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[热点] 酰胺脱乙酰基 chibby 2026-02-05 刚刚
[Gaussian] [已完结]计算Mulliken电荷 (7/4801) haoguoyu 2014-05-12 2016-04-26 15:01:10 by 凡士林护手霜
[Gaussian] [已完结]gaussian09计算1-丁基-3-甲基咪唑阳离子电荷布居的问题 (1/1088) foclnbrsic 2015-06-10 2016-04-26 10:49:43 by 凡士林护手霜
[Gaussian] 大家好 请教做化学计算的电脑配置 (9/2851) hyh1982 2014-10-13 2016-04-26 10:48:38 by virtualzx
[Gaussian] [已完结]用高斯做计算，请高人、前辈们给个计算机配置 (8/1490) fs251040588 2011-07-22 2016-04-26 06:56:36 by sky诺烯
[Gaussian] 翻译的不错的g09 manual (42/2333) 陈闹钟 2013-11-13 2016-04-25 08:21:01 by WATERpml
[Gaussian] [已完结]在高斯计算HOMO、LUMO以及自旋电子密度能级时，不同的颜色（红-绿、绿-蓝）代表什么？ (3/4665) 1056336909 2016-04-20 2016-04-24 23:04:09 by RRAM
[Gaussian] [已完结]高斯软件 反应过度态 (2/955) 二壮子小姐 2016-04-22 2016-04-24 02:22:31 by thomaszth
[Gaussian] [已完结]alpha和beta轨道图 (4/1560) jxxyshxy 2014-08-18 2016-04-23 12:51:40 by 吕开心
[Gaussian] [已完结]求教：重组能（reorganization energy）怎么算？ (6/2516) wuhen116 2013-04-02 2016-04-23 11:13:56 by 懒懒散散哎
[Gaussian] [已完结]有关频率的矫正因子 (3/947) maqiang_cnu 2016-04-18 2016-04-22 15:31:46 by yongma2008
[Gaussian] [已完结]求助tddft (0/829) zhe852456 2016-04-22 2016-04-22 10:00:31 by zhe852456
[Gaussian] 【求助】过渡态问题 (4/737) 314202528 2010-07-11 2016-04-21 15:25:54 by spring965
[Gaussian] [已完结]关于高斯计算中需要的内坐标的问题 (3/1421) samjut 2016-04-21 2016-04-21 15:08:41 by tawfischer
[Gaussian] [已完结]玻尔兹曼分布适用于水溶液中粒子数计算吗？ (0/716) 学员xTrCKN 2016-04-19 2016-04-19 16:37:00 by EinzweiNoir
[Gaussian] [已完结]含N-B配位键分子的构建问题 (4/800) xzxueren 2012-02-05 2016-04-19 08:21:41 by 三石草祭
[Gaussian] 求助 (1/439) tn1211030106 2016-04-18 2016-04-18 22:55:24 by tn1211030106
[Gaussian] [已完结]铁离子的单重态，三重态能量是多少啊？求助 (0/485) nico-robin 2016-04-18 2016-04-18 21:58:58 by nico-robin
[Gaussian] 高斯计算反应的活化能 (34/3004) dong5391 2016-04-11 2016-04-18 21:18:20 by Lucy_12345
[Gaussian] [已完结]raman光谱计算问题！ (4/743) eng.wang 2016-04-08 2016-04-18 15:57:29 by eng.wang
[Gaussian] [已完结]二面角扫面 (2/633) w824194485 2016-04-16 2016-04-18 11:55:02 by 枪下游魂
[Gaussian] [已完结]GV中B原子的配位键如何画 (2/552) yezhonghua09 2016-02-07 2016-04-18 08:17:40 by 三石草祭
[Gaussian] [已完结]GAussian 处理NMR图谱 (7/1253) xt_llw 2013-04-14 2016-04-18 06:42:46 by nmrlin
[Gaussian] [已完结]关于NMR (2/439) 浅曳伊言 2013-09-29 2016-04-18 06:39:48 by nmrlin
[Gaussian] [已完结]氯化镁分子模型 (0/773) penguins827 2016-04-17 2016-04-17 17:59:21 by penguins827
[Gaussian] [已完结]求助简单的问题，关于优化第一激发三重态和单重态    ( 1 2 ) (10/2257) 星城辛未 2016-04-13 2016-04-17 16:21:10 by 干掉小白兔
[Gaussian] [已完结]求帮忙解释高斯运行过程出现2070问题 (6/1832) 随鈊鎍欲 2016-04-15 2016-04-16 09:10:41 by tn1211030106
[Gaussian] [已完结]QST2 过渡态计算 Error in internal coordinate system. (1/1037) Lord212 2016-01-25 2016-04-16 06:31:25 by jiangxia0909
[Gaussian] [已完结]新人求助 (0/297) 爱人者人爱之 2016-04-15 2016-04-15 11:32:09 by 爱人者人爱之
[Gaussian] [已完结]M06与B3LYP的区别，M06_2X与M06的区别 (1/3590) w824194485 2016-04-14 2016-04-14 23:56:34 by 不取俗名
[Gaussian] [已完结]自洽收敛到最高自旋态 (0/281) 天空苍穹 2016-04-14 2016-04-14 16:52:58 by 天空苍穹
[Gaussian] [已完结]求推荐一些关于计算紫外吸收及发射光谱的文章 (2/827) zch2016 2016-04-14 2016-04-14 15:32:22 by zch2016
[Gaussian] 怎么查看Gaussian是64位还是32位？ (5/1166) pgohi 2016-04-10 2016-04-14 14:05:04 by qchem
[Gaussian] 量化估算物质的介电常数的方法    ( 1 2 ) (18/7416) coolrainbow 2011-12-06 2016-04-13 13:06:49 by 悦紫123
[Gaussian] [已完结]怎么画HOMO，LUMO轨道？ (6/4342) pxhl 2016-04-09 2016-04-13 09:37:08 by angelliuwu
[Gaussian] [已完结]频率分析 (4/762) younggood 2016-04-12 2016-04-13 08:42:22 by younggood
[Gaussian] [已完结]量子化学 (5/968) 二壮子小姐 2016-04-08 2016-04-12 20:48:53 by 二壮子小姐
[Gaussian] [已完结]降低能垒 (5/1719) younggood 2016-04-08 2016-04-12 16:45:48 by liuchangchi
[Gaussian] [已完结][关贴]求助高斯生成cube文件出错 (0/2887) 豪雨无声 2016-04-11 2016-04-11 15:03:18 by 豪雨无声
[Gaussian] [已完结]Gaussian使用新手，求解波函数求助！ (1/466) 虫虫的小宇宙 2016-04-01 2016-04-11 13:46:18 by 不取俗名
[Gaussian] [已完结]求计算一个简单小分子的尺寸-用Gaussian (4/2759) ca3po42 2013-08-23 2016-04-11 13:10:05 by likun_2008
[Gaussian] [已完结]求助怎么算分子的前沿电子密度轨道系数 (0/567) Jesly521 2016-04-11 2016-04-11 12:19:30 by Jesly521
[Gaussian] 计算含la系的Dy对应富勒烯体系，总是不收敛，大家帮我分析分析    ( 1 2 ) (12/1605) zc311213 2016-04-07 2016-04-10 23:54:16 by deitydeng
[Gaussian] [已完结]Gauss结构优化问题 (8/1406) obaica 2016-04-08 2016-04-10 18:21:10 by obaica
[Gaussian] [已完结]Gaussian资源求助 (4/1047) 半步沧澜2K 2016-04-07 2016-04-10 00:14:36 by paramecium86
[Gaussian] [已完结][关贴]求量化计算高手帮忙计算三氟一氯甲烷离子的势能曲线，定重谢！！！ (0/238) gqtang 2016-04-09 2016-04-09 12:35:45 by gqtang
[Gaussian] [已完结]质子转移的优化问题 (2/430) 清枫永恒 2016-04-06 2016-04-09 10:12:24 by 1989shaonan
[Gaussian] [关贴]咨询一下黄昆因子的概念以及物理意义。 (0/3249) 小范范1989 2016-04-08 2016-04-08 16:09:41 by 小范范1989
[Gaussian] [已完结][关贴]求一个带键函数的Gaussian输入文件 (0/217) K372 2016-04-08 2016-04-08 15:05:23 by K372
[Gaussian] [已完结]求教SM2溶剂化输入文件 (1/296) lenyeyuefeng 2016-04-08 2016-04-08 10:11:47 by 鑫鑫0001
[Gaussian] [已完结]求助计算两个分子不同距离的能量 (0/171) likun_2008 2016-04-07 2016-04-07 17:32:02 by likun_2008
[Gaussian] [已完结][关贴]求助一下用混合基组做溶剂化出错，求解决方法 (0/411) liweiyi123456 2016-04-06 2016-04-06 15:12:29 by liweiyi123456
[Gaussian] [已完结]高斯软件 (1/403) 二壮子小姐 2016-04-02 2016-04-06 08:44:21 by 冯林雁
[Gaussian] [已完结][关贴]求助三重态能级 (2/906) lincunshen 2016-04-03 2016-04-04 08:11:00 by lincunshen
[Gaussian] [已完结]【求助】关于高斯计算反应能垒和反应热的误差范围问题 (0/1359) coollx 2016-04-03 2016-04-03 11:56:35 by coollx
[Gaussian] [已完结][关贴]求G啊ussView 5.0.9 安装序列号，谢谢！ (0/233) 卡西莫多 2016-04-03 2016-04-03 10:29:25 by 卡西莫多
[Gaussian] [已完结]关于高斯软件计算前线电子密度的问题 (2/1683) tonyqu0814 2016-01-27 2016-04-02 13:04:19 by liuxing829
[Gaussian] [已完结]opt优化出错 Error in internal coordinate system (0/2032) AkAFootman 2016-04-02 2016-04-02 13:00:10 by AkAFootman
[Gaussian] [已完结]五个原子的过渡态寻找 初学找的太盲目 计算大概15分钟 (5/1044) 何彦辉 2016-03-15 2016-04-01 20:19:29 by tn1211030106
[Gaussian] [已完结]Gaussian09计算 (9/1772) 709944890 2016-03-31 2016-04-01 18:47:13 by 709944890
[Gaussian] [已完结]请问用高斯计算焓熵等热力学参数时，考虑到振动的贡献了吗 (1/626) lastzealot 2016-04-01 2016-04-01 17:19:55 by lishijunzong
[Gaussian] [已完结]质谱裂解过程中的碎片结构，需要对碎片结构进行优化吗？ (0/322) yinzhihui9 2016-04-01 2016-04-01 12:17:08 by yinzhihui9
[Gaussian] [已完结]请问freq默认计算的是298K下的热力学参数吗？ (5/891) lastzealot 2016-03-31 2016-04-01 09:33:01 by 枪下游魂
[Gaussian] 求大神帮我看看我的input文件为什么老是报错，谢谢 (2/603) lizongy 2016-03-31 2016-04-01 08:45:03 by lizongy
[Gaussian] [已完结][关贴]gaussian oniom计算想保留并应用MM 部分的电荷，只计算QM的电荷 (1/903) hanyanxiao89 2016-03-31 2016-03-31 23:45:55 by hanyanxiao89
[Gaussian] [已完结]Ar原子作用势能曲线扫描问题 (9/1529) tahaomei 2012-04-06 2016-03-31 08:25:50 by 鲁邦
[Gaussian] [已完结]Gaussian输出结果中的自旋问题 (1/620) xxpywz 2014-06-07 2016-03-30 13:09:57 by 小小妞！
[Gaussian] [已完结]高斯求助 (0/309) ll5207 2016-03-30 2016-03-30 10:33:38 by ll5207
[Gaussian] 【求助】离域能（芳香性）计算 (6/3268) czjdingyi 2011-02-14 2016-03-29 17:53:44 by qq807958993
[Gaussian] [已完结]求助如何固定原子坐标进行优化，快搞疯了    ( 1 2 ) (16/4219) muxiachuixue 2012-02-18 2016-03-29 17:52:34 by 18853717941
[Gaussian] [已完结]高斯优化问题 (5/1017) ll5207 2016-03-28 2016-03-29 15:44:10 by 三方石墨
[Gaussian] [已完结]纳米石墨烯输入文件 (1/707) 愤怒的小强 2016-03-29 2016-03-29 11:45:14 by 小范范1989
[Gaussian] 【求助】为什么要这么做结构优化？ (评阅+2) (3/1319) snoopyzhao 2010-05-02 2016-03-28 10:57:49 by huilovezhe
[Gaussian] [已完结][关贴]在直角坐标系构造IRC路径（从过渡态到平衡构型并外推到另一側） (0/239) wufengseu 2016-03-27 2016-03-27 11:37:43 by wufengseu
[Gaussian] [已完结]优化第一激发态时分子结构改变怎么回事？ (2/814) pxhl 2016-03-24 2016-03-26 23:50:00 by 三石草祭
[Gaussian] [已完结]用高斯mp2/aug-cc-pvdz 方法 不知道为什么卡在一半没算了 任务也没有终止 (0/599) eva_dan 2016-03-26 2016-03-26 13:42:25 by eva_dan
[Gaussian] [已完结]400+原子体系能量计算 (0/257) Fimder_4 2016-03-26 2016-03-26 09:04:52 by Fimder_4
[Gaussian] [已完结]用QCISD方法优化结构时，出现l913错误，已经设置maxcyc=200 (2/1284) 844698031 2016-03-21 2016-03-25 22:46:20 by virtualzx
[Gaussian] [已完结]模拟量子点受力之后禁带宽度的变化可以用高斯么？    ( 1 2 ) (10/1170) yaozihao31 2016-03-21 2016-03-25 08:51:57 by 陆云666
[Gaussian] [已完结]高斯09 怎样计算甲烷的红外和拉曼光谱 (5/2716) zhouyi-木木 2016-03-14 2016-03-25 07:53:18 by 枪下游魂
[Gaussian] [已完结]图中S2，S1是怎么得到的？ (8/2554) qinyuzhu5233 2011-07-23 2016-03-25 05:45:40 by huilovezhe
[Gaussian] [已完结]Gaussian 09 中溶剂化的荧光发射    ( 1 2 ) (QC强帖+2)(11/5262) daidai~ 2011-08-23 2016-03-24 17:07:23 by whupuppy
[Gaussian] [已完结]DNAN mechanism (0/253) 6309155 2016-03-24 2016-03-24 09:19:25 by 6309155
[Gaussian] [已完结]Rou for more than 48MB memory 怎么破？ (3/1682) 349818958 2015-04-16 2016-03-24 07:12:32 by Jesly521
[Gaussian] [已完结]请问高斯可以算量子点的禁带宽度么？ (0/784) yaozihao31 2016-03-23 2016-03-23 23:17:00 by yaozihao31
[Gaussian] [已完结][关贴]菜鸟请教如何固定二面角用高斯进行结构优化 (2/975) ztf3270898 2016-03-23 2016-03-23 22:18:40 by ztf3270898
[Gaussian] [已完结]优化激发态报错Atom specifications unexpectedly found in input stream (0/4070) Frank2517 2016-03-23 2016-03-23 21:39:26 by Frank2517
[Gaussian] [已完结]计算化合物电子云密度分布时如何指定原子电荷数 (0/692) guozinina 2016-03-23 2016-03-23 16:41:32 by guozinina
[Gaussian] Gaussian计算得到的分子能级Homo.LOMU能级有两列，这是什么意思呀， (6/1764) cy199178 2016-03-22 2016-03-23 14:35:09 by WANG7303
[Gaussian] 高斯虚原子 (0/570) zhe852456 2016-03-23 2016-03-23 11:24:08 by zhe852456
[Gaussian] 高斯能否计算太赫兹光谱？ (26/3581) honesdy 2012-07-18 2016-03-23 09:13:07 by flowerstudy
[Gaussian] [已完结]计算拉曼光学活性(ROA)报错Error termination in NtrErr (2/448) 挚爱紫金 2016-03-15 2016-03-22 09:30:40 by 挚爱紫金
[Gaussian] gaussian计算的波长与实验波长不同 (13/1742) dl124125 2016-03-09 2016-03-21 21:03:47 by dl124125
[Gaussian] 初学者求助 (0/219) zl541165446 2016-03-21 2016-03-21 11:15:13 by zl541165446
[Gaussian] [已完结]关于高斯优化配合物结构问题 (6/3917) xja1830 2015-04-20 2016-03-21 10:44:56 by zl541165446
[Gaussian] [已完结]求助，过渡态找了很多遍老是找不到，大家帮我看看问题    ( 1 2 ) (13/1904) susanjj55 2016-03-18 2016-03-20 22:52:54 by virtualzx
[Gaussian] [已完结]单点能计算 (0/701) 6309155 2016-03-20 2016-03-20 15:56:15 by 6309155
[Gaussian] [已完结]gassian计算 G3方法 没有报错，但是算不下去了 (1/1143) 真心kkk 2015-10-12 2016-03-20 12:41:10 by zzr瑞
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