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[热点] 【博士招生】太原理工大学2026化工博士 N1ce_try 2026-02-27 刚刚
[Turbomo ] 【求助】请教使用orca计算出的这个自旋密度图是怎么画的？ (5/2483) tanghao86 2010-07-15 2012-06-02 12:43:28 by shangxh
[Gaussian] 谁能解释下俺们家这root用户和gauss用户的权限问题 (2/2305) qyyos 2012-06-01 2012-06-02 09:12:06 by qyyos
[Gaussian] [已完结]IRC 结果分析    ( 1 2 3 4 ) (30/2065) ellemiu 2012-05-18 2012-06-02 05:33:31 by necturnal
[Gaussian] [已完结]求gaussian计算反应速率常数，指前因子方法。    ( 1 2 3 ) (25/5828) herarysara 2011-09-19 2012-06-02 05:26:50 by arsc
[Gaussian] [已完结]单点能 出错 (4/576) 源丽 2012-05-30 2012-06-01 23:57:40 by 源丽
[Gaussian] [已完结]一个gjf文件，总是pending,各位帮我看看是什么问题？    ( 1 2 ) (16/1797) zyj8119 2012-05-31 2012-06-01 22:01:06 by zyj8119
[Gaussian] [已完结]如何计算酶反应过渡态 (6/1591) muxiachuixue 2012-01-11 2012-06-01 20:37:00 by dragontj
[Gaussian] [已完结]关于计算过渡态能垒的问题~~~急~~~跪求~~~ (3/1194) 2010000174 2012-06-01 2012-06-01 19:24:45 by rebeccamee
[ChemOff ] [已完结]chem3D 模拟分子IR Raman光谱图 (1/1248) soloking 2012-05-31 2012-06-01 18:13:23 by soloking
[Gaussian] 这是03的bug吗 (8/495) nyzhaoyin 2012-05-29 2012-06-01 15:39:56 by 雨晨田木
[其他] 【调查】发现很多做光谱计算的人扯出老长的文章 (7/1302) tiechong 2010-10-27 2012-06-01 11:18:23 by cenwanglai
[Gaussian] 求linux 版本的Gaussview5 (1/674) javacfish 2012-06-01 2012-06-01 10:57:16 by nyzhaoyin
[Gaussian] [已完结][关贴]win7怎么对高斯09批处理 (0/215) 飞行鸟 2012-06-01 2012-06-01 10:33:37 by 飞行鸟
[Gaussian] [已完结]求助有关热力学高斯问题 (3/495) 119243775 2012-05-31 2012-06-01 10:22:21 by kaegi
[Gaussian] [已完结]为啥大分子用高斯半经验法无法进行最小能量计算？？ (1/528) jdztcxy 2012-06-01 2012-06-01 10:16:16 by 鱼妃
[量化新手 ] [已完结]Hartree Fock SCF Energy Expression (4/1211) arsc 2012-05-11 2012-06-01 08:19:14 by arsc
[NBO/AIM] [已完结]怎样应用NBO,AIM讨论协同作用 (9/1182) vikkihe 2012-05-08 2012-06-01 07:49:13 by vikkihe
[量化新手 ] [已完结]关于组态相互作用方法原理的一些疑问 (1/1124) 六世之爱 2012-05-31 2012-05-31 22:15:41 by 六世之爱
[Gaussian] [已完结]g09提交不了作业 (7/1654) zml2009 2011-08-29 2012-05-31 19:34:57 by zpppanda111
[量化新手 ] [已完结]Gaussian怎么做石墨烯的计算 (5/1746) cjl1761 2012-05-25 2012-05-31 17:06:48 by B4-449
[Gaussian] [已完结]感到疑惑的HF能量的问题 (3/919) 游子8921 2012-05-30 2012-05-31 15:08:43 by 游子8921
[其他] 谁使用过主方程MESMER计算过摘氢反应的能量及反应速率常数 (1/917) 21018060 2011-08-13 2012-05-31 12:32:03 by 银色蒲公英
[Gaussian] [已完结]Gaussian 03中PCM计算？ (1/591) abing_1981 2012-05-26 2012-05-31 10:48:25 by abing_1981
[ADF/Dal ] [已完结]ADF中不同原子使用不同方法的语法怎么写啊 (1/423) yhpan 2012-05-30 2012-05-31 10:45:08 by nyzhaoyin
[Gaussian] [已完结]悬赏：为什么会这个样子？！ (0/234) Captain-Jack 2012-05-30 2012-05-31 10:44:44 by Captain-Jack
[Gaussian] [已完结]Gauss算溶剂化如何指定溶剂半径 (2/598) kaluoyi2008 2012-05-30 2012-05-31 10:40:18 by kaluoyi2008
[Gaussian] [已完结][关贴]ECD 计算结果怎么作图 (1/455) nathanzcl 2012-05-30 2012-05-31 10:39:35 by nathanzcl
[Gaussian] [已完结]求好心人帮忙用Gaussian在G2或G3条件下计算该小分子的生成热。 (0/455) alexwpch 2012-05-31 2012-05-31 10:39:13 by alexwpch
[Gaussian] [已完结][关贴]求助高斯的几个关键词 (1/1471) qyyos 2012-05-30 2012-05-31 10:37:34 by zpppanda111
[Gaussian] [已完结]求助：自由基优化问题 (0/267) wzhao2012 2012-05-30 2012-05-31 10:37:07 by wzhao2012
[Gaussian] 关于分子筛上的催化反应，其中的机理部分是否可以用Gaussian模拟计算反应历程? (5/1434) Zeochem 2012-05-28 2012-05-31 08:52:00 by 200912622
[Gaussian] [已完结]有关发量子化学文章求指导 (9/1356) baixian13 2012-05-30 2012-05-30 21:46:13 by baixian13
[NBO/AIM] [已完结]怎样根据E(2)的信息，判断氢键中的O原子主要是sp杂化的特性还是p杂化的特性？ (6/1348) ludeng8710 2011-10-30 2012-05-30 17:12:21 by showcat
[Gaussian] 求助 高斯计算总是出错 (3/736) 忧伤的小猪 2012-05-29 2012-05-30 14:45:05 by 忧伤的小猪
[其他] 长沙第一届材料与理论和计算化学国际研讨会 (3/1546) ZDBWHZ 2012-05-06 2012-05-30 14:27:13 by meteoric30
[其他] [已完结][关贴]求助！急急急！ (2/253) hqumuzi 2012-05-28 2012-05-30 13:33:28 by lingyuandage
[ChemOff ] [已完结]如何计算硝苯地平的分子的偶极距 (1/483) spit 2012-05-28 2012-05-30 10:53:17 by ine
[Gaussian] [已完结][关贴]QM/MM计算出错 (5/1056) 不喜欢豆芽 2012-05-24 2012-05-30 09:25:21 by 不喜欢豆芽
[Gaussian] [已完结]怎么计算C60的氧化还原电位(Redox potential) (5/1922) kathy2008 2012-05-21 2012-05-30 07:32:35 by lishijunzong
[其他] [已完结]求助啊，本人是分子生物方面的，想请教一个量子化学方面的问题 (8/1392) 156470311 2012-05-24 2012-05-29 20:14:17 by 156470311
[Gaussian] [已完结]急需高手指点迷津~~~ (1/288) muranliusha 2012-05-29 2012-05-29 17:12:08 by gujing136
[NBO/AIM] [已完结][关贴]AIM动能密度和势能密度求助 (7/1328) 604758762 2012-05-24 2012-05-29 16:48:13 by 604758762
[Gaussian] gaussian自洽很随意么？ (1/418) wntc 2012-05-29 2012-05-29 16:23:18 by 书万里
[Gaussian] [已完结]NBO分析结果不完整是什么回事？ (0/368) kaegi 2012-05-29 2012-05-29 16:10:12 by kaegi
[Gaussian] [已完结]解离过程能量曲线的计算 (1/334) luojin7653 2012-05-29 2012-05-29 14:20:03 by nyzhaoyin
[Gaussian] [已完结]高斯做激发态TD方法的输出文件如何分析 (0/928) yuanwei0007 2012-05-29 2012-05-29 13:37:43 by yuanwei0007
[Gaussian] [已完结]GV画分子轨道出错 (3/863) lltyy 2012-04-25 2012-05-29 11:15:35 by lltyy
[量化新手 ] [已完结]怎么求一个物质的熵和焓 (2/1335) 果果徐 2012-05-28 2012-05-29 10:01:59 by ccxcyh
[其他] 二次元的量化软件    ( 1 2 ) (10/1282) coolrainbow 2012-05-26 2012-05-29 09:50:55 by qyyos
[NBO/AIM] [已完结]含碘aim计算 (1/339) chinasd.sl 2012-04-06 2012-05-29 09:10:29 by haidaoqi789
[ADF/Dal ] [已完结]怎样安装ADF2007.01版本的？ (2/511) mmmy007 2012-05-25 2012-05-29 09:05:53 by mmmy007
[Gaussian] [已完结]走IRC时，组合基组怎么输入 (0/430) 些小 2012-05-28 2012-05-29 09:04:06 by 些小
[ChemOff ] [已完结][关贴]笛卡尔坐标系 (0/1140) sdzccww 2012-05-28 2012-05-29 09:03:10 by sdzccww
[量化图形 ] [已完结]C2V 对称性的一点问题 (6/2047) gongyiweimu 2012-03-11 2012-05-29 08:40:31 by gongyiweimu
[Turbomo ] [已完结]基态构型优化 小虚频 (7/1986) phoenixydp 2011-06-25 2012-05-28 19:59:40 by gkf高
[Gaussian] [已完结]gaussian误操作 (5/589) dragon0714 2012-05-28 2012-05-28 17:52:58 by yjcmwgk
[其他] 宏剑这是肿么了 (30/2154) gmy1990 2012-05-26 2012-05-28 17:15:21 by nan1026feng
[Gaussian] [已完结]过渡态中怎样消除不必要的虚频 (3/1149) 源丽 2012-05-26 2012-05-28 13:59:30 by haidaoqi789
[个人文集] 【coolrainbow个人文集】刚刚编译个NWChem，发个经验吧 (11/2534) coolrainbow 2010-06-02 2012-05-28 11:49:58 by jove1782
[Gaussian] [已完结]请问出现的这个问题怎么解决，感谢高手指点 (4/1036) 雾溪之魅 2012-02-16 2012-05-28 10:40:21 by grape_0805
[Gaussian] [已完结]速率常数    ( 1 2 ) (11/1038) 源丽 2012-05-18 2012-05-28 09:46:28 by arsc
[Gaussian] [已完结]求助：如何从理论上分析分子的去质子化能力？ (0/708) A-303 2012-05-25 2012-05-28 09:18:27 by A-303
[Gaussian] 高斯频率计算的问题？ (2/574) 111222000 2012-05-25 2012-05-28 09:17:35 by 111222000
[Gaussian] [已完结]Gaussian 03中PCM模型 Methanol 的 sphere radii 是多少？ (1/303) abing_1981 2012-05-25 2012-05-28 09:17:03 by yy10841010
[Gaussian] [已完结]homo与垂直电离势 (3/1022) kingleaves 2012-05-07 2012-05-28 08:48:31 by guanjiwen
[ChemOff ] [已完结]chemoffice怎么算键能 (0/2484) ychf 2012-05-27 2012-05-28 08:28:17 by ychf
[量化新手 ] 关于反应机理计算的问题集锦+求助 (评阅+5) (9/2147) gebitingqin 2011-10-15 2012-05-28 07:56:50 by ccssioc
[Gaussian] [已完结]IRC只走了几个点就死掉，怎么才可以正常走完 (2/765) aimonkey 2012-05-27 2012-05-27 21:51:24 by aimonkey
[其他] [已完结]求推荐化学软件有前途的课题组    ( 1 2 3 4 ) (34/3039) meishere 2011-09-29 2012-05-27 12:20:57 by summerliehu
[Gaussian] [已完结]Gaussian多基组问题 (4/1158) daniell251 2012-04-23 2012-05-26 10:15:54 by liujiangping
[其他] 与GAUSSIAN有关的两张搞笑图 (5/633) nwwolfchj 2012-05-25 2012-05-26 09:07:59 by gmy1990
[其他] [已完结]origin6.0中想改变曲线的颜色和线性 (7/1802) kellylg 2012-05-24 2012-05-26 07:35:03 by kellylg
[Gaussian] [已完结]优化好的构型重新优化或者算单点能，能量都比之前高 (8/2057) ganyz520 2012-05-24 2012-05-26 00:36:11 by chembetsey
[Gaussian] [已完结]Gaussian环状分子怎么画，谁可以帮我计算下    ( 1 2 ) (12/1736) 549536348 2012-05-17 2012-05-25 23:30:27 by zpppanda111
[Gaussian] 高斯查看轨道的问题？？    ( 1 2 ) (14/987) 111222000 2012-05-24 2012-05-25 19:51:20 by 111222000
[Gaussian] [已完结]高斯能不能计算分子极化率，分子摩尔折射率，分子体积，水合能这些数据，怎样计算    ( 1 2 ) (10/2950) jackson520 2012-05-17 2012-05-25 15:31:54 by oyljw
[Gaussian] [已完结][关贴]gaussian 如何计算团簇态密度DOS (求详尽解答) (2/2518) navyzhang 2012-05-22 2012-05-25 12:47:52 by navyzhang
[NBO/AIM] 【求助】Gennbo 5.0的输入文件 (5/745) sand1314 2010-06-24 2012-05-25 12:43:29 by Tyrael
[Gaussian] [已完结]过渡态QST2总是失败，请帮我看看    ( 1 2 ) (11/2407) 些小 2012-05-21 2012-05-25 10:44:25 by 些小
[Gaussian] [已完结]势能面扫面结果出问题 不明原因 求助 (0/638) quavavav 2012-05-24 2012-05-25 08:47:52 by quavavav
[Gaussian] [已完结]gaussian 09 输入m06-2x出现语法错误 (4/2606) qingjing9 2011-09-10 2012-05-25 08:01:15 by OY_OY
[Gaussian] [已完结][关贴]溶剂化效应和激发态的计算 (0/972) kathy2008 2012-05-24 2012-05-24 20:48:25 by kathy2008
[Gaussian] [已完结]计算溶剂化效应报错。 (1/419) kathy2008 2012-05-24 2012-05-24 20:42:22 by dumbgirl
[Gaussian] [已完结]smd模型能和oniompcm=x联合使用吗？？？？ (0/705) astringent 2012-05-23 2012-05-24 16:01:16 by astringent
[Linux应 ] [已完结]集群mpich2调试出问题mpdboot -n 无法启动 (4/1943) 04nylxb 2012-01-06 2012-05-24 16:00:43 by gmy1990
[Gaussian] [已完结]电子组态相同的单、三重激发态之间是否容易发生系间窜越？ (1/679) 雨晨田木 2012-05-24 2012-05-24 15:49:43 by gmy1990
[Gaussian] [已完结]如何建立tio2团簇模型 (1/777) tandz 2012-05-24 2012-05-24 15:40:49 by gmy1990
[其他] [专家] 深切缅怀计算化学软件中的大loser——Cache (评阅+5) (4/1314) beefly 2012-05-22 2012-05-24 10:33:27 by 小红豆
[Gaussian] [已完结]紧急求助：Gaussian输入问题，两个原子同时使用不同的赝势基组 (5/2014) wcz2008 2012-05-23 2012-05-24 10:09:18 by wcz2008
[量化图形 ] [已完结]晶体结构中化学键连接错误 (5/1315) yxk8712 2012-05-17 2012-05-24 08:30:47 by chilajiao
[Gaussian] 【求助】为什么用IRC分析到不了产物？    ( 1 2 ) (11/2113) yuyu2830 2010-01-30 2012-05-24 08:17:13 by dxjdmy
[Gaussian] 【讨论】什么情况下的虚频进行IRC分析时会发生向前向后都走到同一产物上去的情况 (8/1735) littledwarf 2011-01-17 2012-05-24 08:13:48 by dxjdmy
[Gaussian] [已完结]过渡态优化，iop(1/8=1),能量曲线依然震荡，我还要hold住吗？    ( 1 2 ) (17/3341) beyondjun 2011-11-05 2012-05-24 08:06:10 by dxjdmy
[量化新手 ] 【资源】有用的链接@厦门大学理论化学研究中心 (评阅+10) (8/4705) alexanderp 2011-02-14 2012-05-23 19:34:59 by ytguo123
[ADF/Dal ] [已完结]我的构型两个做出来HOMO LUMO轨道图怎么这种情况。求解释    ( 1 2 ) (11/1882) 婷婷-啦啦 2012-05-07 2012-05-23 17:06:12 by lxmn
[Gaussian] [已完结]关于用TS方法计算过渡态能垒的问题 (4/1642) 2010000174 2012-05-23 2012-05-23 16:20:30 by 2010000174
[Gaussian] IRC出现一个拐点是怎么会事？ (4/560) bond1 2012-05-21 2012-05-23 14:42:53 by bond1
[Linux应 ] 64位 LINUX 软件 CentOS-6.2-x86_64-LiveCD.iso (4/1224) jiajunw04 2012-05-22 2012-05-23 13:15:40 by woxiangfei
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