吗？即stable关键字是否还必须 (评阅+1) (3/272) freshgirl 2008-12-31 2009-01-02 19:17:33 by erylingjet
    [其他] 【求助】Amber10安装问题 4 (评阅+1) (4/507) membranewm 2009-01-01 2009-01-02 17:30:36 by wuhanhgf2002
    [Gaussian] 【求助】轨道分析(Orbital Picture/Character/Nature) (4/767) nwwolfchj 2008-11-30 2009-01-02 09:41:21 by xuhu_11
    [Gaussian] 【求助】过渡态搜索 opt=qst2 (4/353) ryuusonn 2008-12-31 2009-01-02 09:33:13 by xuhu_11
    [Gaussian] 【求助成功】量子化学问题 (1/170) wslxb 2009-01-01 2009-01-02 09:30:00 by xuhu_11
    [其他] [关贴]【元旦嘉奖】For the honor of research paper! 元旦交流活动，来着奖10金！^_^！！    ( 1 2 3 4 5 ) (评阅+8) (46/958) gwdavid 2008-12-25 2009-01-01 23:22:51 by xmcwy
    [Gaussian] 【求助】问一个SWizard画紫外模拟图时的问题 (3/427) njuctchem 2008-11-23 2009-01-01 12:53:51 by yuan888
    【求助】怎样在hyperchem里面创建（画出）配位化合物？ 1 (1/141) swpuce 2008-11-03 2009-01-01 12:08:00 by dota
    [Gaussian] 【求助】对过渡态进行IRC计算，文件20M了，才得出四个点 (5/651) Jldbaobei 2008-11-17 2009-01-01 09:05:34 by xiaowandouer
    [Gaussian] 【求助】Gaussian计算的三维势能面用什么显示比较好？ (3/679) gongxd325 2008-11-25 2008-12-31 23:57:14 by hbinjm
    [其他] 【求助】CP43吸收光谱的模拟 (0/73) fenxiangwxh 2008-12-31 2008-12-31 23:10:19 by fenxiangwxh
    [Gaussian] 【求助】如何利用高斯软件来得到单个分子中各原子的fukui值？ 9 (6/449) riodiego 2008-12-29 2008-12-31 21:30:48 by erylingjet
    【求助】在Dmol中画团簇的DOS图 (评阅+1) (1/169) yding99 2008-10-20 2008-12-31 20:47:57 by erylingjet
    [Gaussian] 【求助】请问大家一个AlPm 二聚体 # B3LYP/genecp opt(tight) freq scf(tight)问题 (4/415) zhaideming 2008-11-25 2008-12-31 15:36:22 by liutao_jlu822
    [Gaussian] 【求助】请教关于TD计算发射光谱的问题 (4/450) acnes 2008-11-23 2008-12-31 15:35:48 by beefly
    [Gaussian] 【求助】哪些反应类型没有过渡态 (2/220) 282060290 2008-11-25 2008-12-31 15:35:35 by dolphin618
    [Gaussian] 【求助】急急,gaussain优化和频率计算是出错 (4/570) xianyuan 2008-11-24 2008-12-31 15:35:26 by xianyuan
    [Gaussian] 【求助】请问各位高手ONIOM计算总是死掉是为么啊？ (6/856) xiaowaiwai 2008-10-26 2008-12-31 15:35:18 by spkeey
    [Gaussian] 【求助】gaussian中的pbe0泛函的输入 (5/1302) quantum999 2008-11-26 2008-12-31 15:35:09 by recoli
    [其他] 【求助】请问用什么软件可以画原子轨道轮廓图 (0/1879) 学员7qkO20 2008-11-25 2008-12-31 15:34:54 by zzw1987
    【求助】如何修改配体的pdb文件呢？ (1/393) lifei_dut 2008-10-28 2008-12-31 15:34:48 by foradun
    [Gaussian] 【求助】急急急投哪个杂志啊？ (3/419) dongyuhui 2008-11-28 2008-12-31 15:33:09 by lixiaona158
    [Gaussian] 【求助】求gaussian下载 (6/931) wagofo 2008-11-14 2008-12-31 15:31:52 by yyx19840628
    [NBO/AIM] 【求助】NBO错误~ (2/354) xifengjin 2008-11-27 2008-12-31 15:31:29 by 张文艳
    [量化图形 ] 【求助】没有GaussianView，什么命令可以在计算中固定原子坐标 (2/193) freshgirl 2008-12-01 2008-12-31 15:31:20 by freshgirl
    [Gaussian] 【求助】谁有算homo and lumo的方法    ( 1 2 ) (13/1119) tritiger 2008-11-26 2008-12-31 15:31:11 by xjuwshi
    [Gaussian] 【求助】单点能计算出错 (6/592) flyinsky878 2008-12-01 2008-12-31 15:30:26 by yyx19840628
    [Gaussian] 【求助】在 Gaussian 如何计算UV-吸收光谱和激发光谱 (评阅+1) (2/488) lb1586551 2008-12-01 2008-12-31 15:29:44 by yyy291
    [Gaussian] 【求助】MC-SCF方法是什么意思啊 (3/571) 小不点点 2008-12-02 2008-12-31 15:28:08 by 小不点点
    [Gaussian] 【求助】 如何把.fchk文件转化成.chk 文件 (2/231) lixiaona158 2008-12-11 2008-12-31 15:16:35 by lixiaona158
    [Gaussian] 【求助】求Si(111)表面7x7重构的坐标 2 (评阅+1) (0/98) pengdou 2008-12-24 2008-12-31 15:10:31 by pengdou
    [Gaussian] 【求助】如何用高斯计算表面活性剂分子的链长以及头基分子截面积 (1/326) peace1983 2008-07-25 2008-12-31 15:09:00 by whss
    [Gaussian] 【求助】键相互作用参数的拟合方法 (2/177) loser2007 2008-12-25 2008-12-31 15:07:10 by suny2005
    [Gaussian] 【求助】用Gaussian03的PBC计算的方法 (1/291) zhanghao765 2008-12-26 2008-12-31 15:04:59 by erylingjet
    [Gaussian] 【求助】gaussian 计算求助 (评阅+1) (1/193) njuxyh 2008-12-26 2008-12-31 15:04:05 by niliu
    [其他] 【求助】tinker软件中轨迹文件问题 (0/102) suny2005 2008-12-27 2008-12-31 15:03:52 by suny2005
    [Gaussian] 【求助】Guass 输出指定的键的力常数 2 (2/305) spkeey 2008-12-22 2008-12-31 15:02:16 by suny2005
    [其他] 【讨论】送祝福啦！花了不少时间做的，捧个场！ (评阅+3) (2/118) yyx19840628 2008-12-24 2008-12-31 12:08:17 by quantumor
    [Gaussian] ［求助］弱弱地问一下，MO怎么这么多 (4/249) tritiger 2008-12-25 2008-12-31 09:35:41 by tritiger
    [Gaussian] 【求助】有键与无键在guassian中体现出什么区别？    ( 1 2 ) (10/758) hxy366 2008-12-27 2008-12-31 08:37:45 by xuhu_11
    [Gaussian] 【求助】 能不能给不同的原子制定不同的基 (2/103) njuxyh 2008-12-30 2008-12-31 08:13:12 by xuhu_11
    [Gaussian] g03的Huckel法不能优化？ (1/86) xmc212 2008-12-30 2008-12-30 21:21:12 by freshgirl
    [Gaussian] 【求助】含有Mn原子体系不收敛！    ( 1 2 ) (10/459) 虚谦 2008-12-22 2008-12-30 20:17:33 by nanasj
    [Gaussian] 【求助】怎么把多余的虚频消除？ (4/342) minmin_0082003 2008-12-29 2008-12-30 18:30:03 by yuan888
    [Gaussian] 求助：请教高斯计算中的一个问题 (1/107) yuguotianqing 2008-12-30 2008-12-30 15:42:17 by minmin_0082003
    [量化图形 ] 【求助】如何改成球棍图？ (评阅+1) (9/568) c_d_123 2008-12-29 2008-12-30 12:17:43 by c_d_123
    [其他] 【求助】Journal of molecular structure:(theochem)文档格式 (4/327) erylingjet 2008-12-29 2008-12-29 21:19:52 by niliu
    [Gaussian] 【求助】用高斯计算磁化率 (评阅+1) (2/458) lcl211 2008-12-29 2008-12-29 16:36:39 by yyx19840628
    [Gaussian] 【求助】分子芳香性参数HOMA和相应取代基常数拟合系数问题 (评阅+1) (1/121) ABC386 2008-12-26 2008-12-29 16:09:10 by erylingjet
    [Gaussian] 【求助】恳求能否模拟出儿茶素在水相乙酸乙酯的微观模型 (2/106) gjlcanfly 2008-12-28 2008-12-29 16:07:44 by erylingjet
    [Gaussian] 【求助】分析一下这个简单水分子运算结果 3 (3/373) freshgirl 2008-12-28 2008-12-29 14:58:00 by erylingjet
    [量化图形 ] 【求助】如何修改GaussView默认的任务参数    ( 1 2 ) (10/589) freshgirl 2008-12-28 2008-12-29 14:53:26 by erylingjet
    [Gaussian] 【求助】在高斯里怎样固定一组原子(不是固定坐标) (评阅+1) (8/953) vallen 2008-12-16 2008-12-29 11:44:13 by lianghust
    [Gaussian] 【求助】B3LYP 优化金属 Fe的最优结构应该注意哪些 (3/346) xiazibox 2008-12-25 2008-12-29 09:37:36 by yuan888
    [Gaussian] [求助]大家看看是不是我的IRC没有走到尽头 急急急！！！ 8 (4/448) flyinsky878 2008-11-09 2008-12-28 20:26:15 by 0312103899
    [Gaussian] 【求助】用什么方法计算Vacancy Formation Energy (3/297) freshgirl 2008-12-25 2008-12-28 17:08:40 by hakuna
    [Gaussian] 【求助】反应路径的计算，现在有的步骤找不到过渡态，恳请帮助！ 6 (5/560) majun04 2008-11-20 2008-12-28 08:01:08 by dolphin618
    [Gaussian] 【求助】此类文章该投到哪个杂志？ (评阅+1) (5/418) chiraler 2008-12-26 2008-12-27 18:02:17 by chiraler
    [Gaussian] 【求助】关于如何选择基组 (2/257) nxf_2008 2008-11-25 2008-12-27 09:38:56 by hairan
    [Gaussian] 【讨论】New Gaussian Sales Agent for China (4/454) 狼外婆 2008-12-24 2008-12-27 09:26:09 by hairan
    [Gaussian] 【求助】freqchk工具在windows下如何用一条指令得出结果？ (3/410) hbinjm 2008-11-07 2008-12-27 02:01:49 by hbinjm
    【求助】关于Gaussian计算 (1/184) coolrainbow 2008-12-25 2008-12-26 22:25:00 by zc66
    [Gaussian] 【求助】l913.exe出错，怀疑硬盘不够 (6/1270) hairan 2008-12-26 2008-12-26 22:01:18 by hairan
    [其他] 【求助】请教分子动力学模拟软件 (4/869) 天下为公5592 2008-12-25 2008-12-26 21:38:33 by 天下为公5592
    [Gaussian] 【求助】估计计算所需内存 2 (评阅+2) (6/502) yuan888 2008-12-25 2008-12-26 21:13:10 by spkeey
    [Gaussian] 【求助】请教个高斯计算的问题 (评阅+1) (4/394) 皓儿165 2008-12-26 2008-12-26 16:35:48 by 皓儿165
    [Gaussian] 【求助】HOMO能量负值等于垂直电离势吗？ (4/629) ABC386 2008-12-25 2008-12-26 10:51:08 by ABC386
    [Gaussian] 【求助】 swizard问题 (2/176) tiancj 2008-12-09 2008-12-25 20:55:55 by zxzj05
    [Gaussian] 【求助】ONIOM模型中的能量计算    ( 1 2 ) 7 (评阅+1) (11/662) bents 2008-12-18 2008-12-25 19:34:02 by bents
    [Gaussian] Gaussian03完成后如何画分子能级图和对其本质做归属？ (9/1120) nwwolfchj 2008-10-31 2008-12-25 18:44:34 by erylingjet
    [Gaussian] 【求助】继续求助polar问题(已解决） 2 (1/154) yuan888 2008-12-25 2008-12-25 18:39:32 by erylingjet
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