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[热点] 国自然面上复盘~欢迎讨论 晴天加油 2026-08-28 刚刚
[Gaussian] 显示charge distribution (1/1171) zhurl123 2012-11-02 2012-11-02 11:21:09 by zhurl123
[Gaussian] [已完结]这个怎么错了？    ( 1 2 ) (14/1305) nyzhaoyin 2012-10-30 2012-11-02 10:50:42 by gujing136
[Gaussian] [已完结]请教各位计算牛人有关HOMO/LUMO能极差的问题，万急！    ( 1 2 3 ) (29/6690) lltyy 2012-05-06 2012-11-02 07:27:06 by 南飞探
[Gaussian] [已完结]高斯计算错误原因~~ (2/525) gwlsw890118 2012-10-30 2012-11-01 21:02:11 by 南飞探
[Gaussian] [已完结]请教各位老师，如何利用GAUSS09 计算单体OR二聚物的载流子迁移率？ (0/311) lozai 2012-10-31 2012-11-01 18:13:49 by lozai
[Gaussian] irc 计算没有结果 (10/1471) lei234 2012-09-08 2012-11-01 18:12:32 by xiemin8761
[Gaussian] [已完结]gaussview虚原子 (5/1440) lyl0514 2012-10-25 2012-11-01 14:53:10 by lyl0514
[Gaussian] [已完结]求带有溶剂化效应计算的文章，不胜感激！ (6/1164) zhaoyxcas 2012-09-17 2012-11-01 10:49:25 by damihu2011
[Gaussian] [已完结]Mayer键级分析如何做？ (3/2957) 1160193784 2012-10-31 2012-11-01 10:14:52 by shenhai1315
[Gaussian] [专家] Gaussian计算超极化率的符号错误 (评阅+5) (1/1126) beefly 2012-11-01 2012-11-01 09:23:37 by lihb734
[Gaussian] [已完结]关于BSSE校正，为什么基组越大，BSSE值越大? (5/1275) gouyi 2012-10-31 2012-11-01 09:01:53 by gujing136
[Gaussian] [已完结]请教：关于前线分子轨道的2个问题 (4/1508) lingzg2007 2012-10-31 2012-11-01 03:36:17 by sobereva
[Gaussian] [已完结]TD-DFT优化设置问题 (2/641) hongjianga 2012-10-25 2012-10-31 23:12:07 by gmy1990
[Gaussian] [已完结]温度 (1/393) dreamer314 2012-10-31 2012-10-31 19:07:28 by gujing136
[Gaussian] [已完结]软件 (2/499) 717414324 2012-10-22 2012-10-31 16:43:48 by caby张
[Gaussian] [已完结]有关计算红外的问题 (1/325) fujinglin525 2012-10-12 2012-10-31 15:15:28 by tqquickly
[Gaussian] [已完结]关于IRC运行的问题    ( 1 2 ) (11/1849) ldzh0531 2012-03-16 2012-10-31 15:07:58 by xiemin8761
[Gaussian] [已完结]自定义溶剂计算    ( 1 2 ) (11/2645) c_chi 2012-10-29 2012-10-31 11:07:12 by duweiyuan
[Gaussian] [已完结][关贴]高斯求助 晶体计算，基组优化 (0/607) ice_rain 2012-10-31 2012-10-31 10:50:25 by ice_rain
[Gaussian] [已完结]怎么会maximum number of interations exceed，求高人指点迷津 (3/1060) fight1man 2012-10-25 2012-10-31 10:26:51 by ylzhao
[Gaussian] 关于高斯计算分子结构 (10/3551) chwpan2002 2012-09-07 2012-10-31 10:07:39 by jsuwxh
[Gaussian] [已完结]请教高手有没有杯芳烃【4】【6】【8】的结构 (2/523) xixiuyanyang 2012-09-05 2012-10-31 09:15:57 by xixiuyanyang
[Gaussian] 【讨论】Gaussian优化后对称性变化不？ (11/2246) baoyuan6969 2010-11-28 2012-10-31 06:08:13 by woxiangfei
[Gaussian] [已完结]TDDFT计算光谱 (8/1834) aqyzgsab 2012-10-29 2012-10-30 17:39:21 by gujing136
[Gaussian] [已完结]高斯能模拟CV曲线吗？求相关文献 (0/211) 佳佳8905 2012-10-30 2012-10-30 13:33:21 by 佳佳8905
[Gaussian] [已完结]菜鸟求教：CASSCF电子数和轨道数 (5/1778) aqyzgsab 2012-10-26 2012-10-30 10:02:02 by aqyzgsab
[Gaussian] 高斯09 极化率 (0/394) xxjiang 2012-10-22 2012-10-30 09:41:21 by xxjiang
[Gaussian] [已完结]求助Morse Potential Function的计算 (2/670) liangshash 2012-10-22 2012-10-29 22:47:47 by liangshash
[Gaussian] [已完结]请教高斯计算中化学键出现断键和成新键的问题    ( 1 2 ) (10/6009) fullerenec60 2012-10-16 2012-10-29 20:53:25 by 喻儿在线
[Gaussian] [已完结]关于OVGF的问题 (1/471) 312080310 2012-10-26 2012-10-29 20:50:28 by virtualzx
[Gaussian] [已完结]菜鸟求助：单占轨道能量 (7/1195) aqyzgsab 2012-10-19 2012-10-29 17:51:09 by gujing136
[Gaussian] [已完结]gaussian无法优化得到苯亲核取代的σ-络合物 (8/1329) baiyihui 2012-10-18 2012-10-29 09:35:06 by 喻儿在线
[Gaussian] [已完结]Gaussion 加水进行优化计算出错，求高手进来看看啊，感激不尽,焦急阿 (5/966) fight1man 2012-10-25 2012-10-28 19:58:04 by fight1man
[Gaussian] [已完结]势能面扫描 (2/531) 李晓绒 2012-10-23 2012-10-28 14:37:26 by 李晓绒
[Gaussian] [已完结]过渡态的能量居然比前一个中间体的能量，这种情况会发生吗？求这篇文献写文章用。 (3/871) wslnwzj 2012-10-21 2012-10-28 14:37:03 by lxhlxh052c
[Gaussian] [已完结]关于第一超极化率计算中 核的贡献 怎么算 (3/782) lijing00011 2012-10-23 2012-10-28 14:36:26 by lijing00011
[Gaussian] 【转载】Gaussian入门技巧七（关于BSSE） (1/1065) honey宝贝 2011-04-02 2012-10-28 14:35:29 by dai_shen844
[Gaussian] [已完结]CPHF方法可以用来优化结构吗 (5/772) lijing00011 2012-10-28 2012-10-28 11:11:03 by zy54382
[Gaussian] [已完结]irc (4/1252) dreamer314 2012-10-25 2012-10-27 21:47:43 by qianniandaxi
[Gaussian] [已完结]调结构 (3/354) lmingshu 2012-10-26 2012-10-27 20:54:47 by gujing136
[Gaussian] [已完结]求助Al(H2O)63+中Al-O键的键能用高斯怎么计算 (1/1295) zzf306 2012-10-26 2012-10-27 17:31:43 by gujing136
[Gaussian] [已完结]怎么通过高斯软件比较氢原子的酸性强弱 (2/1271) 熊猫GG 2012-10-25 2012-10-27 01:39:06 by sobereva
[Gaussian] [已完结]分子距离 确定    ( 1 2 ) (12/1722) xiaoyue1610 2012-10-24 2012-10-26 22:40:42 by xiaoyue1610
[Gaussian] [已完结]求助一个计算分子偶极矩的问题 (1/693) feynman1965 2012-10-22 2012-10-26 21:25:28 by gujing136
[Gaussian] [已完结]Scan扫描 (5/711) lmingshu 2012-10-22 2012-10-26 17:13:55 by qianniandaxi
[Gaussian] [已完结][关贴]请教从TD-DFT计算中怎么得到最大吸附波长 (1/450) wmxyz21 2012-10-25 2012-10-26 17:05:04 by gujing136
[Gaussian] [已完结]收敛问题 (2/503) 469187892 2012-10-25 2012-10-26 16:49:59 by meteoric30
[Gaussian] [已完结]KS轨道 (0/392) 312080310 2012-10-26 2012-10-26 16:45:12 by 312080310
[Gaussian] [已完结][关贴]link文件的输入格式 (2/748) 泡泡咕咕龙 2012-10-22 2012-10-26 14:08:53 by 泡泡咕咕龙
[Gaussian] [已完结]高斯09的溶剂化能到底包含哪几项？ (6/2769) kaegi 2011-06-02 2012-10-26 07:38:54 by tjliumanhua
[Gaussian] [已完结]求助！！！！QST2计算出错 (5/1274) sigma92286 2011-11-28 2012-10-26 06:51:58 by 春雨飞飞
[Gaussian] [已完结]计算出现l401错误,请达人帮助 (2/1238) hou_j_h 2011-10-27 2012-10-26 06:44:58 by 春雨飞飞
[Gaussian] [已完结]用qst3找过渡态，找到的却不是自己想要的，怎么办？ (1/353) 银色蒲公英 2012-10-16 2012-10-25 21:55:29 by qianniandaxi
[Gaussian] [已完结]过渡态 (5/698) dreamer314 2012-10-25 2012-10-25 21:35:41 by qianniandaxi
[Gaussian] [已完结]Gaussview 确定分子方向后，怎样测量分子高度 (0/848) sarahere 2012-10-25 2012-10-25 16:26:20 by sarahere
[Gaussian] [已完结]高斯计算L716错误 (0/1168) yangwenpeng 2012-10-23 2012-10-25 16:14:47 by yangwenpeng
[Gaussian] [已完结]基组问题 (6/825) dreamer314 2012-10-22 2012-10-25 12:34:29 by xwy1027
[Gaussian] [已完结]优化 (3/556) lmingshu 2012-10-24 2012-10-25 10:28:04 by lishijunzong
[Gaussian] [已完结][关贴]有关IRC初始结构的选择 (2/366) lxhlxh052c 2012-10-23 2012-10-25 09:36:03 by pwzhou
[Gaussian] [已完结]对于稀有气体Xe用什么基组？ (7/1133) polaris2 2012-10-23 2012-10-24 19:32:10 by gujing136
[Gaussian] [已完结]高斯错误L401 (1/3988) MVP41 2012-10-24 2012-10-24 18:50:05 by lishijunzong
[Gaussian] [已完结]Gaussian 2070错误~ 求高手帮解决 (金币≥100)(4/130) 晓玉儿 2011-04-23 2012-10-24 13:23:16 by damihu2011
[Gaussian] [已完结]自旋多重度 (1/942) lmingshu 2012-10-23 2012-10-24 05:45:34 by zhangmt
[Gaussian] [已完结]求助 G3B3的最原始的文献 不甚感激 (4/639) bj-925 2012-10-21 2012-10-23 21:44:52 by bj-925
[Gaussian] [已完结]优化T1态出现的错误 求助！！！！ (2/555) liu261591984 2012-10-22 2012-10-23 17:41:31 by liu261591984
[Gaussian] [已完结]用SMD算溶剂下单点能，自由能应该用哪个 (8/5230) taylorwang 2012-10-17 2012-10-23 15:24:27 by taylorwang
[Gaussian] [已完结]一个很简单的分子优化，HOMO形状差异很大    ( 1 2 ) (18/1968) zhurl123 2012-10-18 2012-10-23 08:50:36 by zhurl123
[Gaussian] [已完结]高斯计算分子光谱时出错    ( 1 2 3 ) (21/2671) realmanster 2012-05-19 2012-10-22 12:50:02 by ZJboy
[Gaussian] [已完结]优化后的问题 (3/550) 铁甲威虫 2012-10-21 2012-10-21 17:54:32 by liweiyi123456
[Gaussian] 【求助】L801错误 (8/2700) Duncunqu 2010-11-08 2012-10-21 14:05:39 by 小热胖胖
[Gaussian] [已完结]请教溶剂化能得问题 (4/1030) duweiyuan 2012-10-18 2012-10-20 15:47:13 by duweiyuan
[Gaussian] [已完结]上海超算中心 gaussian09 (1/881) xxjiang 2012-10-18 2012-10-20 10:57:18 by 蓝云星
[Gaussian] 【求助】关于前线分子轨道理论 (8/3214) 新世纪 2010-06-04 2012-10-20 06:26:59 by gkf高
[Gaussian] avxz计算结果的收敛规律 (7/1081) kent1022 2012-10-11 2012-10-20 00:42:11 by beefly
[Gaussian] 高斯09非零频超极化率的输出问题 (0/402) xxjiang 2012-10-19 2012-10-19 16:04:21 by xxjiang
[Gaussian] [已完结]求助一篇用gaussian03计算的文献 (0/239) wofjg2008 2012-10-19 2012-10-19 15:11:22 by wofjg2008
[Gaussian] [已完结]广州服务器较好的供应商 (2/530) 快乐至上7868 2012-09-26 2012-10-18 23:53:15 by 棉签
[Gaussian] 高斯可以计算升温下的反应吗？ (9/2446) xiongb123456 2012-10-16 2012-10-18 14:19:34 by luolun2008
[Gaussian] [已完结][关贴]跑NMR的问题 (0/232) 铁甲威虫 2012-10-15 2012-10-18 09:30:32 by 铁甲威虫
[Gaussian] [已完结]谁有势能面扫描的例子，能给一个给我否？ (0/346) zyj8119 2012-10-15 2012-10-18 09:29:45 by zyj8119
[Gaussian] [已完结]溶剂化CIS频率分析出错 (0/372) ZCY2009 2012-10-16 2012-10-18 09:26:48 by ZCY2009
[Gaussian] [已完结]为什么我用高斯3计算优化甲烷的结构就一直报错啊？ (1/568) 泡泡咕咕龙 2012-10-17 2012-10-18 09:22:38 by zhou2009
[Gaussian] [已完结]高斯BSSE求助 (8/1483) 717414324 2012-10-16 2012-10-17 20:58:57 by 717414324
[Gaussian] [已完结]激发态计算 (1/445) zml2009 2012-10-16 2012-10-17 19:17:30 by lengcan1012
[Gaussian] [已完结]td=(nstates=N)问下N根据什么来取。。 (1/1218) haifengshi 2012-10-17 2012-10-17 16:25:23 by loovfnd
[Gaussian] 出现四个yes 却出现不收敛 9999错误 (18/3316) juty136 2012-07-30 2012-10-17 16:12:26 by oyljw
[Gaussian] [已完结]关于自由基的问题 (7/1780) haixia689 2012-10-03 2012-10-17 15:57:31 by damihu2011
[Gaussian] [已完结]gaussian 高性能计算问题    ( 1 2 ) (10/1687) 铁甲威虫 2012-10-16 2012-10-17 14:53:45 by 铁甲威虫
[Gaussian] [已完结]Harvey教授的MECP crossing 2009程序包 (2/667) lipeng87 2012-10-17 2012-10-17 08:49:09 by luolun2008
[Gaussian] [已完结]过渡态能量问题(站内搜了没有找到类似的情况) (1/1459) lxhlxh052c 2012-10-15 2012-10-16 22:14:22 by yanrding
[Gaussian] [已完结]为什么电中性的结构比离子性的结构能容易解离 (1/272) 婷婷-啦啦 2012-10-15 2012-10-16 11:28:44 by 婷婷-啦啦
[Gaussian] [已完结][关贴]选择测试方法 (0/199) 铁甲威虫 2012-10-15 2012-10-15 14:26:21 by 铁甲威虫
[Gaussian] [已完结]跑IRC的问题 (6/692) 铁甲威虫 2012-10-14 2012-10-15 12:43:34 by 铁甲威虫
[Gaussian] [已完结]关于氢键的问题 (4/1129) 903566945 2012-10-12 2012-10-15 10:38:51 by lxhlxh052c
[Gaussian] [已完结]想用高斯计算离子对之间势能，请教下大致操作流程，本人刚接触这方面 (1/625) zx2456 2012-10-15 2012-10-15 09:57:23 by blackdogzmz
[Gaussian] [已完结][关贴]请教高斯09算溶剂效应及能量校正问题，多送金币+小红花    ( 1 2 ) (19/4377) sesy 2012-10-11 2012-10-14 15:36:36 by sesy
[Gaussian] 关于高斯计算BDE问题 (5/1535) 111222000 2012-10-09 2012-10-14 11:13:53 by 111222000
[Gaussian] [已完结]mp2(full)/aug-cc-pvdz 的频率 (0/354) kxhanna 2012-10-14 2012-10-14 10:56:36 by kxhanna
[Gaussian] [已完结]如何在gaussian09中应用MC3BB泛函，应如何设置参数呢？ (QC强帖+1)(9/2071) 泊轩涯 2012-09-26 2012-10-14 10:18:24 by 泊轩涯
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