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[热点] 酰胺脱乙酰基 chibby 2026-02-06 刚刚
[Gaussian] [已完结]请教各位：如何快速有效地找到链状化合物的稳定构象？ (1/378) xiaowandouer 2014-07-03 2014-07-04 00:08:22 by agent99
[Gaussian] [已完结]用OPT和Freq优化，要继续算核磁怎样写输入文件？ (7/1405) 戴世杰 2014-07-02 2014-07-03 11:47:08 by 枪下游魂
[Gaussian] TDDFT计算紫外吸收 (6/1708) 流水-涓涓 2014-06-27 2014-07-03 11:34:37 by ZJboy
[Gaussian] [已完结]关于用Gaussview 可视化2s轨道的问题 (2/718) aioroslove 2014-07-03 2014-07-03 10:51:33 by aioroslove
[Gaussian] [已完结]单点不收敛 (1/764) chemmtf 2014-07-03 2014-07-03 10:38:09 by 枪下游魂
[Gaussian] 【求助】构型优化时，There are no atoms in GConA是什么问题 (4/1499) ytwen 2010-11-23 2014-07-03 09:27:06 by syq.0522
[Gaussian] f电子真是要命啊，各种方法和基组算出来结果都不一样 (9/876) 绍敏郡主 2013-12-24 2014-07-03 07:24:33 by 绍敏郡主
[Gaussian] [已完结]如何采用高斯计算反应电位 (0/872) appletree 2014-07-02 2014-07-02 13:47:05 by appletree
[Gaussian] [已完结]怎么用GAUSS09计算Franck-condon因子    ( 1 2 ) (10/1667) handsome_yj 2011-09-07 2014-07-02 12:49:39 by zhangyujin
[Gaussian] [已完结]用TdDFT算激发态的前线轨道，单线态还是三线态？ (8/2382) 戴世杰 2014-07-01 2014-07-02 12:37:53 by ZJboy
[Gaussian] [已完结]求助，L502错误，这是哪里出了问题，该怎么解决呢？帮忙看看。非常感谢    ( 1 2 ) (12/1626) 1014104472 2014-07-01 2014-07-02 11:20:40 by 1014104472
[Gaussian] TDDFT cam-b3lyp计算荧光 (7/2677) jessesunlu 2014-06-30 2014-07-02 11:14:17 by lihb734
[Gaussian] [已完结]磷光材料三线态时的MLCT%的计算方法及计算公式？ (0/280) tangjia16888 2014-07-02 2014-07-02 09:56:10 by tangjia16888
[Gaussian] [已完结][关贴]QPErr --- An ambiguous keyword was detected. (2/2809) anmin0127 2014-07-01 2014-07-01 16:38:00 by anmin0127
[Gaussian] 请问高斯的输出文件里出现这句话是什么意思 (1/647) 绍敏郡主 2014-06-30 2014-07-01 08:08:48 by 枪下游魂
[Gaussian] [已完结]H2O的最高占据轨道是第几个轨道？ (2/781) 陈克柔同学 2014-06-29 2014-06-30 11:33:35 by 卡开发发
[Gaussian] [已完结]温度升高反应能垒升高 (0/610) ryxiao 2014-06-30 2014-06-30 04:24:29 by ryxiao
[Gaussian] [已完结]计算出错 (6/883) liuwenfang 2014-06-27 2014-06-29 09:42:56 by liuwenfang
[Gaussian] [已完结]Gaussian09不能运行，报错： cannot exceute binary file (1/758) cug_zhang 2014-06-28 2014-06-28 19:28:01 by fish.yfyh
[Gaussian] [已完结]这是高斯09计算圆锥交叉点的算例，求解关键字    ( 1 2 ) (11/2722) dkstatsra 2014-06-26 2014-06-28 15:25:22 by haoguoyu
[Gaussian] [已完结]Gaussian09 液相中做优化对应的标准态是什么呢？ (0/417) fzliyang 2014-06-27 2014-06-27 19:52:44 by fzliyang
[Gaussian] 结合能的计算 (0/1959) yangyan19890 2014-06-27 2014-06-27 15:08:30 by yangyan19890
[Gaussian] [已完结]氯化汞存在的形式 (0/472) ytl695140552 2014-06-27 2014-06-27 14:57:29 by ytl695140552
[Gaussian] [已完结]为什么一计算就会出现系统找不到指定文件呢？求高斯大神解答啊.... (5/2036) xyz7819227 2012-05-23 2014-06-27 13:02:11 by liuwenfang
[Gaussian] [已完结]求助CCSD(T)问题    ( 1 2 ) (11/1368) 雾溪之魅 2014-06-25 2014-06-27 09:28:04 by 雾溪之魅
[Gaussian] [已完结]kinetic isotope effect ！ (0/845) haoguoyu 2014-06-27 2014-06-27 09:03:10 by haoguoyu
[Gaussian] [已完结]一道简单的计算化学概念题。STO-3G使用的基函数是什么？ (3/1715) 陈克柔同学 2014-06-25 2014-06-27 08:16:55 by 枪下游魂
[Gaussian] [已完结]获得一个化合物的不同晶型，如何计算的晶体能量之间的差别 (2/1035) xiaochong98 2014-06-26 2014-06-27 06:47:55 by xiaochong98
[Gaussian] 【求助】gaussian能用来计算kinetic isotope effect吗？ (2/342) raptor8156 2010-04-24 2014-06-27 06:07:58 by haoguoyu
[Gaussian] [已完结]gaussian 09 计算 kinetic isotope effects (1/444) jackwangee 2014-04-16 2014-06-27 06:06:55 by haoguoyu
[Gaussian] [已完结]关于Gaussian中标准状态转化的问题 (1/708) fzliyang 2014-06-24 2014-06-27 03:44:10 by fzliyang
[Gaussian] [已完结][关贴]类如环己烷上的C-C键的解离能（BDE）计算的问题 (0/713) b071130103 2014-06-27 2014-06-27 01:04:10 by b071130103
[Gaussian] [已完结][关贴]如何在oniom中正确读取chk？读取之后所有原子都变成了高层 (0/285) notany 2014-06-26 2014-06-26 12:57:27 by notany
[Gaussian] [已完结]G2方法的输入如何写    ( 1 2 ) (16/1863) 156128305 2014-06-12 2014-06-26 09:21:23 by 156128305
[Gaussian] 找过渡态的感受。 (12/2040) xiemeng101 2014-06-24 2014-06-25 14:42:16 by fzliyang
[Gaussian] [已完结]计算出来的作用能为正值是正常现象吗？ (0/225) 466962684 2014-06-25 2014-06-25 10:20:50 by 466962684
[Gaussian] 【求助】问一个radiative lifetimes的计算 (10/1163) faqianliu 2011-01-07 2014-06-25 08:19:59 by yvette_217
[Gaussian] [已完结]求助用高斯计算harmonic vibrational frequencies (7/958) GAOYINGH 2014-06-24 2014-06-25 08:02:03 by GAOYINGH
[Gaussian] [已完结]同一个输入文件，用windows版的高斯和linux版的高斯分别计算，怎么计算结果不一致？    ( 1 2 ) (12/2151) szjfsjw 2013-06-21 2014-06-25 05:20:32 by szjfsjw
[Gaussian] [已完结]高斯优化过渡态虚频大小 (6/2573) 小罗008 2014-05-09 2014-06-24 20:39:35 by xiemeng101
[Gaussian] [已完结]Error termination request processed by link 9999. (2/788) appletree 2014-06-24 2014-06-24 20:30:31 by appletree
[Gaussian] [已完结]如何在高斯就算中画出各个激发态的紫外吸收图    ( 1 2 ) (14/2109) lxss 2014-06-22 2014-06-24 19:45:04 by lxss
[Gaussian] [已完结]优化时出错，给出这样的结果，请大神指导 (2/1159) wangkxys 2014-06-23 2014-06-24 07:58:07 by 枪下游魂
[Gaussian] [已完结][关贴]关于计算改变核间距时两原子分子HOMO (1/801) feynman1965 2014-06-22 2014-06-23 11:36:20 by 雪狼乖乖
[Gaussian] [已完结][关贴]高斯使用出现的几个小问题，望大家帮忙指点下~~~~~~~~~~~~ (0/471) 262413748 2014-06-23 2014-06-23 11:09:13 by 262413748
[Gaussian] [已完结]GaussView中point group的问题 (1/1226) xllifan 2014-06-22 2014-06-23 08:18:39 by 枪下游魂
[Gaussian] [已完结]自旋轨道耦合！ (2/1288) haoguoyu 2014-06-22 2014-06-23 08:16:12 by haoguoyu
[Gaussian] [已完结]大家帮忙看一下这个错误，怎么解决呢？感谢 (4/811) 1014104472 2014-06-22 2014-06-23 08:11:54 by 枪下游魂
[Gaussian] [已完结]审稿意见 (3/699) chemmtf 2014-06-21 2014-06-22 16:48:37 by xiongb123456
[Gaussian] [已完结][关贴]酸性溶液中，硝基-NO2质子化后如何去质子化？ (0/1787) hongsemenghuan 2014-06-22 2014-06-22 09:17:28 by hongsemenghuan
[Gaussian] 【求助】两个交叉点所对应的能量最低交叉点（MECP） (3/1614) wcszbd2008 2010-09-25 2014-06-22 06:46:43 by CKX
[Gaussian] [已完结]jpc修改稿审稿意见 (1/539) chemmtf 2014-06-21 2014-06-21 20:23:10 by 绍敏郡主
[Gaussian] [已完结]求助势能面交叉所得到的MECP点 (1/661) zhangxiting 2013-04-28 2014-06-21 13:59:33 by haoguoyu
[Gaussian] [已完结]模型中有不同基组计算中怎么表示 (8/1775) 能源人 2014-06-17 2014-06-20 20:05:15 by dai_shen844
[Gaussian] [已完结]如果scan的时候断电了，怎么用geom=check guess=read？ (5/1095) tahaomei 2014-06-20 2014-06-20 11:53:20 by 枪下游魂
[Gaussian] 请问高斯ONIOM下如何用DFT-D色散校正？ (2/4436) yangxinyeah 2014-06-17 2014-06-20 09:56:45 by yangxinyeah
[Gaussian] [已完结]QM/MM优化问题 (0/1410) wzzk 2014-06-19 2014-06-19 17:13:57 by wzzk
[Gaussian] [已完结]现在转格式用什么软件？ (4/927) qchem 2014-06-06 2014-06-19 15:01:25 by iamthinking
[Gaussian] [已完结]Gaussian计算的苯紫外光谱和教材上的差别太大，求助    ( 1 2 ) (10/2800) kavey 2013-07-05 2014-06-19 12:10:55 by ljc050512
[Gaussian] [已完结]计算中想把溶剂考虑在内，选择什么模型呢？ (1/1008) ljc050512 2014-06-19 2014-06-19 11:21:51 by 枪下游魂
[Gaussian] [已完结]H离子怎么优化得到能量？ (8/2071) hongsemenghuan 2014-04-10 2014-06-19 03:50:24 by hongsemenghuan
[Gaussian] [已完结]谁有Spartan 08（做构象搜索的）的激活号？或者能很好运行的版本也行！ (2/1199) xwnail2003 2013-12-19 2014-06-18 13:11:47 by qdykswang
[Gaussian] [已完结]求助高斯计算后如何确定构象的blotzman 分布？ (3/726) xwnail2003 2014-03-04 2014-06-18 13:10:31 by qdykswang
[Gaussian] [已完结]各位大侠，这是哪个软件HONDO99 (1/382) 750203861 2014-06-17 2014-06-17 23:52:23 by beefly
[Gaussian] 请问怎么用gaussview在苯环中建一个x原子？ (2/1257) tahaomei 2013-02-14 2014-06-17 15:26:37 by tahaomei
[Gaussian] 寻求量子化学计算合作 (10/899) publicxuquan 2014-06-17 2014-06-17 11:54:11 by 843172290
[Gaussian] 量子化学好学么？ (0/535) Plantmannr 2014-06-17 2014-06-17 11:23:57 by Plantmannr
[Gaussian] [已完结]求教~~优化后结果不对，望大家指出问题所在 (4/716) 262413748 2014-06-16 2014-06-17 08:39:41 by wangsihang
[Gaussian] [已完结]gaussivew虚频振动捕捉 (3/525) zhanghai_87 2013-08-27 2014-06-17 06:41:46 by zhanghai_87
[Gaussian] [已完结]高斯过渡态的寻找 (4/2096) 兰友世 2014-04-12 2014-06-17 05:22:17 by skysky112211
[Gaussian] [专家] 用Gabedit旧版本显示fchk文件的轨道有BUG (5/960) beefly 2013-10-28 2014-06-16 20:21:24 by 我的小名
[Gaussian] 高斯09W这样的电脑配置 可以不？ (5/2172) Maggie.zhou 2014-06-15 2014-06-16 20:05:41 by fzliyang
[Gaussian] [已完结]请教下bsse矫正的Ar原子之间作用能计算？ (8/1030) tahaomei 2014-06-13 2014-06-16 17:53:19 by tahaomei
[Gaussian] [已完结]bsse计算中，x原子要不要加上fragment一项？ (5/701) tahaomei 2014-06-15 2014-06-16 17:52:15 by tahaomei
[Gaussian] 【求助】请问高斯计算中所加极化函数的指数值在哪可查到？？？ (4/1409) piaoxue001 2010-07-22 2014-06-16 17:17:57 by wankunming
[Gaussian] [已完结][关贴]想要用高斯计算键能不知可行否。 (2/506) 学员ySkIWW 2014-06-16 2014-06-16 15:41:15 by 小楼丁丁
[Gaussian] [已完结]Stuttgart 大核赝势 large core 在哪可以得到 (3/689) qinqs 2014-06-16 2014-06-16 15:12:48 by qinqs
[Gaussian] [已完结]希望研究团簇的高人给指点一下初始结构的问题 (8/1268) C_X_L 2014-06-10 2014-06-15 00:53:55 by 小蜗牛8728
[Gaussian] [已完结]我理论计算出了ECD，但不知道如何画分子轨道图 (6/947) xwnail2003 2014-06-11 2014-06-14 20:14:59 by xwnail2003
[Gaussian] [已完结]如何使用高斯软件计算化合物构型步骤 (6/1641) 巅峰奋斗ing 2014-06-09 2014-06-13 17:42:51 by 巅峰奋斗ing
[Gaussian] [已完结]请问高斯有学术免费版的吗？ (1/599) patent 2014-06-12 2014-06-12 20:28:41 by beefly
[Gaussian] [已完结]求助关于输入语句的问题 (6/1142) Wong_Hoywa 2014-06-11 2014-06-12 15:57:50 by Wong_Hoywa
[Gaussian] 【求助】把LANL2TZ(f)加到混合机组里面，怎么加？ (6/3009) 0502114073 2010-08-31 2014-06-12 13:51:19 by tjuZidan
[Gaussian] [已完结]非线性分子的力场参数拟合问题？ (0/510) tahaomei 2014-06-12 2014-06-12 11:20:06 by tahaomei
[Gaussian] [已完结]如何计算同分异构体在气相中的比例 (0/798) 312080310 2014-06-12 2014-06-12 11:11:46 by 312080310
[Gaussian] [已完结]MP2水平优化结构不收敛，请问怎么办？ (1/497) tahaomei 2014-06-11 2014-06-12 10:43:40 by tahaomei
[Gaussian] [已完结]高斯计算 (7/2175) 1024801757 2014-06-11 2014-06-11 12:47:25 by 卡开发发
[Gaussian] [已完结]计算一系列不同的温度,有没有可能将所有的温度放在一个文件里,算一遍即可 (9/1459) yangyan19890 2014-03-28 2014-06-11 11:51:55 by yangyan19890
[Gaussian] [已完结]如何计算非稳定点（non-stationary point）的 ZPE , ZPG 呢？ (3/565) fzliyang 2014-06-10 2014-06-10 23:49:43 by fzliyang
[Gaussian] [已完结]一个关于活化能的故事 (0/415) 750203861 2014-06-10 2014-06-10 21:08:58 by 750203861
[Gaussian] [已完结]用密度泛函理论计算DAT(1,5-二氨基四唑)的生成热? (6/1786) 何飘同学 2013-05-14 2014-06-10 18:13:20 by 750203861
[Gaussian] [已完结]求助高斯文件输入 (5/1574) pipedream08 2014-06-07 2014-06-10 15:13:10 by lxying
[Gaussian] [已完结]关于计算SCRF (5/1085) 风口路太弯 2014-06-07 2014-06-10 09:53:04 by 风口路太弯
[Gaussian] [已完结]高斯09用CCSD(t)计算单点能，出现MAX CYCLES错误不知如何增加循环圈数 (2/1346) youyno 2014-06-09 2014-06-10 08:19:17 by 枪下游魂
[Gaussian] [已完结]自旋多重度和多重态 (1/5488) 阿越 2014-06-09 2014-06-10 08:04:24 by 枪下游魂
[Gaussian] [已完结]如何从理论上分析一个分子的提供质子能力，接受质子能力大小呢？ (6/1820) chish0000 2011-08-02 2014-06-10 05:28:50 by 幸运兔
[Gaussian] [已完结]Gaussian报错原因求解    ( 1 2 ) (17/1835) 小小3161 2014-06-06 2014-06-09 21:48:20 by 卡索林
[Gaussian] 电子转移反应的 始态和终态 如何得到？ (2/511) broken1999 2014-06-05 2014-06-09 20:13:41 by broken1999
[Gaussian] [已完结]厦大的理论研究论坛哪里去了 (3/894) zxl102623 2014-06-07 2014-06-09 17:47:02 by xiaowandouer
[Gaussian] [已完结]Pd 配位计算 (1/952) zxl102623 2014-06-06 2014-06-09 09:10:39 by zxl102623
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