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[热点] 推荐一本书 zxl1021 2026-01-19 刚刚
[Gaussian] [已完结]高斯计算吸脱附是否准确问题 (0/282) liujodan 2012-05-14 2012-05-14 17:30:42 by liujodan
[Gaussian] [已完结]用离子液体BmimCl做溶剂，在gaussian中如何输入 (0/744) kaluoyi2008 2012-05-14 2012-05-14 16:44:49 by kaluoyi2008
[NBO/AIM] [已完结]Gaussview做分子轨道图 (4/2046) haidaoqi789 2012-05-10 2012-05-14 14:29:27 by haidaoqi789
[Gaussian] [已完结]Gaussian运算求助 (5/582) baixian13 2012-05-14 2012-05-14 11:50:24 by baixian13
[Gaussian] [已完结]混合基组的使用 (9/2378) heqian9012 2012-05-12 2012-05-14 10:08:04 by gujing136
[Gaussian] [已完结]有关荧光激发态计算和发射光谱的难题 (6/1197) 飞鱼飞鱼 2012-05-10 2012-05-14 09:51:21 by 飞鱼飞鱼
[Gaussian] [已完结]怎样外推到CBS极限 (5/924) kent1022 2012-05-10 2012-05-14 01:06:12 by mchen10
[Gaussian] [已完结][关贴]四个小分子的lumo和homo轨道能量的计算 (0/656) lucian118 2012-05-13 2012-05-13 23:43:34 by lucian118
[Gaussian] [已完结][关贴]高斯优化后怎么做力场文件呢？ (0/652) 604758762 2012-05-13 2012-05-13 21:52:35 by 604758762
[Gaussian] [已完结]》》RHF优化水分子比UHF优化水分子构型Cpu-time长？《《    ( 1 2 ) (14/2009) 为学术科研提供� 2012-05-12 2012-05-13 17:53:18 by gujing136
[Gaussian] [已完结]溶剂化自由能计算 (1/1083) liu_qz 2012-05-12 2012-05-13 16:47:36 by liu_qz
[Gaussian] [已完结]TS计算出错 (8/1988) leizhao47 2012-05-08 2012-05-13 10:38:31 by leizhao47
[Gaussian] [已完结]怎样判定分子间发生能量传递，还是电子传递？有没有能级上级差上的要求？ (4/1939) hth1289 2012-05-11 2012-05-13 00:57:07 by Jasminer
[Gaussian] [已完结]》》》》》》》》》谁能告诉我水分子是怎么成键的吗《《《《《《《《 (7/1844) 为学术科研提供� 2012-05-01 2012-05-12 17:04:45 by liailong
[Gaussian] [已完结]qst2寻找过渡态有时会出现101错误 (7/1528) ldzh0531 2012-04-22 2012-05-12 11:41:12 by ldzh0531
[Gaussian] [已完结]吸收光谱 (3/459) zml2009 2012-05-11 2012-05-12 00:13:35 by pwzhou
[Gaussian] [已完结]QST2法如何寻找过渡态 (3/1123) hustzju 2012-05-10 2012-05-11 23:34:39 by spectmass
[Gaussian] [已完结]gaussian计算ESR (0/778) 雪狼乖乖 2012-05-04 2012-05-11 21:12:00 by 雪狼乖乖
[Gaussian] [已完结]原子间mulliken电荷集居分析 (0/851) 思考会儿 2012-05-11 2012-05-11 15:49:00 by 思考会儿
[Gaussian] [已完结]过渡态的能量sp值比反应物的能量值低    ( 1 2 ) (16/1694) 2010000174 2012-05-09 2012-05-11 12:18:11 by gujing136
[Gaussian] [已完结]高斯中双原子分子计算 如何调设置使离解能正常? (4/891) 双胜街 2012-05-10 2012-05-11 11:49:11 by hklulu
[Gaussian] [已完结]高斯非正常结束    ( 1 2 ) (11/1546) luyating2005 2012-05-04 2012-05-11 10:44:00 by 小猪学习
[Gaussian] [已完结]高斯，如何导入结构式 (3/1713) aggie.chen 2012-05-07 2012-05-11 08:52:03 by yjcmwgk
[Gaussian] [已完结]请问，能不能用Gaussian 模拟PXRD (2/308) fu103 2012-05-09 2012-05-11 08:49:16 by fu103
[HyperCh ] [已完结]MM and MD (1/568) janet466158 2012-04-26 2012-05-11 00:16:10 by qiqiang7786
[Gaussian] [已完结]出现301错误，求指教 (8/1412) wynli 2012-05-09 2012-05-10 15:25:03 by wynli
[量化新手 ] [已完结]请问哪一步是决速步啊    ( 1 2 ) (11/4892) efeyer 2011-08-03 2012-05-10 14:50:34 by xiaowandouer
[Gaussian] [已完结]HOMO图 (6/834) aggie.chen 2012-05-08 2012-05-10 13:19:07 by gujing136
[Gaussian] [已完结]如何用高斯分析分子势能在某个振动模式下的分布 (3/1106) mzfghl 2012-03-27 2012-05-10 10:57:53 by mzfghl
[Gaussian] [已完结]高斯几何优化输出时“找不到指定文件”怎么回事啊？ (3/953) 氧气泡泡_ 2012-05-07 2012-05-10 10:29:27 by 氧气泡泡_
[已完结]请教问题 (6/469) wangljhl 2012-05-09 2012-05-10 10:28:53 by 流星雨
[Gaussian] [已完结]gaussian 03安装出问题 (4/772) 阿三阿里宝宝 2012-05-07 2012-05-10 09:58:04 by 阿三阿里宝宝
[Gaussian] [已完结]溶剂计算 (0/807) wangljhl 2012-05-10 2012-05-10 08:56:09 by wangljhl
[Gaussian] [已完结]IRC的困惑 (2/385) aimonkey 2012-05-09 2012-05-10 08:39:31 by aimonkey
[Gaussian] [已完结]如何计算resp，esp，chelpg电荷 (2/3843) astringent 2012-02-02 2012-05-10 07:53:49 by fwenling0506
[Gaussian] [已完结]如何判断分子多重电离时被电离掉的电子属于那一个原子 (2/395) zhouman2012 2012-05-09 2012-05-10 02:06:41 by mchen10
[Gaussian] [已完结]激发态的振子强度太小 (4/1383) ikea1984 2012-05-09 2012-05-09 21:53:26 by gmy1990
[Gaussian] [已完结]chk文件打不开 (2/619) alexander8108 2012-05-05 2012-05-09 21:52:06 by gujing136
[Gaussian] [已完结]计算结果死在了l101这个地方，但是我的命令行没有错误呀，求指教！    ( 1 2 ) (13/1233) Captain-Jack 2012-04-06 2012-05-09 20:56:42 by gujing136
[Gaussian] [已完结]linux高斯安装求助 (0/441) shenfenghua 2012-05-09 2012-05-09 20:05:29 by shenfenghua
[Gaussian] [已完结]激发态选取 (6/884) zml2009 2012-05-08 2012-05-09 16:33:28 by 醒目苹果倪1707
[Gaussian] [已完结]过渡态的自选多重度 (4/1470) amytaotao 2012-05-07 2012-05-09 16:02:35 by 2010000174
[Gaussian] [已完结]如何从输出文件中读取第一激发能 (3/604) flying_lw 2012-04-19 2012-05-09 15:16:13 by flying_lw
[Gaussian] [已完结]求教大侠几个问题。 (2/436) 六块石头 2011-06-12 2012-05-09 10:27:21 by 六块石头
[Gaussian] [已完结]Mulliken charge 计算后感觉不对。 (9/2701) kathy2008 2012-05-07 2012-05-09 10:04:59 by kathy2008
[Gaussian] [已完结]求金属Au的Lanl2tzp的基组表示 (5/1239) hu.yanfei 2011-09-16 2012-05-09 07:29:14 by wynli
[Gaussian] [已完结]求助：有没有人算过荧光量子产率 (5/995) dream1021 2012-05-06 2012-05-08 19:36:55 by jinpengfei
[Gaussian] [已完结]QST2过渡态 Link 9999出错 更改maxcyc无效 (2/594) tangshi141 2012-05-06 2012-05-08 12:17:08 by tangshi141
[其他] [已完结]H2O的逐级电离能 (9/2361) zhouman2012 2012-03-08 2012-05-08 11:50:09 by zhouman2012
[Gaussian] [已完结]请问高斯可以计算电子热容、晶格热容、电子热导率吗？ (1/319) yizhimantou 2012-05-07 2012-05-08 10:32:10 by yizhimantou
[Gaussian] [已完结]DOS图 (4/1168) 幽田双净 2012-05-07 2012-05-07 20:04:48 by gmy1990
[Molpro/ ] [已完结]molpro 运行出错 (1/1075) mawenfeng415 2012-04-19 2012-05-07 15:19:54 by may5
[ChemOff ] [已完结]如何用chemdraw画配合物 (5/6829) x-cool 2012-05-06 2012-05-07 15:07:49 by x-cool
[Gaussian] [已完结]NBO分析后如何用gaussview显示图形 (7/3255) 小白如水 2011-07-16 2012-05-07 12:36:03 by lusicooli
[Gaussian] [已完结]求HOMO,LUMO值 (1/593) aggie.chen 2012-05-07 2012-05-07 09:28:38 by liqianjun
[Gaussian] [已完结][关贴]用TS寻找过渡态出错，求指点如何修改输入文件 (0/401) yaoqian0503 2012-05-07 2012-05-07 09:12:43 by yaoqian0503
[量化新手 ] [已完结]络合物优化求解小白求助 (0/362) sunliang3377 2012-05-05 2012-05-07 08:45:02 by sunliang3377
[量化新手 ] [已完结][关贴]molpro (0/175) xinandaxue 2012-05-06 2012-05-07 08:44:06 by xinandaxue
[NBO/AIM] [已完结][关贴]求aimall的10.09.05及其以上版本！重金相谢！    ( 1 2 ) (15/806) vividelife 2012-04-05 2012-05-06 14:31:44 by vigaryang
[Gaussian] [已完结]Gaussian运行途中一动不动 (4/1265) nedved33 2012-05-05 2012-05-06 12:15:53 by lishijunzong
[量化图形 ] [已完结]刚接触gaussian的小菜鸟求助 (8/1358) way1122 2012-04-01 2012-05-05 23:25:16 by richyardzi
[Gaussian] [已完结]高斯的能量选哪个 (7/1874) nedved33 2012-05-04 2012-05-05 23:21:01 by richyardzi
[Gaussian] [已完结]自旋多重度，rhf 和 uhf方法？ (3/2459) condorhero 2012-05-04 2012-05-05 23:18:04 by richyardzi
[量化新手 ] [已完结]怎么计算垂直激发能 (6/2980) wuhen116 2012-05-03 2012-05-05 12:39:20 by 070241078
[NBO/AIM] [已完结]赝势与NBO (2/509) 10010602004 2011-11-11 2012-05-05 06:04:42 by yjr
[Gaussian] [已完结]TD计算求助 (4/495) yangzhaodi1978 2012-05-04 2012-05-05 00:54:15 by beefly
[Gaussian] [已完结]无过渡态的构型变化如何计算反应速率 (7/1153) ldzh0531 2012-04-26 2012-05-04 22:07:53 by ldzh0531
[Gaussian] [已完结]IRC出错，谢谢帮助 (6/976) shuangliu 2012-05-03 2012-05-04 15:36:34 by 书万里
[Gaussian] [已完结]断键分析    ( 1 2 ) (11/1339) lei234 2012-05-02 2012-05-03 23:37:08 by dreamyeye
[Gaussian] [已完结]32位XP系统rwf文件存放问题 (2/352) yaoqian0503 2012-05-03 2012-05-03 21:18:25 by wntc
[其他] [已完结]origin画图问题 求助啊 高人指教啊O(∩_∩)O~ (1/323) 稻草人∩_∩ 2012-05-02 2012-05-03 15:53:32 by ferlich
[Gaussian] [已完结]gaussian计算中出现虚频 (4/3607) nedved33 2012-05-02 2012-05-03 12:07:18 by lishijunzong
[Gaussian] [已完结]Gaussian优化结构log文件Frequency第一项总是虚频 (1/773) whokey 2012-05-03 2012-05-03 11:07:12 by lingznpmg
[其他] [已完结]分子激发态的确定问题 (2/632) cquccc 2012-03-09 2012-05-03 10:00:25 by cquccc
[Gaussian] [已完结]求助扫二维势能面的input file~！急~！ (1/436) fd_wonder 2012-04-29 2012-05-02 23:32:50 by ldzh0531
[Gaussian] [已完结]Stable=Opt和Opt的区别在哪？ (3/2014) taoyunwen 2012-04-29 2012-05-02 23:28:31 by ldzh0531
[Turbomo ] [已完结][关贴]turbomole除jobex 的并行 (0/448) daiyulan85 2012-05-02 2012-05-02 22:04:57 by daiyulan85
[ChemOff ] [已完结]用chem3d如何对分子进行优化，进而得到这些参数？ (1/1830) spit 2012-05-01 2012-05-02 21:55:22 by ine
[Gaussian] [已完结]Gaussian09计算吸收谱及荧光谱 (2/826) DHY19860208 2012-04-27 2012-05-02 16:53:59 by nwwolfchj
[Gaussian] [已完结]机子运行太慢，谁能帮我算算啊，感激不尽 (4/716) 8770032 2012-05-01 2012-05-02 15:57:10 by woxiangfei
[Gaussian] [已完结]请问势能面反应前一步放热能否用于越过接下来的能垒 (7/1573) dingniu2 2012-04-30 2012-05-02 12:15:35 by purplez
[Gamess/ ] [已完结]gamess 能量分解，读取gaussian初始猜测 (6/1724) mjjwhs 2012-03-04 2012-05-02 00:30:44 by beefly
[其他] [已完结]如何将tif.格式的图片导入到origin中 (1/3289) 稻草人∩_∩ 2012-04-30 2012-04-30 17:52:10 by lycoco
[ChemOff ] [已完结]chembio3d看看帮助文件就死机 (1/590) ine 2012-04-30 2012-04-30 16:31:59 by ine
[其他] [已完结]求助量子化学学习经验 (9/1447) 紫风候候 2012-04-26 2012-04-30 15:54:36 by yjcmwgk
[Gaussian] [已完结]怎样优化激发态构型？ (2/570) helitrope 2012-04-30 2012-04-30 14:53:34 by helitrope
[Gaussian] [已完结]关于gview剪贴板的一个怪现象！ (5/1543) liuzhengjun0427 2011-09-03 2012-04-30 14:39:07 by ccxcyh
[Gaussian] [已完结][关贴]gaussian基组选择 (5/2286) 至秦helen 2012-04-17 2012-04-30 13:52:03 by 左手疗伤
[Gaussian] [已完结]CO2分子轨道计算结果怎么不是对称的? (3/1445) mophyworld 2012-04-29 2012-04-30 09:08:30 by lishijunzong
[量化新手 ] [已完结]QST2算例出错 (1/376) tangshi141 2012-04-29 2012-04-29 23:04:43 by tangshi141
[Gaussian] [已完结]高斯安装成功，运行提示出错。    ( 1 2 ) (10/2171) oldwolf2118 2012-04-26 2012-04-29 22:00:10 by luojin7653
[Gaussian] [已完结]过渡态qst3计算失败于l9999.exe，能用irc计算看看吗 (6/1270) 肖潇 2012-04-28 2012-04-29 19:43:30 by 肖潇
[量化图形 ] [已完结]请教大家用什么软件可以把键长，键角与电荷全部标出 (5/2452) liyincumt 2012-04-27 2012-04-29 18:32:13 by liyincumt
[HyperCh ] [已完结]怎么用hyperchem画结构优化的分子3D图 (1/1637) jiangxily928 2011-12-19 2012-04-29 11:45:10 by janet466158
[Gaussian] [已完结]Gaussview作图出来的给Gaussian的input file的格式问题，小白求帮助~~ (6/1867) fd_wonder 2012-04-29 2012-04-29 10:50:36 by fd_wonder
[Gaussian] [已完结]自由基和卡宾自旋多重度的设置 (9/1944) nedved33 2012-04-26 2012-04-29 00:12:34 by nedved33
[Gaussian] [已完结]请教CCSD(T)-F12输入文件怎么写 (4/2013) cxc521 2012-04-28 2012-04-28 22:36:34 by beefly
[Gaussian] [已完结]Co的计算问题！新手求助    ( 1 2 ) (10/1479) noiradoris 2012-04-28 2012-04-28 20:25:43 by noiradoris
[量化新手 ] [已完结]激发能陷阱和表面能陷阱 (0/523) 太原Neo 2012-04-28 2012-04-28 18:18:01 by 太原Neo
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