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[热点] 什么是人一生最重要的？ 瞬息宇宙 2026-02-27 刚刚
[Gaussian] [已完结]BSSE校正 (1/489) 李晓绒 2014-01-13 2014-01-13 19:10:35 by 枪下游魂
[Gaussian] [已完结]高斯 (9/1192) 李晓绒 2014-01-06 2014-01-13 17:23:34 by 李晓绒
[Gaussian] [已完结]单点能出错 (4/749) weilikang 2014-01-13 2014-01-13 16:55:41 by 枪下游魂
[Gaussian] 做IRC路径，这种错误提示什么意思？ (10/1736) hongsemenghuan 2014-01-10 2014-01-13 16:52:04 by fatpig8832
[Gaussian] [已完结]我算的C60碳谱不是单峰，该怎么办    ( 1 2 ) (13/2385) xiaoyang1010 2013-12-23 2014-01-12 23:38:59 by xiaoyang1010
[Gaussian] [已完结][关贴]求GaussView 5.0.9 for linux (8/3640) 黄金比例 2014-01-10 2014-01-12 19:19:39 by 独唱团
[Gaussian] [已完结]计算能垒 (5/1602) limengru 2014-01-10 2014-01-12 15:04:32 by cg陈
[Gaussian] 计算的HOMO和LUMO图与文献不同 (15/2362) yaochuang 2014-01-06 2014-01-12 10:48:16 by blueybz
[Gaussian] [已完结]vibrational frequencies 如何计算 (3/719) B612 2014-01-09 2014-01-11 14:29:50 by B612
[Gaussian] [已完结]如何判断体系中rydberg, charge transfer, valence三个激发态？ (1/318) xiaoma541 2014-01-10 2014-01-11 06:56:58 by sobereva
[Gaussian] 纯理论计算投稿的问题 (评阅+20) (21/5179) 慢三儿 2012-02-29 2014-01-10 13:41:20 by 00乐此不疲00
[Gaussian] [已完结][关贴]急求！ (3/521) 浅曳伊言 2014-01-09 2014-01-10 08:49:16 by 浅曳伊言
[Gaussian] [已完结]频率分析为何算得很慢啊？ (3/870) fzliyang 2014-01-09 2014-01-09 21:27:15 by fzliyang
[Gaussian] [已完结]关于途中的轨道成分是如何算得的呢？ (7/1546) yaochuang 2014-01-08 2014-01-09 19:42:31 by yaochuang
[Gaussian] [已完结]如何做scan？ (1/1891) dashuaigema 2014-01-09 2014-01-09 08:30:16 by 枪下游魂
[Gaussian] [已完结]怎么算溴负一价离子的GB值 (1/620) justinqq 2014-01-08 2014-01-08 21:17:21 by justinqq
[Gaussian] [已完结]优化含Cu，Ag，Au的分子用什么方法比较好 (3/693) 残剑无痕 2014-01-07 2014-01-08 19:19:49 by 残剑无痕
[Gaussian] [已完结]Rh离子的自旋多重度 (1/564) 黄金比例 2014-01-08 2014-01-08 17:58:09 by gmy1990
[Gaussian] [已完结]怎么用gaussview5.0.9打开g03算的chk文件 (9/2954) qishiyy 2012-02-26 2014-01-08 17:55:24 by 552477885
[Gaussian] [已完结]新手自学请教两个gaussian的问题，谢谢大家帮忙 (2/760) lengyuye10 2014-01-07 2014-01-08 09:03:23 by lzt870614
[Gaussian] [已完结]如何用量化方法判断一个分子的手性 (4/1079) 茯苓当归心 2014-01-07 2014-01-07 19:08:51 by sobereva
[Gaussian] [已完结]自定义溶剂的溶剂化能量计算如何输入 (3/1212) cg陈 2014-01-07 2014-01-07 17:59:49 by cg陈
[Gaussian] [已完结][关贴]【急】g09中的 NBO 3.1版本是哪一年发布的呢？ (2/464) suosuosky 2014-01-07 2014-01-07 13:13:53 by suosuosky
[Gaussian] [已完结]优化时b3lyp和mp2方法比较 (2/1260) 残剑无痕 2014-01-07 2014-01-07 10:53:37 by 残剑无痕
[Gaussian] [已完结]gussian 命令输入 (4/1382) zcy760323 2013-11-24 2014-01-06 21:45:27 by 836449366
[Gaussian] [已完结][关贴]若想相当精确的优化出过渡态键长键角，选用什么方法和基组比较合理呢？ (0/334) schalke 2014-01-06 2014-01-06 15:17:36 by schalke
[Gaussian] [已完结]PCM计算报错： Using the following non-standard input for PCM    ( 1 2 ) (12/1888) wangjb401 2014-01-04 2014-01-06 14:33:01 by wangjb401
[Gaussian] [已完结]每次计算都在这个位置自己停止计算，也不出错 (3/1950) limengru 2014-01-06 2014-01-06 09:26:33 by hairan
[Gaussian] [已完结]求gaussian98 windows的源文件 (5/1027) lorlee 2013-09-17 2014-01-05 20:21:39 by qdykswang
[Gaussian] gaussian09 keyword and manual (2/1181) fsh3175 2014-01-03 2014-01-05 17:20:50 by qchem
[Gaussian] [已完结]考虑溶剂对于结构的影响 (1/438) wennuannuan 2014-01-04 2014-01-04 18:32:27 by cg陈
[Gaussian] [已完结]零点能校正后反应势垒消失    ( 1 2 ) (12/2068) mu00mu8 2012-11-30 2014-01-04 10:57:14 by fatpig8832
[Gaussian] [已完结]运行到 L906，就一直停滞不动，保持这个状态1天了。 (6/1080) gx730 2014-01-03 2014-01-04 09:50:49 by gx730
[Gaussian] [已完结]gaussian09win版xp下突然间不能正常工作 (1/347) huilaoshu999 2014-01-03 2014-01-04 09:17:26 by huilaoshu999
[Gaussian] [已完结][关贴]请问first-order hypolarizability对NLO性质的影响 (4/555) Nocturne 2014-01-03 2014-01-04 01:38:14 by Nocturne
[Gaussian] [已完结]乙醇胺和水的分子间作用 (0/518) xiazhengce 2014-01-03 2014-01-03 22:00:45 by xiazhengce
[Gaussian] [已完结]高斯计算氧化石墨烯紫外吸收光谱 (5/2141) sundianming 2014-01-03 2014-01-03 20:39:33 by 枪下游魂
[Gaussian] 【资源】zhou介绍的G09使用说明（中文繁体） (16/1618) hakuna 2010-12-05 2014-01-03 19:29:55 by bushun2012
[Gaussian] [已完结]BSSE校正 (0/292) 李晓绒 2014-01-03 2014-01-03 17:33:54 by 李晓绒
[Gaussian] [已完结]求助：锌的三配位化合物的稳定性判断 (1/973) kong890109 2014-01-03 2014-01-03 13:52:30 by 飘逸110
[Gaussian] [已完结]具有奇数个电子的分子的ＨＯＭＯ和ＬＵＭＯ如何确定？ (8/2613) yaochuang 2014-01-02 2014-01-02 22:32:17 by 绍敏郡主
[Gaussian] 在用GaussSum-1.0.5画图出来不了光谱UVvis图 (2/483) 吴强hunter 2013-12-31 2014-01-02 22:13:03 by czyzsu
[Gaussian] [已完结]求一高斯03 win7系统的 (0/223) 马刺zero 2014-01-02 2014-01-02 21:10:18 by 马刺zero
[Gaussian] [已完结][关贴]unresolvable inconsistency between charge and multiplicity (1/1933) 太妃糖么么 2013-12-31 2014-01-02 16:46:26 by 太妃糖么么
[Gaussian] [已完结]关于显性溶剂化模型 (3/2142) superrice 2013-12-31 2014-01-02 09:34:53 by cg陈
[Gaussian] [已完结]用TDDFT计算吸收光谱时，多重度到底是1还是3呢？ (6/1955) minisun 2011-06-05 2014-01-02 05:55:14 by yjcmwgk
[Gaussian] “纯泛函+U”和“杂化泛函”的效果是类似的么 (2/1397) 绍敏郡主 2014-01-01 2014-01-01 15:54:00 by sjmr1221
[Gaussian] [已完结]g09 No pseudopotential on this center? 已查过相关文献    ( 1 2 ) (11/1887) rainyxiao 2013-10-26 2014-01-01 12:19:29 by kekexili_08
[Gaussian] [已完结]Gaussian 09 计算单点能 (1/1701) yoyo103108 2013-12-25 2014-01-01 00:09:44 by 陈闹钟
[Gaussian] 这种计算模拟的吸收光谱可以认为与实验的对上了么 (15/1386) 绍敏郡主 2013-11-23 2013-12-31 23:44:11 by 绍敏郡主
[Gaussian] [已完结]高斯模拟乙醛分子第二步 (3/567) shangwu 2013-12-30 2013-12-31 21:08:35 by 枪下游魂
[Gaussian] [已完结]gaussian中使用nprocshared 感觉有点儿怪！ (4/1004) yaochuang 2013-12-30 2013-12-31 18:21:50 by hairan
[Gaussian] [已完结]以过渡金属为基的无机催化剂 (0/272) sand1314 2013-12-31 2013-12-31 11:52:07 by sand1314
[Gaussian] [已完结]计算机化学的己稀的各种同分异构体的稳定性和反应活性 (2/554) 扭得甜瓜 2013-12-30 2013-12-31 09:21:35 by 扭得甜瓜
[Gaussian] [已完结]请各位大神帮我看一下homo和lumo图，截图给我，谢谢 (9/2584) mmraul 2013-12-27 2013-12-30 19:47:04 by mmraul
[Gaussian] 【转载】Exploring Chemistry with Electronic Structure Methods 将出第三版    ( 1 2 ) (评阅+3) (14/3276) lihb734 2010-12-09 2013-12-30 18:49:00 by qdykswang
[Gaussian] [已完结]关于高斯的基组，审稿人意见对Zn原子用triple-zeta基组 (8/2223) licaiqin 2012-02-23 2013-12-30 13:33:28 by lihb734
[Gaussian] [已完结]求助 团簇离子的能量计算 (0/1452) sunjiamu 2013-12-26 2013-12-29 08:51:48 by sunjiamu
[Gaussian] 请问关于gaussian计算时内存的占用 (0/735) 绍敏郡主 2013-12-28 2013-12-29 08:50:03 by 绍敏郡主
[Gaussian] [已完结]知道了25度下面的热力学参数，并算出了反应速率常数 (7/1516) ryxiao 2013-12-25 2013-12-28 21:39:32 by qdykswang
[Gaussian] [已完结]在计算NLMO时出现算不完的情况怎么办 (1/1120) yaowenzhi 2013-12-27 2013-12-28 08:07:29 by 枪下游魂
[Gaussian] [已完结]关于Gaussian09 D01的问题 (2/674) rainyxiao 2013-12-25 2013-12-27 21:51:00 by Jasminer
[Gaussian] 为神马这opt曲线跳跃了一下？    ( 1 2 ) (11/1141) killer287612 2013-12-24 2013-12-27 19:39:23 by 四毛@
[Gaussian] [已完结]想要用Gaussian计算ELUMO和EHOMO (3/1006) t_tzhang 2013-12-26 2013-12-27 16:08:14 by lkui486
[Gaussian] [已完结]求救!!老闆問我的gaussian問題 (8/883) pokai1894 2013-12-25 2013-12-27 13:36:20 by pokai1894
[Gaussian] 个人名义购买Gaussian (3/871) piaoma 2013-12-26 2013-12-27 00:28:01 by jackymiao
[Gaussian] [已完结]求Gaussian 09 User's and IOps References (英文） (4/603) rjj09 2013-12-26 2013-12-26 21:11:18 by rjj09
[Gaussian] [已完结][关贴]看看这个‘2070’ 如何处理 (3/609) 羊倌 2013-12-26 2013-12-26 21:01:41 by 枪下游魂
[Gaussian] 【求助】linux下安装高斯03 运行时出现的错误 已经解决 (8/1870) x7511413 2010-12-04 2013-12-26 10:53:29 by xwnail2003
[Gaussian] 如何从Gview中看能量趋势? (3/1067) hongsemenghuan 2013-12-25 2013-12-26 10:25:15 by xjyuefan
[Gaussian] [已完结]TDDFT计算激发态出错 (0/563) lutx0405 2013-12-26 2013-12-26 09:57:54 by lutx0405
[Gaussian] [已完结]高斯重复乙醛的原子光谱程序出错 (5/1335) liangyu1990 2013-12-23 2013-12-25 17:15:54 by liangyu1990
[Gaussian] 【求助】混合基组：NtrErr Called FileI0 (6/965) ytwen 2010-12-30 2013-12-25 11:38:31 by caoyangli7
[Gaussian] [已完结]量化计算遇到问题    ( 1 2 ) (11/1732) 大哏林 2013-12-23 2013-12-24 11:00:26 by 大哏林
[Gaussian] [已完结][关贴]到底是哪个S和哪个D轨道贡献的磁矩？ (5/1044) csfn 2013-01-25 2013-12-24 08:34:31 by chuanan027
[Gaussian] [已完结]NBO能分析磁矩吗，如果能怎么看啊 (2/416) maoyt77 2011-10-06 2013-12-24 07:27:34 by 科学岛
[Gaussian] [已完结]怎样用高斯算分子总磁矩 (1/1160) banjuanlian 2012-07-13 2013-12-24 07:24:48 by 科学岛
[Gaussian] [已完结]加关键词 (5/505) 768805354 2013-12-22 2013-12-23 08:59:13 by 768805354
[Gaussian] [已完结]请问Gaussian计算ELUMO和EHOMO (3/1236) t_tzhang 2013-12-16 2013-12-23 08:52:36 by marson
[Gaussian] [已完结]Gaussian计算过渡态，正常停止，但是最后收敛是3个yes,倒数第二个收敛是4个Yes？ (5/1913) hongsemenghuan 2013-12-22 2013-12-23 08:38:15 by hongsemenghuan
[Gaussian] [已完结]噻吩和[EMIM][PF6]之间存在相互作用，优化构型时该怎样调整位置啊？急求！！！ (5/962) 言小乔 2013-09-17 2013-12-22 16:50:11 by lb1586551
[Gaussian] [已完结]求助！新手高斯几何优化的问题 (4/2565) ylm1507 2013-12-21 2013-12-22 12:45:33 by marson
[Gaussian] 请问加了scf=vshift会影响能量的准确度吗 (3/880) 绍敏郡主 2013-12-20 2013-12-22 00:58:13 by 卡开发发
[Gaussian] f轨道半充满的比如Gd3+，可以把f电子放到核里面算吗 (10/1227) 绍敏郡主 2013-12-17 2013-12-21 23:38:16 by 绍敏郡主
[Gaussian] 想知道分子电离的时候电子从哪个轨道上失去，是这样算吗 (8/1601) 绍敏郡主 2013-12-18 2013-12-21 23:27:19 by wangf44
[Gaussian] 有没有附件图片里那本书的翻译版？ (0/356) traoxin 2013-12-21 2013-12-21 22:06:55 by traoxin
[Gaussian] [已完结]做过渡态的势能面问题，自旋多重度不一致怎么办？ (3/1134) haoguoyu 2013-12-20 2013-12-21 20:08:36 by tcclab
[Gaussian] [关贴]请问含稀土元素的分子优化的问题 (1/291) 绍敏郡主 2013-12-14 2013-12-21 12:40:55 by marson
[Gaussian] [已完结]计算活化能要用哪一个能量值？    ( 1 2 3 4 ) (32/5668) liuliuji 2011-11-17 2013-12-20 22:58:22 by ChemiAndy
[Gaussian] [已完结]已知单晶结构并且从cif文件看出存在大量氢键，怎么计算各个氢键的能量大小。 (1/689) il701 2013-12-20 2013-12-20 17:02:17 by fubest
[Gaussian] [已完结][关贴]求用Gausssian计算一种聚合物的红外光谱 (4/891) xuanhuaxiang 2013-12-20 2013-12-20 15:58:15 by xuanhuaxiang
[Gaussian] [已完结]NBO计算出错 (3/611) duweiyuan 2013-12-09 2013-12-20 15:47:12 by duweiyuan
[Gaussian] [已完结]氧化还原能力    ( 1 2 ) (16/2258) zhangji3013 2013-12-16 2013-12-20 10:13:10 by zhangji3013
[Gaussian] 弱弱问一下，HOMO，LUMO体现的是谁的特性？ (13/2296) hongsemenghuan 2013-12-18 2013-12-20 10:02:41 by hongsemenghuan
[Gaussian] [已完结]gaussian能量震荡的问题    ( 1 2 ) (12/4172) calebby 2013-11-24 2013-12-20 09:20:32 by 四毛@
[Gaussian] 找过渡态时为什么命令语句中有“geometry=connectivity,或nosystem”就不能执行任务？ (4/757) hongsemenghuan 2013-12-19 2013-12-20 08:17:46 by hongsemenghuan
[Gaussian] 这句话怎么翻译啊，看得头大 (2/384) 绍敏郡主 2013-12-19 2013-12-20 00:12:38 by beefly
[Gaussian] [已完结]自定义基组的续算 (1/422) kent1022 2013-12-17 2013-12-19 23:04:03 by cxyuan09
[Gaussian] [已完结]分子优化总是出错，请大家帮忙 (9/3194) chenhua_jsu 2013-12-18 2013-12-19 15:51:45 by fzliyang
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