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[热点] 酰胺脱乙酰基 chibby 2026-02-08 刚刚
[Gaussian] [已完结]使用 AUG-cc-pV6Z基组计算，出现错误。    ( 1 2 ) (10/1387) zhangguangping 2012-02-05 2012-02-06 09:55:42 by abbott
[Gaussian] [已完结]高斯运算出错，求大神指点迷津。。 (0/422) 句定定 2012-01-30 2012-02-06 08:32:01 by 句定定
[Gaussian] [已完结]gaussian NBO计算出错，提示Subroutine NAOANL... (0/600) mcv 2012-02-04 2012-02-06 07:45:50 by mcv
[Gaussian] [已完结]pcm 能量分析 --往大家能帮忙解答下。万分感谢 (0/224) liyongxiu 2012-02-04 2012-02-06 07:44:42 by liyongxiu
[Gaussian] [已完结]卟啉 收敛难    ( 1 2 3 ) (21/778) slay3 2012-02-02 2012-02-05 11:38:44 by slay3
[Gaussian] [已完结]做Gaussian计算用的电脑配置 (5/2293) furoc 2012-02-04 2012-02-04 21:24:58 by sobereva
[Gaussian] [已完结]计算路径错在哪里 (4/887) chaowen1314 2012-02-02 2012-02-03 17:28:04 by chaowen1314
[Gaussian] [已完结]求助：在cluster中怎么对计算节点进行分配 (6/1090) vallen 2011-10-19 2012-02-02 09:56:41 by zhangguangping
[Gaussian] gaussian的linux系统 (6/1013) skwang 2012-01-09 2012-02-02 01:23:45 by souledge
[Gaussian] [已完结]用Gusssum做molecular orbital contribution用的是那种电荷分布呀？是muliken电荷么？ (2/490) tangss1981 2012-01-11 2012-01-30 16:56:35 by yjcmwgk
[Gaussian] [已完结][关贴]chemoffice优化后的用Gaussian就出错 (2/759) 549536348 2012-01-06 2012-01-30 11:28:04 by scottfreedom
[Gaussian] [专家] 有趣的Gaussian程序广告 (评阅+6) (8/1251) beefly 2012-01-28 2012-01-30 01:43:04 by lee-town
[Gaussian] [已完结]这个图是怎么做的啊 (8/1127) lyc2007 2012-01-25 2012-01-29 10:05:32 by 奔鲨
[Gaussian] [已完结]CCSD(T)计算结果提问 (1/315) yaowenzhi 2012-01-24 2012-01-27 11:56:31 by nyzhaoyin
[Gaussian] 直接用优化所得的能量计算活化能与做单点能计算后所得能量计算，两者差距能有多大？ (1/903) beyondjun 2011-12-28 2012-01-26 22:14:37 by nyzhaoyin
[Gaussian] [已完结]高斯能够用SM6这种溶剂模型么？ (0/171) chenxiankai 2012-01-06 2012-01-26 19:59:20 by chenxiankai
[Gaussian] [已完结]各位大神！请教一下CP校正中的能量问题 (0/213) lion0528 2012-01-13 2012-01-26 19:57:38 by lion0528
[Gaussian] [已完结]VOLUME 关键字是否可计算金属原子及离子的体积 (1/504) XYLF 2012-01-19 2012-01-26 17:42:26 by sobereva
[Gaussian] 如何运用AIMALL判定体系内是否存在氢键 (2/453) amanda0_0ma 2012-01-17 2012-01-26 16:19:32 by sobereva
[Gaussian] [关贴]RDFT和UDFT的单重态能量一样 (2/941) tiechong 2012-01-25 2012-01-26 11:49:55 by wangth0921
[Gaussian] [已完结]opt时能量震荡怎么解决 重新求助 (4/964) nyzhaoyin 2012-01-25 2012-01-26 10:04:53 by yoghurt117
[Gaussian] [已完结]delete    ( 1 2 ) (VIP≥65535)(12/285) xiaopengs 2011-11-11 2012-01-25 19:32:41 by xxjiang
[Gaussian] [已完结]乳酸对应体的pKa不一样是哪篇文章说的 (3/927) xmc212 2012-01-21 2012-01-24 10:57:12 by coolrainbow
[Gaussian] [已完结]求助 关于scan 的虚原子位置 (1/624) daiyulan85 2012-01-04 2012-01-24 09:53:42 by XYLF
[Gaussian] 关于紫外计算 (1/347) 461018249 2012-01-15 2012-01-23 10:40:30 by ter20
[Gaussian] 跃迁偶极矩的nstate到底是那几个根？ (0/379) ilxmc 2012-01-06 2012-01-22 17:08:23 by ilxmc
[Gaussian] [已完结]opt时能量震荡怎么解决 (7/1305) nyzhaoyin 2012-01-19 2012-01-20 11:21:32 by nyzhaoyin
[Gaussian] [已完结]PCM计算，得不到与文献类似的值 (3/922) Roseshu 2012-01-13 2012-01-18 22:00:05 by Illusionist
[Gaussian] [已完结]5S4P3D基组输入求教 (2/288) 172304 2012-01-15 2012-01-18 20:25:33 by nyzhaoyin
[Gaussian] [已完结]H-H距离多近算是排斥，各位请教一下啊 (6/955) zhangji3013 2012-01-16 2012-01-18 16:49:05 by zhangji3013
[Gaussian] [已完结]气态结构的溶剂化，还是溶剂模型中优化？ (3/1723) zhangji3013 2012-01-17 2012-01-18 11:56:45 by jyzhao1981
[Gaussian] [已完结]催化剂是否一定能降低反应的活化能？ (9/2076) xiaowandouer 2012-01-15 2012-01-17 17:06:33 by xiaowandouer
[Gaussian] 关于Gaussian输出文件无法(正确)给出电子态(electronic state) 的解决办法 (2/1145) Miracle922 2012-01-11 2012-01-17 13:35:05 by hlq3175
[Gaussian] 如何让irc曲线继续往前走 (2/716) takeeasy123 2012-01-12 2012-01-17 13:32:43 by takeeasy123
[Gaussian] 关于量化计算写文章投稿的问题 (14/2505) liuliuji 2012-01-15 2012-01-17 12:50:11 by wangth0921
[Gaussian] [已完结]求助含Cu体系过渡态能量比较-急 (0/302) zhuangshl 2012-01-10 2012-01-16 21:47:38 by zhuangshl
[Gaussian] [已完结]如何判断分子Electron-Deficient or Electron-rich? (6/1550) tandz 2012-01-12 2012-01-16 20:09:54 by tandz
[Gaussian] [已完结]结构优化过程中的一个小问题 (7/1729) 泽润东方 2011-12-30 2012-01-16 18:54:53 by 泽润东方
[Gaussian] [已完结]求助guassian结果分析---计算出错 (5/1353) a051314106 2012-01-15 2012-01-16 10:40:26 by a051314106
[Gaussian] [已完结]DFT Scan之后使用MP2计算能量，如何建立批量输入文件？ (6/2010) ChemiAndy 2011-12-29 2012-01-16 10:30:20 by ChemiAndy
[Gaussian] [已完结]计算出错 guassian 优化 (1/786) a051314106 2012-01-15 2012-01-15 11:04:42 by 小白如水
[Gaussian] [已完结]怎么用高斯算化合物的荧光光谱？关键词是什么？ (1/634) tianozhou 2012-01-10 2012-01-12 12:27:46 by yumu0411
[Gaussian] [已完结]用GAUssview 打开cif，出现晶体堆积图，而不是单个分子结构图,如何处理？ (1/1750) alixy2 2012-01-12 2012-01-12 11:13:40 by jyzhao1981
[Gaussian] [已完结]构型优化求助 (2/496) 172304 2012-01-11 2012-01-12 09:16:45 by 172304
[Gaussian] [已完结]自旋多重度的选择 (7/1922) 源丽 2011-12-30 2012-01-12 00:24:44 by tomhy
[Gaussian] [已完结]求有机金属络合物过渡态在Gview中的画法 (3/784) wyhzj1987 2012-01-01 2012-01-11 23:32:55 by reid0011
[Gaussian] [已完结]请问Gaussian计算中总出现2070怎么办 (3/1664) 可米kemi 2011-12-31 2012-01-11 22:33:52 by 可米kemi
[Gaussian] 【求助】两分子平面 如何调整其堆积角度？ (4/1321) 雪狼乖乖 2010-09-26 2012-01-10 19:41:13 by yumu0411
[Gaussian] [已完结]坐标被优化没了。。。l202错误 (1/444) nyzhaoyin 2012-01-10 2012-01-10 17:32:09 by nyzhaoyin
[Gaussian] [已完结]请教有关电子亲和能的问题 (3/1002) luojin7653 2012-01-09 2012-01-10 16:14:36 by luojin7653
[Gaussian] [已完结]优化后分子构型完全转变，求教如何解决 (7/1629) LinaInverse 2012-01-09 2012-01-10 12:18:16 by agent99
[Gaussian] [已完结]用Gaussian优化后计算频率出错，什么原因 (3/1073) athinpig 2012-01-06 2012-01-10 12:08:18 by lxying
[Gaussian] [已完结]irc计算中断 (7/2244) ldzh0531 2011-12-27 2012-01-10 10:06:02 by ter20
[Gaussian] [已完结]100金币找过渡态 (2/306) ryxiao 2012-01-08 2012-01-09 22:50:07 by ryxiao
[Gaussian] [已完结]过渡态之间没有中间体是否可行 (9/1318) nnipp 2012-01-06 2012-01-09 20:52:21 by yflchx
[Gaussian] [已完结]反应活性与电子转移的关系 (1/282) liujodan 2012-01-09 2012-01-09 17:08:40 by liujodan
[Gaussian] [已完结]求助下 怎么把优化过程中能量变化图形化出来    ( 1 2 ) (11/1774) nyzhaoyin 2012-01-02 2012-01-09 10:14:22 by kexueshi
[Gaussian] [已完结]irc验证连接不到反应物，对最后一步结构进行优化后，却能得到反应物 (0/302) takeeasy123 2012-01-09 2012-01-09 10:12:09 by takeeasy123
[Gaussian] [已完结]错误求解决 试了很多次 没办法 (3/719) nyzhaoyin 2012-01-08 2012-01-09 09:46:38 by nyzhaoyin
[Gaussian] [已完结]Gaussian计算竟然连initialization这一步都过不去。有人遇到过吗？    ( 1 2 ) (19/1304) onlyyou2002 2012-01-06 2012-01-08 23:10:17 by onlyyou2002
[Gaussian] [已完结]RB3LYP 和 UB3LYP (2/1900) luojin7653 2012-01-08 2012-01-08 22:44:43 by beefly
[Gaussian] [已完结]scan 出错 (1/316) G03W 2012-01-07 2012-01-08 09:38:14 by G03W
[Gaussian] Gaussian09 的一个TDDFT的bug (3/801) coolrainbow 2012-01-06 2012-01-08 04:21:19 by tiechong
[Gaussian] [已完结]怎么计算Gaussian优化的各构型的boltzmann factor，用Gaussian 输出的哪个能量？ (1/350) carlwang8866 2012-01-06 2012-01-07 15:04:14 by carlwang8866
[Gaussian] 【求助】高斯计算热力学数据结果分析中遇到的问题 (6/1844) 20928140 2010-11-16 2012-01-07 08:35:50 by carlwang8866
[Gaussian] [已完结]请教一个分子优化的问题 四个判据 (7/1764) luojin7653 2012-01-06 2012-01-06 23:55:59 by onlyyou2002
[Gaussian] [已完结]求gaussian03中example和exercise里例子的说明文件，在线等。 (1/462) luckyyjjun 2012-01-06 2012-01-06 22:50:28 by chuanan027
[Gaussian] 【求助】关于第一激发态跃迁能？？    ( 1 2 ) (10/1946) suosuosky 2010-11-22 2012-01-06 08:49:52 by suosuosky
[Gaussian] 挖个homo－lumo的老坑 (2/630) ryxiao 2012-01-06 2012-01-06 04:28:31 by ryxiao
[Gaussian] 【求助】谁能帮忙介绍几种画molecular orbitals的软件及其使用方法？ (10/1115) zky322003 2010-11-28 2012-01-05 14:12:30 by israelxi
[Gaussian] [已完结]【求助】自由基耦合反应过渡态有过渡态吗？怎样计算其过渡态？ (4/2071) loovfnd 2012-01-04 2012-01-05 11:05:13 by quantumor
[Gaussian] 【求助】帮忙算一个有机小分子的长度和宽度 (3/746) cwanwan 2011-04-13 2012-01-05 10:33:54 by emmaxue
[Gaussian] [已完结]有关opt+freq+bsse校正输出文件的意思 (评阅+15) (3/1472) hlq3175 2011-12-28 2012-01-05 10:29:15 by chaowen1314
[Gaussian] [已完结]求助频率校正因子 (1/258) liudiwen 2012-01-04 2012-01-05 09:34:35 by zln1987
[Gaussian] [已完结][关贴]如何做溶剂里溶质的吸收和发射光谱图（gaussian 09例子的7个步骤都算完了） (3/2221) Illusionist 2012-01-04 2012-01-05 08:30:21 by Illusionist
[Gaussian] [已完结]dimer 过渡态求助 (1/577) tomhy 2011-12-28 2012-01-04 22:29:51 by tomhy
[Gaussian] 2012了，送一个华丽的震荡    ( 1 2 ) (19/1621) coolrainbow 2012-01-01 2012-01-04 22:22:17 by tomhy
[Gaussian] [已完结]高斯如何验证质谱裂解是否正确 (5/891) takeeasy123 2012-01-03 2012-01-04 22:15:37 by takeeasy123
[Gaussian] [已完结]如何计算溶剂的介电常数 (8/2321) boylc789 2011-11-07 2012-01-04 21:46:43 by boylc789
[Gaussian] [已完结]opt出来的键长和opt+freq算出来的键长不一样 (5/1441) nyzhaoyin 2012-01-04 2012-01-04 16:37:26 by nyzhaoyin
[Gaussian] [已完结]电子亲和能计算的相关问题 (1/383) luojin7653 2012-01-04 2012-01-04 13:18:58 by 雨晨田木
[Gaussian] [已完结]校稿求助，高斯的开发者等 (3/476) x7511413 2012-01-03 2012-01-04 13:06:21 by 雨晨田木
[Gaussian] [已完结]Restart出现错误 (3/1177) greenbest 2012-01-01 2012-01-04 11:35:11 by greenbest
[Gaussian] [已完结][关贴]掺杂原子优化后报错 (0/429) kathy2008 2012-01-04 2012-01-04 08:43:38 by kathy2008
[Gaussian] [已完结]求高人介绍MPn计算中window（m，n）的意义 (0/206) nyzhaoyin 2012-01-03 2012-01-03 23:25:35 by nyzhaoyin
[Gaussian] [已完结]哪位可以帮忙算下反应啊，一直搞实验，对理论计算这块不懂， (2/239) 赵小林 2012-01-03 2012-01-03 21:27:44 by 赵小林
[Gaussian] [已完结]MP2计算 硬盘空间不够 如何解决？ (2/429) nyzhaoyin 2012-01-03 2012-01-03 17:20:16 by ganlh
[Gaussian] [已完结]关于过渡态问题 (0/226) wyhzj1987 2012-01-03 2012-01-03 14:11:51 by wyhzj1987
[Gaussian] [已完结]关于高斯关键词freqmem (0/557) polaris2 2012-01-03 2012-01-03 13:53:15 by polaris2
[Gaussian] [已完结]计算时候总是不能收敛如何解决？ (5/3143) LinaInverse 2012-01-02 2012-01-03 12:02:23 by LinaInverse
[Gaussian] [已完结]求问这个赝势！！！ (0/164) nyzhaoyin 2012-01-03 2012-01-03 11:33:28 by nyzhaoyin
[Gaussian] 【求助】哪里能搞到Gaussian09的源代码 source code?    ( 1 2 ) (12/2578) abbott 2009-09-12 2012-01-03 10:19:06 by yalefield
[Gaussian] [已完结]吸收光谱模拟 (0/365) oldelf 2011-12-29 2012-01-03 08:43:15 by oldelf
[Gaussian] [已完结][关贴]Gaussian中磁矩的计算 (0/558) wcz2008 2011-12-26 2012-01-03 08:41:34 by wcz2008
[Gaussian] [已完结]怎样构建离子-分子络合物 (0/407) helitrope 2012-01-01 2012-01-03 08:38:48 by helitrope
[Gaussian] [已完结]这种情况怎么重新开始频率计算？ (0/414) nyzhaoyin 2012-01-02 2012-01-02 20:43:34 by nyzhaoyin
[Gaussian] [已完结]LDA+U 电子态密度 (1/478) guoshukuan 2012-01-01 2012-01-01 21:16:45 by zhaoyanfei
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