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[热点] 085600，材料与化工321分求调剂 大馋小子 2026-04-02 刚刚
[量化新手 ] 原子能级怎么划分的?请教 (2/4323) wzh498591128 2011-10-24 2011-10-25 12:23:24 by wzh498591128
[Gaussian] [已完结]用Gaussview建模得Gaussian输入文件时的常量和变量问题 (0/401) zcntydyd 2011-10-25 2011-10-25 12:09:23 by zcntydyd
[Gaussian] [已完结]寻找过渡态出错    ( 1 2 ) (10/1446) happy111839 2011-10-08 2011-10-25 11:17:28 by yxj1986111
[Gaussian] [已完结]Gaussian 运算出错 (1/268) shontao 2011-10-25 2011-10-25 10:55:38 by scottfreedom
[Gaussian] [已完结]计算CASSCF波函数的基组问题 (0/400) lyy880530 2011-10-25 2011-10-25 10:25:23 by lyy880530
[Gaussian] [已完结]qst3找过渡态和设想结果一样但是没有虚频 (9/1672) PBHU 2011-10-24 2011-10-25 09:29:42 by scottfreedom
[Gaussian] [已完结]Gaussian 09在debian testing下面直接段错误 (0/689) bingmou 2011-10-25 2011-10-25 04:54:47 by bingmou
[其他] [关贴]分子里所有的short contact (0/300) tiechong 2011-10-24 2011-10-24 22:45:00 by tiechong
[Gaussian] [已完结]906错误    ( 1 2 ) (10/764) rock0927 2011-09-02 2011-10-24 22:43:38 by 461018249
[NBO/AIM] [已完结]nbo5.0计算nrt出错 (3/926) liuzhengjun0427 2011-10-20 2011-10-24 20:22:09 by vividelife
[其他] [已完结]acidichromic effect是指什么效应啊？ (1/361) 会飞的种子 2011-10-24 2011-10-24 19:55:48 by yalefield
[Gaussian] [已完结]C-S键优化问题 (0/495) xjyuefan 2011-10-24 2011-10-24 19:18:32 by xjyuefan
[Gaussian] [已完结]高斯激发态输出图像 (1/277) 医无止境 2011-10-24 2011-10-24 17:03:36 by 医无止境
[Gaussian] [已完结]计算相互作用能出错！！l401.exe 错误 (0/509) hou_j_h 2011-10-24 2011-10-24 15:17:50 by hou_j_h
[Gaussian] [已完结]G03 opt 出错 (4/592) 461018249 2011-10-20 2011-10-24 14:22:55 by 461018249
[Gaussian] [已完结]G03 LOG文件出现？ (0/186) 461018249 2011-10-24 2011-10-24 10:52:17 by 461018249
[Gaussian] [已完结]优化完，算BSSE时候出现502错误，怎么回事 (4/713) wynli 2011-10-20 2011-10-24 10:10:50 by wynli
[其他] [已完结]单线态，三线态与LUMO轨道间的相互作用 (2/1236) 会飞的种子 2011-10-23 2011-10-24 09:38:21 by 会飞的种子
[Gaussian] [已完结]求分子O-H解离焓? (2/1219) zenghua63 2011-06-21 2011-10-24 08:51:58 by zenghua63
[Gaussian] 求助一个gaussian问题 (2/370) zzazz 2011-10-22 2011-10-24 08:40:19 by 惜汕
[Gaussian] [已完结]高斯优化Cu2(php)2(H2O)2(ClO4)](ClO4)(H2O)出错 (1/335) zch_86918 2011-10-19 2011-10-24 00:18:15 by tacchem
[Gaussian] 【求助】gaussian运行出错 (5/1426) lyy880530 2010-10-16 2011-10-23 23:51:23 by lenienter
[ADF/Dal ] [已完结]求ADF输出文件的说明 (3/1238) slay3 2011-05-26 2011-10-23 22:50:32 by beefly
[量化新手 ] [已完结]求助：如何将输出文件转化为分子轨道及HOMO和LUMO 求简单文字攻略步骤 (9/2277) yangliutao 2011-10-17 2011-10-23 22:11:57 by xm-xi
[Gaussian] [已完结]安装g03出错 (3/1152) xiaojun2010 2011-10-22 2011-10-23 14:55:02 by xiaojun2010
[ADF/Dal ] [已完结]ADF计算方法和基组的选择 (3/1195) handsome_yj 2011-08-30 2011-10-23 14:20:04 by cindylove
[Gaussian] [已完结]研究溶剂效应出现虚频问题，请教各位大虾指点 (9/1552) 饭饭316 2011-10-07 2011-10-23 13:18:30 by 饭饭316
[NBO/AIM] [已完结]Orbital of natural bond? (2/559) dewpoint 2011-06-09 2011-10-23 10:24:13 by emmaxue
[Gaussian] [已完结]计算电离势出错，请高手帮忙解决一下 (4/847) cug_zhang 2011-10-19 2011-10-23 07:21:06 by wangth0921
[其他] [已完结]分子稳定性与非谐振效应 (2/553) 李倩1986 2011-10-16 2011-10-23 07:12:50 by wangth0921
[量化图形 ] gaussview画HOMO出错 (2/507) 568268771 2011-10-19 2011-10-22 23:01:27 by 卢静
[Gaussian] CCSD（T）算能量需要的最低配置 (2/439) cxc521 2011-10-22 2011-10-22 22:33:33 by hairan
[Gaussian] [已完结]各位大侠请问在GaussianView中如何选取部分原子 (2/4413) woxiangfei 2011-10-21 2011-10-22 16:58:24 by liuzhengjun0427
[Linux应 ] [已完结]ubuntu10.04的lst版本有多大？714M的安装盘包含了所有常用的驱动吗？ (0/391) 寒雨人生 2011-10-22 2011-10-22 12:37:04 by 寒雨人生
[Gamess/ ] [已完结]请教：算C101H204S2的优化结构，该用什么BASIS (0/261) fwang2011 2011-10-22 2011-10-22 11:20:22 by fwang2011
[其他] [已完结]急需：双金属分子CoV 或CoV-的实验值或理论值 (2/397) jujiao201060 2011-10-21 2011-10-21 22:16:19 by beefly
[Gaussian] [已完结]寻找过渡态有两个比较大的虚频 (1/366) chemistryxrw 2011-10-08 2011-10-21 19:41:59 by 一起来化学
[Gaussian] [已完结]在centos5.4下运行高斯到 l301 就不给往下做，怎么回事？ (3/885) vallen 2011-10-20 2011-10-21 16:51:59 by vallen
[Gaussian] [已完结]稀土配合物计算 (1/702) liuyanzhu_79 2011-10-21 2011-10-21 13:49:29 by abbott
[ChemOff ] [已完结]chem3D碳碳单键旋转 (2/4935) ldzh0531 2011-10-20 2011-10-21 12:43:08 by ldzh0531
[Gaussian] [已完结]GaussView5.0打开文件出错 (1/509) liuyusuc 2011-10-20 2011-10-21 09:54:24 by jiewei
[Gaussian] [已完结]含稀土元素Dy的化合物要用什么基组进行优化 (1/394) liuyanzhu_79 2011-10-20 2011-10-21 09:15:05 by manson1998
[其他] [已完结]紧急求助！！！ (6/751) convenient 2011-10-17 2011-10-20 23:05:55 by manson1998
[量化新手 ] [已完结]吸收光谱图可以做什么性质 (1/383) 会飞的种子 2011-10-20 2011-10-20 21:07:00 by 小红豆
[Gaussian] [已完结]用Molekel作静电势能图时，为什么有的文件可以打开，有的不能打开？ (0/286) 604758762 2011-10-20 2011-10-20 16:37:01 by 604758762
[Gaussian] [已完结][关贴]如何用GaussView画静电势能图 (1/2382) 604758762 2011-10-20 2011-10-20 16:32:52 by 461018249
[其他] [已完结]polyrate算动力学 继续求助 (2/351) rock0927 2011-10-18 2011-10-20 14:28:15 by rock0927
[Gaussian] 【讨论】Gaussian03 基态为开壳层的TDDFT 激发态计疑问？ (2/1368) nwwolfchj 2010-11-17 2011-10-20 11:08:42 by kent1022
[Gaussian] [已完结]用CentOS系统计算高斯怎么这么慢？ (4/1091) voleyes 2011-10-17 2011-10-20 10:44:52 by abbott
[Turbomo ] [已完结]gbw文件怎样画前线分子轨道 (1/733) wzmn-1987 2011-10-20 2011-10-20 10:23:37 by lihb734
[Gaussian] 二级微扰能 (1/932) 568268771 2011-10-17 2011-10-20 09:20:15 by chaowen1314
[量化图形 ] [已完结]Gaussian View 输入计算问题 (2/428) 科研小菜 2011-10-19 2011-10-20 09:06:32 by 科研小菜
[Gaussian] 【求助】ONIOM的一个细节问题 (1/417) sunzhiguo 2010-12-02 2011-10-20 08:37:14 by ntrip
[其他] [已完结]电子云密度比较（噻吩、甲苯、环己烯） (2/2030) 辛巴归来 2011-10-18 2011-10-20 08:30:24 by 辛巴归来
[Gaussian] [已完结]oniom--amber输入文件中电荷 (1/803) astringent 2011-10-17 2011-10-20 08:29:57 by ntrip
[其他] [已完结]一个简单的问题 (3/388) 书万里 2011-10-18 2011-10-19 23:31:09 by 书万里
[量化新手 ] [已完结]计算拉曼谱的时候，强度太高超过高斯默认输出最大值怎么办？ (1/384) 独唱团 2011-10-19 2011-10-19 21:27:58 by beefly
[Gaussian] [已完结]急！要断电了！如何中断gauss，然后接着计算 (2/1468) Illusionist 2011-10-19 2011-10-19 20:32:45 by cug_zhang
[Gaussian] 【求助】寻找SN2过渡态中遇到的一些问题 (6/1995) 20928140 2010-11-26 2011-10-19 18:37:48 by scottfreedom
[Gaussian] [已完结]请教我算opt 怎么算都是错 请大家看我输入文件哪儿错了呢    ( 1 2 ) (10/1261) wynli 2011-10-17 2011-10-19 16:37:08 by 我是丫头
[Turbomo ] 【求助】Orca 2.8的一个计算赝势的例子报错    ( 1 2 ) (12/2177) ghcacj 2010-10-11 2011-10-19 16:29:49 by ghcacj
[Gaussian] 请问哪位大侠用G03计算过碳纳米管。请回帖请教几个问题~ (1/350) listarstar 2011-10-19 2011-10-19 15:28:46 by zhou2009
[Gaussian] 焓变结果 (0/404) 568268771 2011-10-18 2011-10-19 15:27:08 by 568268771
[ChemOff ] [已完结]我想怎样让两个分子（每个分子35个原子左右）通过氢键结合成双聚体 (0/349) lplunanjing 2011-10-19 2011-10-19 15:26:41 by lplunanjing
[Gaussian] [已完结]GGA关键字 (0/229) lyy880530 2011-10-19 2011-10-19 15:24:29 by lyy880530
[Gaussian] [已完结]GAUSSIAN怎么计算overlap matrix？    ( 1 2 3 4 ) (31/2405) 贺仪 2011-10-17 2011-10-19 14:44:44 by 贺仪
[Gaussian] [已完结]被审稿人问到全局优化 (3/789) shenhaige 2011-10-18 2011-10-19 14:33:31 by springxa
[Gaussian] GView5.08 CConnectionGFCHK:: 错误 (4/2717) xiaozufeng 2011-10-19 2011-10-19 13:46:00 by xiaozufeng
[Gaussian] [已完结]服务器用塔式的好，还是机架式的好？ (6/1448) voleyes 2011-10-14 2011-10-19 13:22:46 by swingswing
[量化新手 ] [已完结]关于反应机理的研究，多大体系是极限？ (9/970) gebitingqin 2011-10-16 2011-10-19 12:00:34 by yongleli
[Gaussian] [已完结]gaussian如何算开壳单重态 (1/671) lwei7336 2011-10-19 2011-10-19 10:35:00 by zmcommon
[其他] [已完结]求通讯作者邮箱 (0/242) 秦健萍 2011-10-19 2011-10-19 10:19:50 by 秦健萍
[量化新手 ] [已完结]polyrate中关键字TOR与TOROPT的输入 (8/1563) llhhvhnh 2011-06-17 2011-10-19 09:42:45 by xjiao
[Gaussian] 【求助】为什么相同的输入结构和计算方法在G03中可以运行，在G09就报错啊？    ( 1 2 ) (10/1699) wangrong6758 2010-06-24 2011-10-18 22:38:20 by xiaowandouer
[Gaussian] [已完结]为什么我两次二面角扫描的结果不同？ (6/1595) tianozhou 2011-10-17 2011-10-18 22:26:25 by tianozhou
[Gaussian] gaussian 固定构型计算 (6/866) zhufayan 2011-10-17 2011-10-18 21:19:11 by kent1022
[其他] [已完结][关贴]归一化波函数与未归一化波函数的关系 (2/907) lyw867 2011-10-17 2011-10-18 14:37:19 by scottfreedom
[其他] [已完结]某个激发态的垂直绝热的电离势    ( 1 2 ) (11/1569) lilier 2011-10-13 2011-10-18 09:09:55 by wangth0921
[Linux应 ] [专家] 各位大侠，帮忙看看小弟的nwchem为啥编译不出 (2/911) 卡开发发 2011-10-15 2011-10-18 08:54:33 by wuy069
[Gaussian] [已完结]求助关于过渡金属原子的密里根电荷分析问题 (3/1126) 紫色雅典娜 2011-10-17 2011-10-18 00:51:49 by beefly
[Gaussian] [已完结]求助 ：gaussian (1/349) gaozhiwei1975 2011-10-17 2011-10-17 23:38:41 by scottfreedom
[Gaussian] [已完结]请教：Guess03中SCan关键词的使用 (4/1122) cmtang8351 2011-06-12 2011-10-17 19:10:13 by emmaxue
[Gaussian] [已完结]我的输出文件中是不是出错了 (1/312) lplunanjing 2011-10-17 2011-10-17 16:56:46 by zln1987
[量化新手 ] [已完结]磁性和非线性的关系 (2/438) 求学者@凤子 2011-09-14 2011-10-17 16:41:12 by 求学者@凤子
[Gaussian] [已完结]IRC输入文件的编写 (2/1270) XYLF 2011-05-05 2011-10-17 16:10:35 by emmaxue
[Gaussian] [已完结]求量子计算部分翻译 (0/281) devsts 2011-10-17 2011-10-17 11:24:11 by devsts
[量化新手 ] [已完结]电子轨道能级 (0/372) taoyijie 2011-10-17 2011-10-17 09:47:16 by taoyijie
[NBO/AIM] [已完结]Bonding energy 如何计算，怎么看 (0/1413) chaowen1314 2011-10-17 2011-10-17 09:21:08 by chaowen1314
[Gaussian] [已完结]运行gaussian时出错怎么回事啊 (0/177) xixi1007 2011-10-17 2011-10-17 09:13:24 by xixi1007
[其他] [已完结]量子限域效应 (0/1033) dongguohui 2011-10-15 2011-10-17 09:08:39 by dongguohui
[Gaussian] [已完结]对于Redundant Coordinate Editor选项的疑问 (0/1171) scottfreedom 2011-10-15 2011-10-17 09:07:01 by scottfreedom
[其他] [已完结]VMC的程序 (0/235) chenmin0373 2011-10-15 2011-10-17 09:06:29 by chenmin0373
[Gaussian] [已完结]蛋白的正负电荷中心计算问题 (0/581) lihaohoney 2011-10-16 2011-10-17 09:03:46 by lihaohoney
[Gaussian] [已完结]请帮忙看一下输入文件该如何表示电荷的正负以及Gaussview如何画盐类化合物 (0/3006) lorna639 2011-10-16 2011-10-17 09:03:23 by lorna639
[Gaussian] [已完结]关于IRC的计算 (1/678) scottfreedom 2011-10-16 2011-10-17 00:16:55 by dreamyeye
[Gaussian] [已完结]急！急！急！高斯计算加溶剂化的问题！！！ (1/300) haiyanzou 2011-10-14 2011-10-16 13:11:20 by hlq3175
[ChemOff ] [已完结]chembiooffice计算量化参数 (2/682) 大板砖照脸拍 2011-10-15 2011-10-16 13:09:51 by 大板砖照脸拍
[其他] 【转发】【重要规定】除《文献互助区》外，其他区，严禁进行任何科研书籍、文献的互助 (0/239) zzy870720z 2011-10-16 2011-10-16 09:40:04 by zzy870720z
[Gaussian] 【求助】过渡态金属化合物优化问题？比如三氯化铁    ( 1 2 ) (12/1773) 马丁林 2010-06-22 2011-10-16 00:25:16 by beefly
[Gaussian] 【求助】有研究带有分子筛的反应的反应机理的吗？ (4/456) happy111839 2010-11-14 2011-10-15 23:22:37 by gebitingqin
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