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[热点] 调剂求收留 果然有我 2026-03-31 刚刚
[Gaussian] 电子转移反应的 始态和终态 如何得到？ (2/523) 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 (3/910) zxl102623 2014-06-07 2014-06-09 17:47:02 by xiaowandouer
[Gaussian] [已完结]Pd 配位计算 (1/966) zxl102623 2014-06-06 2014-06-09 09:10:39 by zxl102623
[Gaussian] [已完结]rb3lyp/6-311++g(2d,2p)的频率校正因子是多少？谢谢 (1/721) quser 2014-06-08 2014-06-08 19:57:13 by tianlangxingaa
[Gaussian] [已完结]【求助】 unrestricted和restricted-open B3LYP 的区别 (1/2260) kaluoyi2008 2014-06-07 2014-06-08 13:18:16 by jiangning198511
[Gaussian] 用gaussian计算得到的数据，可不可以得到解吸温度 (0/237) traoxin 2014-06-07 2014-06-07 22:15:13 by traoxin
[Gaussian] [已完结]IRC计算问题 (0/603) renfude 2014-06-07 2014-06-07 14:33:59 by renfude
[Gaussian] [已完结]小修文章评审意见求助！ (1/568) 新世纪 2014-06-06 2014-06-07 13:22:29 by sobereva
[Gaussian] [已完结]IRC计算问题 (0/399) renfude 2014-06-07 2014-06-07 09:59:19 by renfude
[Gaussian] [已完结]高斯计算中的键断裂能问题 (5/2945) 小小3161 2014-06-03 2014-06-06 20:55:44 by 小小3161
[Gaussian] [已完结]准分子离子可以计算其键断裂能么？ (0/321) 小小3161 2014-06-06 2014-06-06 20:27:43 by 小小3161
[Gaussian] 荧光发射波长的计算 (0/933) lzhhz 2014-06-06 2014-06-06 14:48:10 by lzhhz
[Gaussian] [已完结]Gaussian 09 计算nbo出错 (2/2432) majun04 2014-06-04 2014-06-06 10:25:36 by oyezzy
[Gaussian] 三种初始结构得到三种不同的优化结构    ( 1 2 ) (11/1625) lzhhz 2014-06-01 2014-06-06 06:37:10 by qdykswang
[Gaussian] [已完结]HOMO LUMO 轨道分析。。。。 (2/1140) 那拉长的影子 2014-05-27 2014-06-06 00:04:56 by gyfagt
[Gaussian] [已完结]怎么计算分子的诱导偶极矩？ (0/489) jiephoebe 2014-06-05 2014-06-05 20:51:12 by jiephoebe
[Gaussian] [已完结]用Gaussian做两个CH4分子间的势能面扫描，但结果不是传说中的12－6函数的图形。 (8/2705) hornet888 2014-06-03 2014-06-05 20:37:18 by zhou2009
[Gaussian] 求各研友指点 (0/229) renzhiyong 2014-06-05 2014-06-05 17:22:20 by renzhiyong
[Gaussian] [已完结]求大神帮忙，高斯09 “open-new-file”错误 (6/2564) tuxiong_1986 2014-06-03 2014-06-05 17:17:57 by liuhaixx
[Gaussian] [已完结][关贴]用gs09计算有机分子的NBO时出错 (2/740) yex102350419 2014-04-22 2014-06-05 15:05:02 by yex102350419
[Gaussian] [已完结]双分子反应速率常数计算 (0/2112) tengxin7588 2014-06-05 2014-06-05 14:59:22 by tengxin7588
[Gaussian] [已完结]如何用高斯里的TDDFT方法得到单态和三态的波函数？ (1/859) luckyzly 2014-06-05 2014-06-05 14:26:38 by sobereva
[Gaussian] [已完结]怎样选择计算节点 (1/748) cczjkd 2014-05-27 2014-06-04 15:26:02 by yypcnbe
[Gaussian] [已完结]频率计算不收敛啊！怎么办？ (4/1765) 小小3161 2014-04-16 2014-06-04 08:52:45 by 小小3161
[Gaussian] [已完结][关贴]Multiwfn和gaussSum求态密度的曲线不同 (2/896) zxy964777869 2014-06-03 2014-06-03 17:35:45 by zxy964777869
[Gaussian] [已完结]高斯中双变量扫描过渡态 (3/1419) huilovezhe 2014-06-01 2014-06-03 17:21:26 by ggdh
[Gaussian] [已完结]麻烦大家了 (0/283) bobo335019 2014-06-03 2014-06-03 15:39:24 by bobo335019
[Gaussian] [已完结]怎么分析成键轨道对稳定性的贡献？ (2/521) bobo335019 2014-06-01 2014-06-03 14:38:49 by bobo335019
[Gaussian] [已完结]高斯优化KBi(MoO4)2结构，12天后，给出的结果文件和以前不同，到底是怎么回事？ (3/675) jianminna 2014-06-01 2014-06-02 01:20:16 by beefly
[Gaussian] [已完结]急！！请问高斯程序中采用AMBER和UFF力场计算的关键词是什么？ (3/1344) happyly3882 2011-04-25 2014-05-30 13:49:04 by hxybit
[Gaussian] [已完结]高斯中，去溶剂化自由能计算问题 (0/843) missducksong 2014-05-30 2014-05-30 13:31:58 by missducksong
[Gaussian] [已完结]DFT计算降解反应过程 (1/1220) leiyang2012 2014-05-29 2014-05-30 08:03:32 by 枪下游魂
[Gaussian] [已完结]高斯小白求助 (7/952) 史前五百年 2014-05-29 2014-05-30 07:54:02 by 枪下游魂
[Gaussian] [已完结]求助这个错误，多谢 (3/850) 雾溪之魅 2013-10-09 2014-05-30 07:28:33 by qinqs
[Gaussian] [已完结]用formchk命令转化chk时，出现-bash: formchk: command not found (9/4932) cczjkd 2014-05-23 2014-05-29 21:53:36 by qinqs
[Gaussian] [已完结]求一个g09的ia64版 (1/434) lujunyan1118 2014-05-29 2014-05-29 20:20:58 by 大猩猩
[Gaussian] [已完结]结构优化频频出现错误 (4/978) ddwy 2014-05-29 2014-05-29 16:48:35 by ddwy
[Gaussian] [已完结]G09计算发射时出现Convergence failure (3/1492) lzhhz 2014-05-28 2014-05-29 12:04:09 by 枪下游魂
[Gaussian] [已完结]急求如何用高斯密度泛函法计算氧分子两种单重态的能量？急急急啊………… (0/473) ding717 2014-05-29 2014-05-29 09:47:45 by ding717
[Gaussian] [已完结]关于反应，优化，势能面，极值！ (0/452) haoguoyu 2014-05-28 2014-05-28 20:46:50 by haoguoyu
[Gaussian] [已完结]作图 能量向吉布斯自由能的转化？ (0/392) xiemeng101 2014-05-28 2014-05-28 17:58:39 by xiemeng101
[Gaussian] 【求助】吸收和发射光谱 (9/1671) yling10 2010-07-22 2014-05-28 17:28:32 by ztyztya
[Gaussian] [已完结]关于做BSSE校正出现正值的问题 (4/1130) zzy5268 2014-05-27 2014-05-28 14:53:26 by 枪下游魂
[Gaussian] gG09计算荧光的问题 (7/1821) lzhhz 2014-05-26 2014-05-28 13:22:47 by ZDBWHZ
[Gaussian] [已完结]求助 (6/752) 331982764 2014-05-25 2014-05-28 12:52:59 by 331982764
[Gaussian] [已完结]G09 计算出的吸收和发射波长比实验值长    ( 1 2 ) (11/1221) lzhhz 2014-04-10 2014-05-28 12:37:28 by lzhhz
[Gaussian] [已完结]关于计算单点能的问题 (6/1994) youyno 2014-05-27 2014-05-28 12:29:00 by youyno
[Gaussian] [已完结]出现[1]+ exit 1是怎么回事？在linux上用高斯 (1/8636) crosschannel 2014-05-28 2014-05-28 08:47:16 by 枪下游魂
[Gaussian] [已完结]溶剂化（pcm模型）算氯化氢的解离能 (3/1259) 雅兰肆洁66 2013-08-05 2014-05-28 06:14:49 by 雅兰肆洁66
[Gaussian] [已完结]gaussian view 5和gaussian连用问题？ (3/1569) missducksong 2014-05-27 2014-05-27 20:06:46 by missducksong
[Gaussian] [已完结][关贴]Gaussian下算C2H2激发能的最大吸收波长与NIST上的数值对不上？ (5/893) 孟广昊 2014-05-22 2014-05-27 16:43:56 by fatpig8832
[Gaussian] [已完结]用高斯QM/MM算频率和QST3 (8/3851) lujunyan1118 2014-05-22 2014-05-27 14:38:16 by sobereva
[Gaussian] [已完结][关贴]范德华体积与摩尔体积 (3/1915) 359673645 2012-10-16 2014-05-27 12:17:13 by missducksong
[Gaussian] 【讨论】SOMO轨道和HOMO，LUMO的区别 (5/6408) CKX 2009-07-10 2014-05-27 08:28:17 by 心菲馨晨
[Gaussian] [已完结]TD-DFT自旋多重度设置 (9/1835) aqyzgsab 2012-11-12 2014-05-27 04:04:38 by aixiaok110
[Gaussian] [已完结]求助大神帮我解决一下gaussian对分子共价键长计算的问题 (4/1464) yaomeishan 2014-05-25 2014-05-26 17:13:57 by sobereva
[Gaussian] [已完结]gauss view 计算HOMO轨道和LUMO轨道问题 (3/2095) 李红家的 2014-05-24 2014-05-25 16:18:13 by 李红家的
[Gaussian] [已完结]用QST2法找过渡态，总是出错，请高手指点一下，已贴出输入，输出文件。 (4/1097) wofjg2008 2013-07-02 2014-05-24 16:14:37 by yangys108
[Gaussian] [已完结]关于亲核取代反应    ( 1 2 ) (12/1456) haoguoyu 2014-05-18 2014-05-24 12:42:22 by ggdh
[Gaussian] [已完结]gaussian出问题了，哪位大神能帮我算个文件啊 (6/1076) cczjkd 2014-05-18 2014-05-23 22:30:17 by cczjkd
[Gaussian] [已完结][关贴]已经计算完成的chk文件还能使用SSH进行chk到fchk的转换吗 (9/2056) anmin0127 2014-05-22 2014-05-23 15:09:22 by anmin0127
[Gaussian] [已完结]纠正自旋污染 AP procedure (0/356) haoguoyu 2014-05-23 2014-05-23 14:55:28 by haoguoyu
[Gaussian] [已完结]高斯计算得到的配分函数，由此得到的反应速率是零级反应吗？ (0/980) traoxin 2014-05-23 2014-05-23 11:15:35 by traoxin
[Gaussian] [已完结]找过渡态总是不收敛显示l9999错误，应该怎么改求大神指教 (0/484) ygq1990 2014-05-23 2014-05-23 10:51:46 by ygq1990
[Gaussian] [已完结]化学反应过程难易评判体系 (2/633) 一直在等你 2014-05-22 2014-05-23 09:51:54 by 一直在等你
[Gaussian] [已完结]Gaussian TDDFT 优化激发态C2H2，log文件中有6个跃迁偶极矩，怎么看？ (5/1691) 孟广昊 2014-05-22 2014-05-23 07:43:26 by 枪下游魂
[Gaussian] [已完结]Gaussian问题，excessive mixing of frozen core and valence orbitals (6/2217) 121099 2013-01-02 2014-05-23 06:55:52 by 郭伟莹
[Gaussian] 【求助】irc文件出错求助 (5/1943) dreamyeye 2011-01-14 2014-05-22 17:14:24 by castorsunqq
[Gaussian] [已完结]振动模折合质量的计算 (2/1903) 我的小名 2014-05-21 2014-05-22 09:30:45 by 我的小名
[Gaussian] [已完结]Molpro和Gaussian算cas，我该信任那一个呢？ (7/2018) 我的小名 2014-05-20 2014-05-22 09:24:07 by 我的小名
[Gaussian] [已完结]急求如何用高斯密度泛函法计算氧分子两种单重态的能量？急急急啊………… (0/628) ding717 2014-05-22 2014-05-22 00:58:31 by ding717
[Gaussian] [已完结][关贴]请教gaussview里面如何关闭自动添加氢啊 (0/621) lanker163com 2014-05-21 2014-05-21 20:38:42 by lanker163com
[Gaussian] 能级差问题 (6/822) 111222000 2014-05-20 2014-05-21 12:08:23 by 绍敏郡主
[Gaussian] [已完结]关于 ECP28MWB基组的使用 (1/1099) xyj880506 2014-05-21 2014-05-21 12:06:04 by 绍敏郡主
[Gaussian] 【求助】关于LACV3P**基组的设置 (7/3125) baiyang2000 2010-06-19 2014-05-21 08:14:25 by 怡飘的云彩
[Gaussian] [已完结]windows高斯单机版怎么算 (2/928) cczjkd 2014-05-20 2014-05-21 07:43:51 by 枪下游魂
[Gaussian] [已完结]gauss view 5.0.8 软件安装问题 (1/2760) 李红家的 2014-05-20 2014-05-20 20:07:05 by 孟广昊
[Gaussian] [已完结]溶剂化能的求解 (6/1182) 1075460936 2014-05-12 2014-05-20 15:38:18 by 1075460936
[Gaussian] [已完结]MP2、MP3以及CCSD（t）的关系问题 (1/1067) youyno 2014-05-19 2014-05-20 12:50:36 by youyno
[Gaussian] [已完结]高斯9999错误、帮忙看一下是哪里出错了。 (4/2220) 466962684 2014-05-16 2014-05-20 10:29:18 by 466962684
[Gaussian] [已完结]优化时，CO原子黏在一起。只是结构问题么？ (2/565) shaoyan177 2014-05-20 2014-05-20 01:17:53 by 绍敏郡主
[Gaussian] [已完结]关于CASSCF的一个问题 (0/1682) aioroslove 2014-05-19 2014-05-19 19:53:20 by aioroslove
[Gaussian] [已完结][关贴]wfn计算得到的波函数是分子波函数，包括振动波函数和电子波函数还是只有电子波函数？ (2/744) 孟广昊 2014-05-19 2014-05-19 15:53:45 by 孟广昊
[Gaussian] [已完结]6-31G(d',p')与6-31G(d,p)是一样的吗 (1/696) 蠢蠢欲动 2014-05-19 2014-05-19 13:57:05 by sobereva
[Gaussian] [已完结]找过渡态，使用SCF=qc后，还是不收敛怎么办？ (4/1159) hongsemenghuan 2014-05-19 2014-05-19 11:56:03 by 枪下游魂
[Gaussian] 【求助】三重激发态寿命该怎么计算？ (4/2290) mikerjay 2011-03-03 2014-05-18 20:12:21 by ztyztya
[Gaussian] [已完结]开壳层和闭壳层计算区别 (4/4798) 晓玉儿 2014-05-16 2014-05-18 18:24:03 by jiangning198511
[Gaussian] [已完结]吸附能计算 (1/465) 能源人 2014-03-25 2014-05-18 17:13:16 by wjf12
[Gaussian] 【求助】紧急求助gaussview复制时出现failed to read fragment file怎么办啊？ (5/1650) rongfu1937 2010-12-16 2014-05-18 06:43:13 by 小酒窝6688
[Gaussian] [已完结]光电子能谱PES怎么模拟 (5/1976) 0502114073 2012-04-09 2014-05-17 17:46:08 by CKX
[Gaussian] [已完结]谁能帮我看看拉曼光谱怎么算啊    ( 1 2 ) (14/2013) cczjkd 2014-05-12 2014-05-16 21:14:28 by cczjkd
[Gaussian] [已完结]g09在天河安装出错 (2/690) wangjb401 2014-05-16 2014-05-16 15:39:51 by wangjb401
[Gaussian] [已完结]TD-DFT计算结果中的一个问题 (4/896) aioroslove 2014-05-14 2014-05-16 11:49:01 by pwzhou
[Gaussian] [已完结]高斯频率和零点能校正因子scale factor? (1/2763) 何飘同学 2014-05-16 2014-05-16 09:00:31 by 枪下游魂
[Gaussian] [已完结]为什么运行中途就突然中断了？ (7/1690) jzl2009111 2014-05-13 2014-05-16 08:32:51 by 枪下游魂
[Gaussian] [已完结]电子态为1A1........2B2是什么意思 (4/1541) cczjkd 2014-05-09 2014-05-15 19:57:35 by edelweiss01
[Gaussian] [已完结]g09- B3LYP-gCD-D3泛函 (1/1140) yoyo103108 2014-05-15 2014-05-15 17:07:50 by sobereva
[Gaussian] [已完结]关于dispersion interactions or for pi-stacking interactions 方面的算法 (1/430) yoyo103108 2014-05-14 2014-05-15 16:09:05 by yongma2008
[Gaussian] [已完结][关贴]Gaussian算完频率后如何看每个振动模式下对应的能量？ (0/1250) 孟广昊 2014-05-15 2014-05-15 15:48:30 by 孟广昊
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