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[热点] 面上基金申报没有其他的参与者成吗 默默的小虫子 2026-02-05 刚刚
[Gaussian] [已完结]有关“吸收和发射光谱TDDFT计算”的审稿意见的疑惑 (4/971) xzxueren 2015-12-30 2015-12-31 23:05:59 by virtualzx
[Gaussian] [已完结]怎么优化激发态的三重态？ (2/822) kong890109 2015-11-16 2015-12-31 08:44:24 by 小范范1989
[Gaussian] 高斯计算两个有机分子    ( 1 2 ) (11/3884) zhurl123 2012-04-16 2015-12-30 18:35:30 by 157432
[Gaussian] [已完结]我用高斯计算出来了结果，但不知道怎么提取结果，求大神指导！！！ (2/1183) Jesly521 2015-12-24 2015-12-30 16:33:41 by Jesly521
[Gaussian] [已完结]Gaussion计算isobutyraldehyde的生成焓和生成Gibbs自由能 (0/497) jessica0307 2015-12-30 2015-12-30 15:51:54 by jessica0307
[Gaussian] 高斯牛书《Exploring Chemistry...》第三版出版啦    ( 1 2 ) (12/2571) yjshjb 2015-12-22 2015-12-30 14:43:03 by wqmartin
[Gaussian] [已完结]想要计算某配合物体系的紫外吸收光谱和荧光光谱，用什么方法和基组比较好？ (4/999) voleyes 2015-12-28 2015-12-30 11:22:13 by xieruobing
[Gaussian] [已完结]求推荐计算HOMO-LUMO gap的教程 (5/1705) fanc232 2015-08-10 2015-12-30 09:39:55 by zhou2009
[Gaussian] [已完结]关于gaussian09中BSSE校正    ( 1 2 ) (10/3777) swfctheochem 2013-08-10 2015-12-30 07:48:04 by xjcumt
[Gaussian] [已完结]关于Gaussian计算Gibbs自由能的问题 (3/1848) 闫超咸 2015-12-20 2015-12-29 17:40:54 by 奔鲨
[Gaussian] [已完结]Fukui函数的计算 (0/435) 沉默言慧 2015-12-29 2015-12-29 14:37:49 by 沉默言慧
[Gaussian] [已完结]计算SHCl和PH2Cl之间的弱相互作用 (0/340) molx79 2015-12-29 2015-12-29 11:08:14 by molx79
[Gaussian] [已完结]求大神们帮忙算一个IRC    ( 1 2 ) (10/1652) 计算化学新人 2015-12-23 2015-12-28 08:15:26 by 计算化学新人
[Gaussian] 【求助】谁能具体说一下各个基组的优缺点 (5/2309) tangbaowei 2010-07-15 2015-12-28 07:14:35 by 928823784
[Gaussian] [已完结]关于freq的计算 (5/804) jhlwc545454 2015-12-26 2015-12-28 06:30:59 by jimsmart
[Gaussian] [已完结]加电场 (3/511) 李晓绒 2013-05-02 2015-12-26 06:19:30 by 淡在风中的云
[Gaussian] [已完结]请帮忙看看高斯09运行时出现的状况 (1/1043) Rervia 2015-09-22 2015-12-26 03:12:16 by jimsmart
[Gaussian] 计算分子间氢键怎样计算准确，求输入文件，越详细越好 谢谢 (1/414) wangshutao 2015-12-22 2015-12-25 08:17:50 by 不取俗名
[Gaussian] [已完结]BSSE矫正问题求助 (7/1122) yangxing0827 2015-08-22 2015-12-25 08:01:14 by xjcumt
[Gaussian] [已完结]过渡态问题求助 (0/341) wangxiaoshan 2015-12-24 2015-12-24 22:12:41 by wangxiaoshan
[Gaussian] [已完结]无机小分子如何建模 (0/592) kyuu 2015-12-24 2015-12-24 19:44:35 by kyuu
[Gaussian] [已完结]关于二茂铁的一个反应机制 (2/965) hitlby 2014-02-24 2015-12-24 14:28:59 by hitlby
[Gaussian] [已完结]如何优化大的有机分子，400个原子 (5/1168) 张开翅膀的鱼 2015-12-23 2015-12-24 12:34:37 by chiweijie
[Gaussian] 任务越大，高斯并行效率越好（任务实测结果） (评阅+4) (9/3108) PTT 2015-12-22 2015-12-23 21:21:43 by fmying
[Gaussian] [已完结]gaussian加场的问题 (0/206) alex1127 2015-12-23 2015-12-23 18:25:07 by alex1127
[Gaussian] [已完结]势能面扫描 (6/1052) ZHOUQIAOQIAO 2015-12-21 2015-12-23 18:18:22 by alex1127
[Gaussian] [已完结]请问高斯09能模拟软电离吗（阴离子模式下） (2/367) 急速-蜗牛 2015-12-19 2015-12-23 14:50:41 by 急速-蜗牛
[Gaussian] [已完结]用高斯算发射光谱，结构扭曲 (2/796) huilovezhe 2015-12-23 2015-12-23 13:57:16 by huilovezhe
[Gaussian] [已完结]LUMO (2/487) 沉默言慧 2015-12-22 2015-12-23 11:30:51 by 沉默言慧
[Gaussian] [已完结]NBO结果分析求助 (3/910) 计算化学新人 2015-11-24 2015-12-23 00:06:38 by 搞科研的小蕾
[Gaussian] [已完结]想自学高斯计算天然产物构型，需要掌握量化理论知识吗 (5/1015) oteyi 2015-12-18 2015-12-22 14:41:34 by oteyi
[Gaussian] [已完结]寻找过渡态的时候，每次都停留在Performing Berny Optimization是怎么回事？ (3/1155) zhuyannan 2015-12-21 2015-12-22 12:32:50 by jimsmart
[Gaussian] [已完结]gaussian能模拟CH4+CO2=2CO+2H2反应机理吗？ (8/1366) 小痞子123 2015-12-18 2015-12-22 08:58:47 by kechuang159
[Gaussian] [已完结]alpha轨道和beta轨道问题 (1/1562) 122ybb 2015-03-28 2015-12-22 07:39:32 by mingjiayuwhu
[Gaussian] [已完结]电偶极跃迁振子强度 (0/707) 蓝凌小未 2015-12-21 2015-12-21 23:43:15 by 蓝凌小未
[Gaussian] [已完结]关于吉布斯自由能 (2/618) jhlwc545454 2015-12-17 2015-12-21 16:53:15 by gauss98
[Gaussian] [已完结]高斯模拟吸收与发射，能否采用第二步和第四步的值？ (0/377) 笨baby 2015-12-20 2015-12-20 22:16:49 by 笨baby
[Gaussian] [已完结]请教高斯运行出错原因，谢谢！ (5/2333) funk223 2015-01-07 2015-12-20 07:41:04 by 向王爷
[Gaussian] [已完结]L103过程一直在进行 (0/334) 五天焓 2015-12-19 2015-12-19 20:49:10 by 五天焓
[Gaussian] [已完结]如何确定一个电子态是不是里德堡电子态？ (2/523) 孙1986 2015-07-13 2015-12-19 18:59:41 by 孙1986
[Gaussian] [已完结]求问DFT方法优化结构、MP2方法计算能量默认的温度和压力 (2/690) 挚爱紫金 2015-12-17 2015-12-18 22:36:45 by ccyykk33
[Gaussian] [已完结]高斯搜索过渡态找到只有虚频的构型然后一TS搜，构型就变了也不行收敛。 (0/485) ygq1990 2015-12-18 2015-12-18 22:29:52 by ygq1990
[Gaussian] [已完结]重水和普通水哪个得质子的能力强 (0/597) huxing80 2015-12-18 2015-12-18 17:50:45 by huxing80
[Gaussian] [已完结][关贴]高斯计算的结果活化能出现了负值，怎么办？ (4/2306) Mincer 2015-12-17 2015-12-18 17:40:35 by lhjms
[Gaussian] 降低SCF收敛标准，例如SCF(conver=5)的潜在问题 (评阅+5) (5/3131) 高斯技术支持 2015-12-11 2015-12-18 16:46:27 by luche
[Gaussian] [已完结]量子化学团簇模拟方法可以研究反应随时间的变化过程么？ (0/311) shaonan 2015-12-18 2015-12-18 16:15:20 by 1989shaonan
[Gaussian] [已完结]运行高斯一直报错 (1/962) hxx854835144 2015-12-16 2015-12-18 14:42:41 by hxx854835144
[Gaussian] [已完结]在分子基态结构优化好的基础上,研究激发态，怎么弄呢？ (4/1191) 253513140 2015-12-17 2015-12-18 11:41:02 by 253513140
[Gaussian] [已完结]求教一下，高斯怎么算激发态呢？    ( 1 2 ) (14/2278) 戴戴12345 2015-12-16 2015-12-18 02:33:16 by yezhonghua09
[Gaussian] [已完结]求助关于跃迁允许和跃迁禁阻的问题 (8/4168) 李东奇 2011-12-16 2015-12-17 20:35:12 by jiang22
[Gaussian] [已完结]高斯优化不收敛 能量有震荡，请大家帮忙看看。 (6/3432) 253513140 2015-12-07 2015-12-17 20:15:44 by 253513140
[Gaussian] [已完结]高斯计算超精细结构 (0/651) renleibeth 2015-12-17 2015-12-17 17:50:09 by renleibeth
[Gaussian] [已完结]STO (3/576) 海滩星月 2015-12-17 2015-12-17 17:21:00 by 海滩星月
[Gaussian] [已完结]怪事，linux下计算任务悬挂在link101不动了，谁知道咋回事？ (0/344) xiaoma541 2015-12-17 2015-12-17 15:35:37 by xiaoma541
[Gaussian] [已完结][关贴]DFT算出来的吸热反应，CCSD校正后却成了放热反应怎么回事？ (4/980) hongsemenghuan 2015-12-16 2015-12-17 14:09:43 by hongsemenghuan
[Gaussian] [已完结]计算g张量 (0/597) 淡忘59 2015-12-17 2015-12-17 11:38:54 by 淡忘59
[Gaussian] 【求助】求助gaussion进行多个计算和restart (5/993) shinee 2010-05-12 2015-12-17 08:17:49 by 浮云哥哥
[Gaussian] [已完结]轨道能量该怎么看？ (2/1648) 253513140 2015-12-16 2015-12-17 08:10:48 by 小范范1989
[Gaussian] [已完结]请问在GW中如何去除多余的键 (1/503) suspend2014 2015-12-16 2015-12-17 03:58:41 by yezhonghua09
[Gaussian] [已完结]计算相互作用能时，出现这样的错误，如何修改？ (0/621) 浮云哥哥 2015-12-16 2015-12-16 22:06:53 by 浮云哥哥
[Gaussian] 请教一个关于IRC的问题 (0/551) mx19920903 2015-12-16 2015-12-16 10:55:59 by mx19920903
[Gaussian] [已完结]如何在CASSCF计算中输入全部configuration的权重系数。 (0/446) jokemin 2015-12-15 2015-12-15 14:44:50 by jokemin
[Gaussian] [已完结]为什么要进行CASSCF计算，具体如何进行计算 (3/1231) oopportunity 2014-12-21 2015-12-15 12:02:56 by jokemin
[Gaussian] CAS交换轨道后，在算s2的能量时轨道又改变了，求助 (1/494) xuzhubing 2012-10-12 2015-12-15 11:55:58 by jokemin
[Gaussian] 几何优化，频率分析 (0/476) 于浩8808 2015-12-15 2015-12-15 10:50:28 by 于浩8808
[Gaussian] [关贴]方程怎么解 (1/478) maoxinxina 2015-12-15 2015-12-15 09:21:38 by rozemarrry
[Gaussian] 关掉xshell4为什么服务器上的运算会停止 (13/1524) burt 2015-02-02 2015-12-15 06:40:12 by karlzhou87
[Gaussian] [已完结]求助图中这个氧原子上的HOMO轨道分布的意义 (0/1114) dkgmx 2015-12-14 2015-12-14 19:23:15 by dkgmx
[Gaussian] [已完结]高斯irc计算出错，请高手帮忙看一下怎么解决 (8/2717) aoteman6 2012-04-02 2015-12-14 13:36:02 by 那年·时光飞
[Gaussian] [已完结]高斯09能够模拟计算出有机物的荧光量子效率么？    ( 1 2 ) (11/1774) yezhonghua09 2015-12-12 2015-12-14 08:06:26 by 小范范1989
[Gaussian] [已完结]求助，请问gaussian输出文件哪一个是解离能？ (0/276) alex1127 2015-12-12 2015-12-12 20:52:09 by alex1127
[Gaussian] [已完结]安装GaussianView遇到了问题，求大神指教 (3/784) ai-ziji 2015-12-08 2015-12-12 06:07:50 by jimsmart
[Gaussian] [已完结]求助一对对映异构体的ECD计算 (4/1224) 风剑英 2015-12-05 2015-12-12 06:02:33 by jimsmart
[Gaussian] [已完结]轨道能级图 (0/1637) 沉默言慧 2015-12-11 2015-12-11 16:58:27 by 沉默言慧
[Gaussian] [已完结]以B3LYP/6-31G(d)方法计算分子从基态跃迁到第一三重态的跃迁能Gap(S0→T1)    ( 1 2 ) (10/1804) vivid9191 2015-12-08 2015-12-11 15:28:14 by mingjiayuwhu
[Gaussian] linux (10/658) Mona1620 2015-12-10 2015-12-10 19:27:03 by shenrenren
[Gaussian] [已完结]请教如何进行两个分子间势能面扫描（同时移动整个分子） (2/1349) McDolll 2015-12-03 2015-12-10 01:29:24 by 高斯技术支持
[Gaussian] 问题 (10/2072) 于浩8808 2015-12-09 2015-12-09 23:27:45 by 暴风晓
[Gaussian] [已完结]新手求助！HOMO-LUMO 电荷转移    ( 1 2 ) (12/3102) 撒哈拉1989 2015-11-27 2015-12-09 22:55:45 by 你应该懂的事
[Gaussian] [已完结]单线态和三线态优化耗费时间差距大 (3/1270) yezhonghua09 2015-12-07 2015-12-09 11:43:50 by dashuaigema
[Gaussian] [已完结]高斯输入文件 (9/2147) 缓缓归矣2011 2015-12-08 2015-12-09 10:52:44 by 三方石墨
[Gaussian] [已完结]计算Rh配合物，老是卡在Defaulting to unpruned grid for atomic number 45上，求助 (1/3152) janecy737 2015-12-08 2015-12-09 09:05:22 by 枪下游魂
[Gaussian] [已完结]写专利 ，用到高斯，要出示证书吗 (4/820) whqs8426212 2015-12-07 2015-12-08 17:17:38 by 三方石墨
[Gaussian] [已完结]用高斯09计算同一个例子，一样的执行文件，结果有差距？ (4/1159) yezhonghua09 2015-12-07 2015-12-08 13:05:17 by yezhonghua09
[Gaussian] [已完结]急！Gaussian计算出来的HOMO-LUMO结果中数值单位是什么，如何转化为eV？ (4/3744) 1056336909 2015-12-06 2015-12-07 23:29:48 by yezhonghua09
[Gaussian] [已完结]求助：gaussianview5.0.9的序列号！！！ (1/4447) 细雨醉风 2015-11-18 2015-12-07 22:52:32 by ai-ziji
[Gaussian] [已完结]关于用ANO-RCC基组先优化，再算单点能，怎么写输入文件的文件头呢？ (0/518) yzmt6jun 2015-12-07 2015-12-07 21:28:50 by yzmt6jun
[Gaussian] [已完结]mac下的Gaussianview，打不开 (1/1326) 康康456 2015-03-11 2015-12-06 14:41:46 by DMSO-DMAP
[Gaussian] [已完结][关贴]做原子轨道分波态密度图 (9/2009) 徐氏小浩 2015-12-01 2015-12-06 09:34:29 by 徐氏小浩
[Gaussian] [已完结]碳酸根离子的输入文件以及各个部分的说明，注意是输入文件 (0/653) jkjkjljl 2015-12-05 2015-12-05 17:26:23 by jkjkjljl
[Gaussian] [已完结]分子的构型优化计算输出文件 (7/1213) ZZZ娟 2015-11-25 2015-12-05 15:24:05 by ZZZ娟
[Gaussian] [已完结]消虚频 (0/427) 宅宅宅女 2015-12-04 2015-12-04 14:12:42 by 宅宅宅女
[Gaussian] [已完结]高斯里的IRC可以在SCRF中做吗 (1/639) Jenny0428 2015-12-03 2015-12-03 22:35:04 by smutao
[Gaussian] guass求指导 (13/1144) kechuang159 2015-12-03 2015-12-03 11:46:14 by wenzhushiji
[Gaussian] [已完结]求助 计算原子化能的输入文件 (5/1001) ljxzhq88 2013-04-02 2015-12-03 09:37:15 by 刘家的小芹儿
[Gaussian] [已完结]请广大虫友帮忙看下这句审稿人意见该怎么回答？该怎么修改？这条就就一句话 (2/805) damihu2011 2015-12-02 2015-12-03 08:38:17 by damihu2011
[Gaussian] [已完结]怎么转换成的那种骨架（前面是我现在的，后面是文献上的)？？ (0/271) 流浪的赌徒 2015-12-02 2015-12-02 17:48:06 by 流浪的赌徒
[Gaussian] [已完结]各位看看有没有问题，谢谢 (1/482) 394849728 2015-12-01 2015-12-01 22:04:39 by 394849728
[Gaussian] [已完结][关贴]请教一个简单问题，用gaussian计算比较两种异构体稳定性 (0/324) lc461184174 2015-12-01 2015-12-01 21:05:02 by lc461184174
[Gaussian] [已完结]高斯计算时scf不收敛是怎么回事？应该怎么改？ (6/2417) pxhl 2015-11-01 2015-12-01 19:31:03 by luche
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