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[热点] 26申博 ShenNann 2026-01-22 刚刚
[Gaussian] [已完结]自学求助输入文件,谢谢 (8/1797) lengyuye10 2013-10-18 2013-11-02 08:36:09 by 枪下游魂
[Gaussian] [已完结]计算得到的能量跟温度的关系~ (1/736) marson 2013-11-01 2013-11-02 05:48:46 by virtualzx
[Gaussian] [已完结]Gview 模拟出的LUMO轨道电子云只分布在对称分子的一半区域 (1/517) 张浩可 2013-10-30 2013-11-01 23:07:02 by gmy1990
[其他] [已完结]菜鸟求助 请问这个应该从哪里入手算呢? (2/413) blackesmile 2013-10-31 2013-11-01 21:51:24 by blackesmile
[Gaussian] [已完结]关于G09计算的极化率的比较 (3/2023) suosuosky 2013-10-29 2013-11-01 20:17:05 by beefly
[其他] 请问2013年有什么量子化学会议? (6/1520) major016 2013-03-03 2013-11-01 18:29:17 by xixiuyanyang
[Gaussian] [已完结]用gaussian view打开优化结果问题 (4/1628) xuemeng111 2013-10-12 2013-11-01 14:21:09 by lyjoy
[量化新手 ] [已完结]用高斯软件怎么模拟反应过程 (9/3314) 1148404015 2013-10-29 2013-11-01 12:48:48 by 1148404015
[Gaussian] 【求助】TDDFT 吸收光谱的最大吸收峰 (1/573) sunhaitao 2010-08-23 2013-11-01 12:47:03 by lyjoy
[Gaussian] [已完结][关贴]这是什么情况:Gview画分子结构不能旋转,每次旋转Gview就崩溃。 (7/1687) 张100730227 2013-10-31 2013-11-01 12:41:13 by 张100730227
[Gaussian] [已完结]新手求助,高斯计算出现问题~    ( 1 2 3 ) (22/3087) madelineli 2013-10-31 2013-11-01 11:17:36 by 枪下游魂
[Gaussian] [已完结]求一个可以在i686,也就是ia32的CUP上使用的gaussian09    ( 1 2 ) (10/2050) ddr6021023 2011-09-27 2013-11-01 11:12:25 by lyjoy
[量化图形 ] 请问gview中分子轨道空间分布显示不完全是怎么回事 (13/1481) 绍敏郡主 2013-10-24 2013-11-01 10:41:53 by xjyuefan
[Gaussian] [已完结]高斯中两个任务一起算 (5/2268) pq33714 2013-10-31 2013-11-01 09:43:11 by 枪下游魂
[Gaussian] [已完结]在用Gaussian计算时,如何把优化后的结构和坐标用到下一步计算中 (3/1013) pq33714 2013-10-31 2013-11-01 09:32:14 by pq33714
[Gaussian] [已完结]如何TD计算得到吸收光谱 (2/314) pq33714 2013-10-17 2013-11-01 09:27:56 by pq33714
[Gaussian] 【求助】求一个32位的linux gaussian 03 (9/1596) yyx19840628 2010-01-04 2013-11-01 06:32:37 by xiemeng101
[Gaussian] [已完结]gaussian频率修正系数 (6/723) Tracyxi 2013-10-23 2013-10-31 22:52:24 by 良衍写意2011
[Gaussian] [已完结]tddft做优化,convergence failed    ( 1 2 ) (12/1616) 太妃糖么么 2013-10-22 2013-10-31 21:30:18 by 太妃糖么么
[量化图形 ] chemcraft key, 拷贝粘贴即可 (0/2153) kekexili_08 2013-10-31 2013-10-31 20:16:52 by kekexili_08
[ChemOff ] [已完结]chemoffice新手,求教问题 (2/1387) madelineli 2013-10-31 2013-10-31 14:59:34 by madelineli
[NBO/AIM] [已完结]NBO正常结束但是没有分析结果    ( 1 2 ) (11/1706) 残剑无痕 2013-10-28 2013-10-31 14:45:51 by 残剑无痕
[ChemOff ] [已完结]关于MOPAC2009在安装入ChemBio 3D的问题 (6/2012) xiaoxiao1990 2012-03-07 2013-10-31 14:33:23 by zuojiao0218
[Gaussian] [已完结]求助:请问MP2计算团簇到底哪个才是体系的能量? (5/1149) suosuosky 2013-10-30 2013-10-31 14:29:55 by suosuosky
[Gaussian] [已完结]二重态分子吸收光谱计算用什么方法? (6/1529) 172304 2013-10-30 2013-10-31 13:39:50 by wangf44
[Gaussian] [已完结]dft开壳层分子优化结果请教: (3/1014) 172304 2013-10-30 2013-10-31 13:35:21 by wangf44
[Gaussian] [已完结]两种产物区域选择性的决速步判断 (5/1362) 快乐至上7868 2013-10-30 2013-10-31 10:57:04 by boylc789
[Gaussian] [已完结]分子优化 (5/490) 大家一起来 2013-10-30 2013-10-31 08:59:48 by scx235
[Gaussian] 【求助】Gaussian计算完后能量看哪个值啊?    ( 1 2 3 ) (23/7738) hustzju 2010-06-25 2013-10-31 06:29:56 by caowei0107
[Gaussian] [已完结]关于计算出来的CD图谱的紫外矫正 (8/1193) songweiwu 2013-08-15 2013-10-30 21:16:06 by chzhbin
[Gaussian] [已完结]高斯输出文件中detaE detaH如何得到 (2/688) 易晶2013 2013-10-29 2013-10-30 20:28:59 by 易晶2013
[Gaussian] [已完结]求助:优化弱相互作用的团簇构型的S1态应该使用什么方法?    ( 1 2 ) (12/1769) suosuosky 2013-10-23 2013-10-30 16:28:40 by suosuosky
[Gaussian] [已完结]出错 求解决方案 (5/1883) 027wit 2012-08-08 2013-10-30 15:30:49 by yqy86
[Gaussian] [已完结]gauss计算的频率是简正模式吗?那红外光谱怎么得到的?    ( 1 2 ) (11/2884) 春华秋实2020 2013-10-28 2013-10-30 15:12:45 by xiusang
[其他] Terachem 1.50k (2/1381) cavediger 2013-04-13 2013-10-30 12:59:54 by PowerPaul
[Gaussian] [已完结]轨道能隙 (2/681) lcl19870223 2013-10-30 2013-10-30 11:17:25 by fubest
[Gaussian] [已完结]激发态优化 (5/963) 喻儿在线 2013-10-29 2013-10-30 11:08:55 by 喻儿在线
[Gaussian] [已完结]关于不同金属取代的MOF!!!急求!!! (3/1158) haoguoyu 2013-10-28 2013-10-30 11:04:52 by Voland
[Gaussian] [已完结]formchk用不了,显示killed (2/1025) 毛毛虫_ 2013-10-25 2013-10-30 10:04:55 by 毛毛虫_
[Gaussian] [已完结]氢转移反应的BSSE (2/479) shobuu 2013-07-04 2013-10-30 07:58:28 by marson
[其他] 请问有人用avogadro吗,我的老是闪退 (8/1585) 绍敏郡主 2013-10-27 2013-10-29 13:42:50 by 绍敏郡主
[其他] [已完结]想问一下共价键形成的一些问题 (4/1004) y118135 2013-10-27 2013-10-29 11:13:27 by lishijunzong
[Molpro/ ] multi-state CASPT2和MRCI能同时解不同对称性不同自旋态不? (3/855) tiechong 2013-10-27 2013-10-29 08:48:17 by tiechong
[Gamess/ ] 休闲一下 打开gamess的官网一下看到亮点!    ( 1 2 ) (13/2581) 贺仪 2013-10-24 2013-10-28 15:22:28 by minmin_0082003
[其他] 实验 (3/474) sq1234 2013-10-27 2013-10-28 12:04:40 by ptf6
[Gaussian] [已完结]NTO出错 (9/1740) 732749120 2013-10-26 2013-10-28 11:06:12 by 枪下游魂
[Gaussian] [已完结]求高斯软件在环境问题中的应用 (8/1585) 精英崛起 2013-10-26 2013-10-27 23:21:58 by dyhemei
[Gaussian] [已完结]the energy gap of LUMO and LOMO (8/1334) appletree 2013-10-23 2013-10-27 20:31:28 by appletree
[Gaussian] [已完结]spin density and MOs (3/621) ivylxjlove 2013-10-26 2013-10-27 19:36:26 by marson
[其他] 关于量化 (2/327) sq1234 2013-10-26 2013-10-27 00:19:49 by AuAgCu
[量化图形 ] gabedit无法导出高质量图片吗 (7/849) 绍敏郡主 2013-10-26 2013-10-26 23:27:34 by 绍敏郡主
[其他] [已完结]什么软件可以计算出 分子中原子的几何位置呀?(原子坐标数据) (5/1383) 漓岫华客 2013-10-25 2013-10-26 19:46:48 by fubest
[Gaussian] [已完结]请问在高斯官网上求助时可以添加附件吗 (6/741) 左边_在左边 2013-10-21 2013-10-26 14:54:07 by 左边_在左边
[量化新手 ] 【求助】Linux 安装    ( 1 2 ) (17/1952) 学员pSVmfp 2010-06-11 2013-10-26 09:11:51 by xiemeng101
[Gaussian] [已完结]激发态chk文件基础上怎么计算NTO (1/510) 1126229577 2013-10-26 2013-10-26 08:38:59 by 1126229577
[Linux应 ] [已完结]让自己的window系统电脑链接另一台linux服务器,需要设置路由信息,但是不会~ (7/1233) 蠢蠢欲动 2013-10-24 2013-10-25 17:34:26 by stevenkkk
[Gaussian] 一个Shell脚本用于提取TD输出结果中的跃迁能、波长、振子强度 (3/733) 思雨G十年 2013-10-23 2013-10-25 10:25:08 by tangsw911
[Gaussian] [已完结]50个原子做M06几乎不可能啊 (8/787) ryxiao 2013-10-22 2013-10-25 08:31:26 by lishijunzong
[Gaussian] 【求助】谁给个gauss view的链接 (2/453) kingoywm 2011-03-31 2013-10-25 08:05:07 by 天行者的信仰
[其他] [已完结]如何将两个分子组合到一起,其中一个分子存在多种组态(可追加金币) (4/1183) wucx1234 2013-10-17 2013-10-25 07:50:50 by ggdh
[Molpro/ ] [已完结]Molcas 高对称性分子 CASSCF方法下输入文件如何写 (2/820) 思雨G十年 2013-09-28 2013-10-25 07:30:50 by 思雨G十年
[Molpro/ ] [已完结]关于rasscf.molden文件 (1/554) xokcsgy 2013-07-25 2013-10-24 22:36:00 by gmy1990
[量化新手 ] [已完结]已知一化学物的homo,lumo,怎样计算它在水溶液中的电极电势 (0/607) 川仔猫 2013-10-24 2013-10-24 16:11:13 by 川仔猫
[量化新手 ] [已完结]量子化学考研 (9/3391) 太子长琴 2012-01-15 2013-10-24 12:56:48 by 卡开发发
[NBO/AIM] [已完结][关贴]键级分析的问题 (3/586) ter20 2013-10-23 2013-10-24 10:56:22 by ter20
[其他] [已完结]关于kcal和kcal/mol的换算 (2/5787) pielang 2013-10-23 2013-10-24 07:13:38 by 枪下游魂
[Gaussian] [已完结]Error termination via Lnk1e in /home/program//g09/l913.exe 怎么解决? (0/3435) 每天学一点 2013-10-23 2013-10-23 22:22:08 by 每天学一点
[Gaussian] [已完结]怎么优化氘代甲烷 (3/1119) 量化游击队 2013-10-22 2013-10-23 18:18:41 by yjcmwgk
[Gaussian] [已完结]求助:如何用Gaussian计算激发态偶极矩? (6/1895) sarkurai 2013-10-19 2013-10-23 16:23:34 by sobereva
[其他] [已完结]升华热 (0/338) 156128305 2013-10-23 2013-10-23 16:15:29 by 156128305
[其他] 没有Gaussian版权用什么看cube文件里的轨道 (6/2605) tiechong 2013-10-22 2013-10-23 04:16:53 by sobereva
[Gaussian] 【求助】溶剂中能量计算L301出错 (7/1609) xner 2009-11-03 2013-10-22 18:37:20 by cyp8807
[量化新手 ] [已完结]projector-augmented wave (PAW)这个怎么翻译? (3/8810) 白发魔女 2013-09-03 2013-10-22 15:47:32 by 李加伟
[Gaussian] [已完结]量化新手,最近在用高斯09计算超精细耦合常数和g因子。求各位大神多多帮助,谢谢! (2/1404) yxfwelldone 2012-07-04 2013-10-22 15:19:06 by marson
[Linux应 ] [已完结]怎样将绝对路径的命令改为可以直接使用 (2/737) 836449366 2013-10-21 2013-10-22 09:15:22 by 836449366
[Gaussian] [关贴]G2方法计算 (0/222) 111222000 2013-10-22 2013-10-22 08:54:14 by 111222000
[Gaussian] [已完结]Cubic anharmonic force constant 怎么算? (2/871) xiemin8761 2013-10-21 2013-10-22 08:41:19 by xiemin8761
[Gaussian] [已完结]TDDFT优化结构,总显示错误。 (1/715) 太妃糖么么 2013-10-21 2013-10-22 06:55:55 by 枪下游魂
[Gaussian] [已完结]g09w.exe被avast拦截 (1/461) oyezzy 2013-10-21 2013-10-22 06:31:30 by 枪下游魂
[Linux应 ] [已完结]请教诸位大侠,服务器在计算完任务之后,内存一直保持占用不释放如何解决? (4/970) 奔跑的爷们 2013-10-21 2013-10-21 22:57:48 by 奔跑的爷们
[Gaussian] 如何看casscf计算交叉点产生的对角矩阵,怎么判断是哪两个态的交叉 (2/1088) 行云流水cs 2012-06-28 2013-10-21 22:57:24 by 易晶2013
[其他] [已完结]有关量子化学strudinger方程的求解 (9/1034) y118135 2013-10-19 2013-10-21 18:47:23 by 卡开发发
[量化新手 ] 关于室温下气体分子旋转能垒及分子碰撞传递能量的讨论话题    ( 1 2 ) (评阅+5) (11/2964) zhangmt 2012-10-29 2013-10-21 16:12:54 by boylc789
[Gaussian] [已完结]看看是不是计算机节点分配的毛病 (3/1217) daun 2013-10-20 2013-10-21 14:28:55 by daun
[量化新手 ] [已完结]新手求助 (1/356) xyz.1216 2013-10-21 2013-10-21 13:26:48 by 枪下游魂
[Linux应 ] [已完结]如何让pbs脚本提交时,跳过一些节点! (5/3174) wntc 2013-10-17 2013-10-21 10:12:59 by 童生
[Gaussian] 计算配电脑资讯 (7/1092) xllifan 2013-10-07 2013-10-21 10:12:59 by 奔跑的爷们
[Gaussian] [已完结]同一个分子的不同晶体,同样的方法得到的优化结果不一样 (2/235) gqcyfever 2013-10-21 2013-10-21 10:10:06 by gqcyfever
[Gaussian] [已完结]要计算一个分子的紫外吸收,请教怎么建输入文件啊 (1/304) 123just 2013-10-21 2013-10-21 09:40:15 by 枪下游魂
[Molpro/ ] [已完结]请教molpro中merge的运用 (1/520) HSE06 2013-10-21 2013-10-21 09:21:13 by chembetsey
[HyperCh ] [已完结]用HyperChem 画过渡态时原子间的键长 (0/1214) 189眼泪知道 2013-10-21 2013-10-21 08:54:14 by 189眼泪知道
[Gaussian] 求助有关高斯优化和频率计算的收敛问题 (4/1882) neverbeing 2013-10-17 2013-10-20 22:26:27 by ZZU2011
[Gaussian] [已完结]Gaussian不同算法,同样的基组,得出来的结果偏差很大,原因何在? (2/744) flyingfish00 2013-10-20 2013-10-20 16:32:20 by dreamyeye
[其他] 【讨论】微扰法求解方程 (6/828) feixiang2510 2010-10-30 2013-10-20 14:45:09 by ptf6
[其他] RSC Advances最新刊出了一篇关于“量子筛分离”的综述 (7/1994) raymon7805 2012-07-06 2013-10-20 06:13:17 by raymon7805
[Gaussian] 【求助完毕】集群上Gaussian并行任务的内存设置问题 (3/887) gongxd325 2010-12-27 2013-10-19 19:34:46 by 836449366
[其他] [已完结]那个2012 Quantum Chemistry 的资源贴找不到了 (1/213) mscic 2012-02-22 2013-10-19 18:57:24 by gelent
[Gaussian] [已完结]国庆节考试了!Gaussian一道考试题,有没有能答上的! (6/942) ouyang_feng 2013-09-28 2013-10-19 10:46:42 by ouyang_feng
[Gaussian] [已完结]升华热的计算 (2/2657) 156128305 2013-10-18 2013-10-19 03:32:53 by sobereva
[Gaussian] [已完结]Linux gaussian请教    ( 1 2 ) (10/1214) youthcould 2013-10-17 2013-10-18 17:40:33 by qchem
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