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[热点] 2024 - Chemistry and Pharmacology of Drug Discovery asymmsyn 2026-01-19 刚刚
[ADF/Dal ] [已完结]ADF计算方法和基组的选择 (3/1151) 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 (9/1481) 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? (2/534) 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 (4/786) 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 (2/526) 李倩1986 2011-10-16 2011-10-23 07:12:50 by wangth0921
[Gaussian] [已完结]各位大侠请问在GaussianView中如何选取部分原子 (2/4378) 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？ (0/381) 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 (0/246) 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 (2/370) 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 (1/345) 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？ (3/839) vallen 2011-10-20 2011-10-21 16:51:59 by vallen
[Gaussian] [已完结]稀土配合物计算 (1/687) liuyanzhu_79 2011-10-21 2011-10-21 13:49:29 by abbott
[ChemOff ] [已完结]chem3D碳碳单键旋转 (2/4904) ldzh0531 2011-10-20 2011-10-21 12:43:08 by ldzh0531
[Gaussian] [已完结]GaussView5.0打开文件出错 (1/483) 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 (1/381) liuyanzhu_79 2011-10-20 2011-10-21 09:15:05 by manson1998
[其他] [已完结]紧急求助！！！ (6/680) 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 (1/362) 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？ (0/278) 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 (1/2337) 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 (2/329) rock0927 2011-10-18 2011-10-20 14:28:15 by rock0927
[Gaussian] [已完结]用CentOS系统计算高斯怎么这么慢？ (4/1044) 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 (1/714) wzmn-1987 2011-10-20 2011-10-20 10:23:37 by lihb734
[量化图形 ] [已完结]Gaussian View 输入计算问题 (2/399) 科研小菜 2011-10-19 2011-10-20 09:06:32 by 科研小菜
[其他] [已完结]电子云密度比较（噻吩、甲苯、环己烯） (2/2004) 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 (1/786) astringent 2011-10-17 2011-10-20 08:29:57 by ntrip
[其他] [已完结]一个简单的问题 (3/345) 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？ (1/350) 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 (2/1440) Illusionist 2011-10-19 2011-10-19 20:32:45 by cug_zhang
[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 ) (10/1168) wynli 2011-10-17 2011-10-19 16:37:08 by 我是丫头
[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 (0/341) lplunanjing 2011-10-19 2011-10-19 15:26:41 by lplunanjing
[Gaussian] [已完结]GGA关键字 (0/221) 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 ) (31/2263) 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 (3/752) shenhaige 2011-10-18 2011-10-19 14:33:31 by springxa
[Gaussian] [已完结]服务器用塔式的好，还是机架式的好？ (6/1352) 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？ (9/913) 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 (1/652) lwei7336 2011-10-19 2011-10-19 10:35:00 by zmcommon
[其他] [已完结]求通讯作者邮箱 (0/229) 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 (8/1448) llhhvhnh 2011-06-17 2011-10-19 09:42:45 by xjiao
[Gaussian] [已完结]为什么我两次二面角扫描的结果不同？ (6/1447) tianozhou 2011-10-17 2011-10-18 22:26:25 by tianozhou
[其他] [已完结][关贴]归一化波函数与未归一化波函数的关系 (2/874) 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 ) (11/1438) lilier 2011-10-13 2011-10-18 09:09:55 by wangth0921
[Gaussian] [已完结]求助关于过渡金属原子的密里根电荷分析问题 (3/1061) 紫色雅典娜 2011-10-17 2011-10-18 00:51:49 by beefly
[Gaussian] [已完结]求助 ：gaussian (1/338) 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 (4/1055) 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 (1/289) 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 (2/407) 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 (2/1241) 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 (0/270) 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 (0/360) 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 (0/1401) 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 (0/169) xixi1007 2011-10-17 2011-10-17 09:13:24 by xixi1007
[其他] [已完结]量子限域效应 (0/1006) 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 (0/1156) scottfreedom 2011-10-15 2011-10-17 09:07:01 by scottfreedom
[其他] [已完结]VMC的程序 (0/216) 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 (0/556) 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 (0/2970) lorna639 2011-10-16 2011-10-17 09:03:23 by lorna639
[Gaussian] [已完结]关于IRC的计算 (1/653) 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！！！ (1/293) haiyanzou 2011-10-14 2011-10-16 13:11:20 by hlq3175
[ChemOff ] [已完结]chembiooffice计算量化参数 (2/656) 大板砖照脸拍 2011-10-15 2011-10-16 13:09:51 by 大板砖照脸拍
[Gaussian] [已完结]#2070出错中断~~~求助 (2/399) zzti314 2011-10-15 2011-10-15 16:17:56 by abbott
[Gaussian] [已完结]GaussView3.07版保存乙腈时出错！重装后还是出错。请求帮助解决办法。 (2/303) lanquan 2011-10-11 2011-10-15 10:42:23 by lanquan
[Gaussian] [已完结]Gauss03中是不是可以在X,Y,Z三个方向上同时加电场进行计算？ (1/504) cmtang8351 2011-10-14 2011-10-15 06:37:48 by epson009
[Gaussian] [已完结]求助：请问现在高斯计算的热点在哪呀，哪位大侠能告诉呀 (9/1590) woxiangfei 2011-10-09 2011-10-14 23:31:11 by woxiangfei
[Gaussian] [已完结]polyrate输入文件fu40中的vvalue是代表什么能量 (4/813) PBHU 2011-10-13 2011-10-14 21:33:55 by PBHU
[NBO/AIM] [已完结]NBO输出解析 (1/462) 会飞的种子 2011-10-14 2011-10-14 19:36:01 by luolun2008
[Gaussian] [已完结]关于高斯计算用的服务器内存的选择 (4/1447) voleyes 2011-10-14 2011-10-14 12:52:19 by springxa
[HyperCh ] [已完结][关贴]求助用HyperChem计算一个有机分子的各项参数 (0/791) 学员uBZzff 2011-10-14 2011-10-14 11:08:49 by 一米阳光yzw
[Gaussian] [已完结]关于计算电离能的一点疑问 (2/802) cug_zhang 2011-10-13 2011-10-14 08:42:29 by wangth0921
[Linux应 ] [已完结]运行任务Killed (6/1303) xj544 2011-06-30 2011-10-14 08:36:22 by xj544
[Gaussian] [已完结]高斯优化，为啥不收敛？ (3/858) emmaxue 2011-10-12 2011-10-14 08:28:18 by manson1998
[Gaussian] [已完结]Density-of-states spectra（DOS）该怎么算？ (3/1405) A-303 2011-10-12 2011-10-13 23:47:19 by meteoric30
[Gaussian] [已完结]Gaussian几何优化后的键长不合理    ( 1 2 3 4 5 ) (41/3256) jianqin 2011-07-15 2011-10-13 14:24:54 by yzwyxnb
[量化新手 ] [已完结]Gaussview构建结构 (6/1323) zangnaduoduo 2011-10-12 2011-10-13 11:08:56 by zangnaduoduo
[Gaussian] [已完结]Cubegen 命令使用不对 (3/2091) 1a1a11a 2011-10-12 2011-10-13 09:14:51 by zhou2009
[Gaussian] [已完结]求助：gaussian算NBO时候，出现提示severer error message # 2070 (2/3407) wynli 2011-10-12 2011-10-13 08:39:49 by wynli
[Gaussian] [已完结]高斯计算，买服务器的疑问 (4/1175) vallen 2011-10-12 2011-10-12 22:53:08 by hairan
[量化新手 ] [已完结]Band Gap 和 HOMO-LUMO Gap的区别在哪里？ (1/1035) lywiailyw 2011-10-09 2011-10-12 21:29:03 by 小虫迷
[其他] [已完结]量子化学考博参考资料及试题 (0/405) wxb711320 2011-10-12 2011-10-12 18:29:05 by wxb711320
[Gaussian] [已完结]求高斯输出文件中得到各个键的力常数的easyinp和shrink程序 (1/569) abin007 2011-10-10 2011-10-12 16:24:15 by budgerigar
[Gaussian] [已完结]请求大家发给我一份g03e01-linux 64位的gaussian软件 (8/1344) budgerigar 2011-10-07 2011-10-12 16:18:11 by budgerigar
[Gaussian] [已完结]windows下高斯批处理batch第一个任务失败后怎么继续运行？ (1/541) vallen 2011-10-12 2011-10-12 11:13:23 by 冬天里的骄阳
[Gaussian] [已完结]高斯在双路服务器下并行需要装linda吗？ (5/848) vallen 2011-10-10 2011-10-12 08:58:01 by yqzhang6518
[Molpro/ ] [已完结][关贴]Dissociation energy for the ground state of AlO from true potential energy curve (1/366) 郎建华 2011-10-11 2011-10-11 21:52:25 by physics7778
[Gaussian] [已完结]Gaussian中的半经验方法和MM方法 (2/1829) helitrope 2011-09-25 2011-10-11 21:30:51 by beefly
[Gaussian] [已完结]高斯中有关亲水疏水结合能问题 (0/653) xiaowuxian 2011-10-11 2011-10-11 16:27:30 by xiaowuxian
[Gaussian] [已完结]想问下GUASSIAN里cpcm，sci-pcm，ipcm模型之间的差别 (0/1578) 饭饭316 2011-10-11 2011-10-11 16:19:50 by 饭饭316
[Gaussian] [已完结]Gview画结构输入Gaussian进行结构优化怎么结构没有明显的变化？ (3/1315) sprinaiv 2011-09-28 2011-10-11 15:27:06 by sprinaiv
[ADF/Dal ] [已完结]范德瓦尔斯力-密度泛函（Van der Waals density functional） (6/2394) gjh123 2011-10-08 2011-10-11 13:35:10 by 043114076
[Gaussian] [已完结]求助crcl2和crcl3自旋多重度问题 (1/971) sdu_x 2011-10-10 2011-10-11 00:32:17 by beefly
[量化新手 ] [已完结]寻求帮助，给予指点 (1/255) qshwyz 2011-10-10 2011-10-10 22:59:47 by liyb-cas
[其他] [已完结][关贴]分子动力学直径 (0/1758) tcmtang2001 2011-10-09 2011-10-10 22:04:25 by tcmtang2001
[Gaussian] [已完结]求救 啊 (0/173) 熊猫宝贝 2011-10-10 2011-10-10 20:58:10 by 熊猫宝贝
[量化新手 ] [已完结]如何通过能量的Boltzman统计平均计算出分子的性质？    ( 1 2 ) (11/1200) rxqcpu 2011-10-01 2011-10-10 20:05:46 by rxqcpu
[Gaussian] [已完结]计算复合物能量高于两个单体能量之和怎么办？ (3/544) seastar858 2011-10-08 2011-10-10 17:09:53 by wangth0921
[Gaussian] [已完结]一个弱弱的关于gaussian的问题 (0/314) cucina_hu 2011-10-10 2011-10-10 17:03:26 by cucina_hu
[Gaussian] [已完结]反应平衡常数 与 反应速率常数 (5/1985) biaoxuetj 2011-10-07 2011-10-10 15:32:21 by biaoxuetj
[Gaussian] [已完结][关贴]文献 (0/187) 李倩1986 2011-10-10 2011-10-10 11:17:01 by 李倩1986
[Gaussian] [已完结]阴阳离子间是不是还存在着O-H氢键，请问怎么用Gaussian能看出来 (4/1154) 人生如曲 2011-10-06 2011-10-10 09:23:18 by qianyang
[Gaussian] [已完结]紧急求助!!! (1/350) yuanwei0007 2011-10-09 2011-10-09 21:38:07 by 小红豆
[Turbomo ] [已完结]ORCA中辅助基组的问题--双辅助基组是否增加计算精度？ (0/1128) jianqin 2011-10-09 2011-10-09 21:36:26 by jianqin
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