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[热点] 26年申博 staryer 2026-04-02 刚刚
[其他] [已完结][关贴]【求助】关于杨伟涛的Density-Functional Theory of Atoms and Molecules    ( 1 2 ) (评阅-5) (13/3209) chinagoodnes 2012-04-10 2012-04-10 23:27:31 by chinagoodnes
[Molpro/ ] [已完结]molpro试做旋轨耦合,怎么在输出中找omega及其对应的能量 (5/3186) chj787 2012-02-29 2012-04-10 16:13:24 by lipeiling
[Gaussian] [已完结]高斯寻找过渡态，distance matrix出错，请高手帮我看看 (3/1623) 女巫的小木屋 2012-04-10 2012-04-10 14:48:10 by 女巫的小木屋
[其他] materials studio能计算二面角扭曲能嘛？ (2/826) huixiecn 2012-04-10 2012-04-10 14:30:03 by huixiecn
[Gaussian] [已完结]求助CCDC数据库化合物信息 (0/208) 119243775 2012-04-10 2012-04-10 12:45:17 by 119243775
[Gaussian] [已完结]gaussoan计算初始出错 (5/734) 119243775 2012-04-09 2012-04-10 12:39:22 by 119243775
[其他] 求助 (4/645) 767550995 2012-04-08 2012-04-10 11:42:22 by zt_chem
[Gaussian] [已完结]CH4优化终止 (4/506) yaoqian0503 2012-04-06 2012-04-10 11:01:43 by yaoqian0503
[Gaussian] [已完结]金团簇—双硫醇体系计算经验 (5/994) 未来海岸 2012-04-08 2012-04-10 09:57:19 by 未来海岸
[Gamess/ ] [关贴]高斯极化率读取 (7/1654) xpzhang1988 2012-04-09 2012-04-10 09:23:43 by ewuyanfei
[量化新手 ] 【求助】MOPAC软件使用    ( 1 2 ) (13/1374) zxdjewett 2010-07-25 2012-04-10 09:12:27 by agent99
[量化图形 ] [已完结]【公式拟合问题】如何拟合下面这样的一个公式，多谢大牛。 (6/2220) bookup 2011-07-26 2012-04-09 20:34:42 by bookup
[Gaussian] 6-31g (3/1717) lei234 2012-04-08 2012-04-09 18:55:40 by lei234
[版务] 关于专家顾问工资发放 (VIP≥1000)(3/13) zzy870720z 2012-04-09 2012-04-09 18:32:47 by 小红豆
[其他] CdTe量子点 (3/783) 夏雨夏雨 2012-03-20 2012-04-09 18:27:15 by 314189338
[Gaussian] [关贴]L502在计算些什么··· (17/1526) Illusionist 2012-04-09 2012-04-09 16:50:54 by neu234
[Gaussian] [已完结]修改环境变量 (1/449) leospindrift 2012-04-09 2012-04-09 11:04:05 by abbott
[Gaussian] [已完结]怎样查该有机物质的晶体结构数据？求大侠指路~ (1/333) 119243775 2012-04-09 2012-04-09 10:19:08 by yalefield
[量化新手 ] [已完结]关于化合物超极化率的计算方法 (6/2133) ttwood 2012-03-28 2012-04-09 10:05:08 by ttwood
[Gaussian] [已完结]分层计算和公式E oniom= E high(model) +E low(real)-E low(model)之间关系的疑问 (4/1398) 可米kemi 2012-04-07 2012-04-09 08:32:45 by 不喜欢豆芽
[ADF/Dal ] [已完结]ADF安装出错 (6/1137) 不喜欢豆芽 2011-11-29 2012-04-09 05:32:01 by 不喜欢豆芽
[Gaussian] [已完结]计算频率出错。。。请各位大侠帮忙 (2/301) 549536348 2012-04-08 2012-04-08 21:17:44 by 549536348
[Gaussian] [已完结]请高手指点 Error termination in NtrErr错误原因 (4/1489) Lau_Yuen 2012-04-07 2012-04-08 21:15:41 by Lau_Yuen
[量化图形 ] 两幅图不一样 (0/311) jingetiema61 2012-04-07 2012-04-08 21:10:55 by jingetiema61
[NBO/AIM] [已完结]AIM出错 (2/354) chaowen1314 2012-04-07 2012-04-08 17:29:35 by petal落
[Gaussian] [已完结]开壳层Wiberg键级计算问题 (4/1172) 雨萍 2012-04-07 2012-04-08 15:46:25 by 雨萍
[Gaussian] [已完结]有关溶剂模型的计算问题 (0/316) Captain-Jack 2012-04-08 2012-04-08 14:48:11 by Captain-Jack
[Gaussian] [已完结]能量计算 (1/436) tuzi198711 2012-04-08 2012-04-08 13:40:46 by ldzh0531
[Gaussian] [已完结]6-31G基组添加极化和弥散函数    ( 1 2 ) (14/3990) lion0528 2012-03-26 2012-04-08 12:47:01 by 亍寞
[Gaussian] Gauss算BSSE用counterpoise要加opt关键词吗 (3/1028) kaluoyi2008 2012-04-07 2012-04-08 12:37:20 by 119243775
[Linux应 ] [已完结]哎，累死累活的在linux中把高斯装好了，怎么运行时L1002错误呀，请问这是怎么回事呀！ (4/1864) woxiangfei 2012-04-06 2012-04-08 11:53:42 by woxiangfei
[Gaussian] [已完结]Molecular orbitals and Mulliken-type population analyses of HOMOs and LUMOs (0/359) swollow321 2012-04-08 2012-04-08 11:39:59 by swollow321
[Gaussian] [已完结]算出的结合能太大 (0/295) wynli 2012-04-08 2012-04-08 10:40:21 by wynli
[量化新手 ] [已完结]偶极矩大小与分子稳定性 (2/3994) vsl74 2012-03-26 2012-04-07 19:21:30 by 苷键
[Gaussian] 看看 我的文件计算静电势错在哪了 (6/800) jingetiema61 2012-04-06 2012-04-07 16:51:25 by jingetiema61
[Gaussian] [已完结]IRC计算方向的问题    ( 1 2 ) (12/2221) ldzh0531 2012-04-05 2012-04-07 12:47:55 by lixiaocat
[其他] [已完结]如何分析水分子从液态到气态的能级变化？ (1/948) iwangchunyu 2012-03-21 2012-04-07 12:47:00 by iwangchunyu
[Gaussian] [已完结]请问LSDA和B3PW91的区别 (0/370) Captain-Jack 2012-04-06 2012-04-07 10:39:48 by Captain-Jack
[Gaussian] 【求助】过渡态能量竟然比反应物和产物还低 (9/2863) 569480531 2010-04-30 2012-04-07 09:51:01 by lixiaocat
[量化图形 ] [已完结][关贴]求gOpenMol Version: 2.32版本 (0/710) jingetiema61 2012-04-07 2012-04-07 01:49:31 by jingetiema61
[其他] [已完结]塑性变形模拟求助 (1/231) liuhaoshu11 2012-04-06 2012-04-06 21:19:59 by liuhaoshu11
[量化新手 ] 【求助】求针对某一量子化学计算方法的综述资料（论文或其他）能总结前人工作的 (11/1787) xushidang 2011-01-05 2012-04-06 20:43:36 by qiqiqiqi
[Gaussian] [已完结]可逆变化与out文件中吉布斯自由能的问题 (7/1239) ldzh0531 2012-03-31 2012-04-06 19:27:17 by ldzh0531
[Gaussian] [已完结]修改环境变量问题 (3/2004) leospindrift 2012-04-05 2012-04-06 17:27:49 by ohnesie
[其他] [已完结]pm3 (0/292) songk1125 2012-04-06 2012-04-06 14:24:21 by songk1125
[Gaussian] [已完结]g03 or g09 临时文件存放问题 (7/2396) sunmuer 2012-04-05 2012-04-06 12:47:39 by bluewhale
[Gaussian] [已完结]计算bomd总是出错 (1/418) lipeng87 2012-04-06 2012-04-06 12:11:18 by 冬天里的骄阳
[Gaussian] [已完结]考虑溶剂效应下，如何计算两分子间的作用能 (3/1389) Illusionist 2012-03-31 2012-04-06 09:15:58 by 不喜欢豆芽
[量化图形 ] [已完结]AIMALL 与AIM2000哪个好用点呢~ (9/2410) 亍寞 2012-03-28 2012-04-06 09:03:54 by 1maomao
[其他] [已完结]关于簇的稳定性 (0/246) alix 2012-04-05 2012-04-06 08:44:01 by alix
[Gaussian] [已完结]请问怎么用gaussionview画表面有起伏的石墨烯？ (0/954) 战立堂 2012-04-05 2012-04-05 19:24:33 by 战立堂
[Gaussian] 如何分析自然原子电荷 (2/881) jingetiema61 2012-04-04 2012-04-05 16:57:51 by jingetiema61
[Gamess/ ] [已完结]THE INPUT BASIS SET CONTAINS APPROXIMATE LINEAR DEPENDENCE. (4/1456) qishiyy 2012-04-01 2012-04-05 16:21:44 by qishiyy
[Gaussian] [已完结][关贴]如何用G2(ECP)计算含碘化合物（CH3IO2）的生成焓 (0/549) phoeby_ice 2012-04-05 2012-04-05 15:55:49 by phoeby_ice
[Gaussian] [已完结]关于冻结原子优化后解冻的问题 (4/965) ldzh0531 2012-03-31 2012-04-05 12:31:03 by ldzh0531
[Gaussian] [已完结]用CCSD（T）/6-311++g（d，p）算能量出错 (8/1546) huosuhong 2012-04-02 2012-04-05 09:57:47 by zhou2009
[Gaussian] [已完结]对分子基团距离scan (4/567) luojin7653 2012-04-03 2012-04-04 23:05:54 by ldzh0531
[Gaussian] [已完结][关贴]broken symmetry DFT 方法计算singlet biradical的能量 (2/464) zhangji3013 2012-04-02 2012-04-04 22:54:34 by zhangji3013
[Gaussian] [已完结]密度泛函方法 (1/676) happy111839 2012-04-04 2012-04-04 16:44:39 by gmy1990
[Gaussian] Gaussian培训中心——开课啦 (6/1759) annie720 2012-03-22 2012-04-04 15:54:03 by annie720
[其他] [关贴]量子化学版FAQ更新，问题征集！    ( 1 2 3 4 ) (175/3375) gmy1990 2012-03-20 2012-04-04 11:00:42 by yjcmwgk
[NBO/AIM] nbo与aim (6/680) bird37 2012-03-31 2012-04-04 09:59:03 by yjcmwgk
[Gaussian] 关于计算前线轨道能量 计算 (2/1388) jingetiema61 2012-04-03 2012-04-04 00:41:24 by jingetiema61
[其他] [已完结]求助一些化合物的偶极矩、分子键长等的文献或者数据库 (1/1657) 饭饭316 2012-04-03 2012-04-03 20:38:46 by sobereva
[其他] 能量计算 (0/325) tuzi198711 2012-04-03 2012-04-03 14:17:44 by tuzi198711
[Gaussian] 502错误怎么解决？ (2/529) lei234 2012-04-01 2012-04-02 10:22:00 by lei234
[其他] 今天愚人节 ，被小木虫涮了吗？    ( 1 2 ) (18/1811) 秋雨子 2012-04-01 2012-04-02 09:02:23 by emmaxue
[Gaussian] [已完结]linux gaussian计算 怎么限制cpu 不让它100%阿 (6/1933) nyzhaoyin 2012-01-02 2012-04-02 06:20:17 by huweny87
[量化图形 ] [已完结]如何用sybyl-x做qsea (1/421) xlyu1987 2012-04-01 2012-04-02 00:59:11 by yalefield
[Gaussian] [已完结]多参考态能量计算 (1/653) tuzi198711 2012-04-01 2012-04-01 17:52:39 by pwzhou
[Gaussian] [已完结]寻找过渡态时得到的虚频大小关系 (7/2419) ldzh0531 2012-03-30 2012-04-01 16:42:23 by aioria
[Gaussian] [已完结]Error Message:Link not suspended (0/383) sesy 2012-04-01 2012-04-01 14:48:23 by sesy
[Gaussian] [已完结]Gaussian计算结果能量的处理 (5/2422) hyshun7017 2012-03-29 2012-04-01 09:41:33 by xchem6628
[Gaussian] [已完结]请教一个问题，优化结构键长过长怎么解决 (5/2187) zhaoyxcas 2012-03-30 2012-04-01 09:41:23 by zhaoyxcas
[Gaussian] [已完结]重金求助：关于一阶超极化率的坐标 (1/295) jayen3916 2012-03-31 2012-04-01 08:46:54 by liufei841219
[Gaussian] [已完结]结构优化 (2/487) xihuanhuan 2012-03-31 2012-03-31 21:48:13 by ldzh0531
[Gaussian] [已完结]吸收光谱模拟与实验不符，大侠们帮忙分析下！ (4/1951) lltyy 2012-03-31 2012-03-31 21:44:42 by lltyy
[Gaussian] [已完结]高斯09w做过渡金属模拟，请教出现的L103错误如何解决，断电中断后这样处理对不对 (3/1925) wxw0708 2012-03-30 2012-03-31 21:18:30 by yanrding
[其他] [已完结]Theoretical Chemistry Accounts.ens (0/355) zhuzisummer 2012-03-31 2012-03-31 20:49:55 by zhuzisummer
[量化图形 ] 关于静电势的计算的疑问 (1/402) jingetiema61 2012-03-31 2012-03-31 17:43:47 by jingetiema61
[Gaussian] [已完结]Gaussian对晶体建模，关键字问题 (0/347) DHY19860208 2012-03-31 2012-03-31 16:56:29 by DHY19860208
[NBO/AIM] [关贴]化学键对应的AIM键临界点找不着 (9/2557) tiechong 2012-03-30 2012-03-31 14:39:09 by fatpig8832
[Gaussian] [已完结][关贴]oniom 分层 (0/786) 不喜欢豆芽 2012-03-31 2012-03-31 14:27:10 by 不喜欢豆芽
[NBO/AIM] [已完结]电荷转移 (2/592) bird37 2012-03-31 2012-03-31 11:32:00 by zhou2009
[Gaussian] 请教详解B3LYP和MP2 (3/1223) lei234 2012-03-31 2012-03-31 11:11:37 by yalefield
[Gaussian] [已完结]跑irc出错，问题请教 (0/490) 1234bubble 2012-03-31 2012-03-31 10:54:12 by 1234bubble
[Gaussian] [已完结]GAUSSIAN的输入文件问题    ( 1 2 ) (16/1892) ludeng8710 2012-03-08 2012-03-31 09:36:41 by ludeng8710
[Gaussian] [已完结]收敛 (2/519) knesy 2012-03-30 2012-03-31 08:33:00 by knesy
[Gaussian] MD模拟图求解释 (6/1159) anna-80 2012-03-30 2012-03-30 23:59:01 by mchen10
[ChemOff ] [已完结]Chem3D中优化的问题 (6/4374) 玉蟾蝶衣 2012-03-05 2012-03-30 22:41:36 by ldzh0531
[Gaussian] [已完结]求助呀！！！！！！！！兄弟姐妹们！！！！ (2/368) qd3627665 2012-03-30 2012-03-30 20:47:49 by qd3627665
[Linux应 ] [已完结]有没有装了PGI编译器的，找3个库文件传给俺吧！非常非常感谢哈～ (1/737) sealanlan 2012-03-30 2012-03-30 17:51:05 by zq522526
[Gaussian] [已完结]gaussian 是如何进行部分优化的？ (5/2019) abdoman 2012-03-30 2012-03-30 16:04:48 by abdoman
[Gaussian] 【求助】键长键角等固定后的优化..悬赏30...【已经解决～感谢～】 (22/4384) 亍寞 2011-03-11 2012-03-30 15:55:27 by ldzh0531
[其他] 【求助】有没有人能告诉我这句话什么意思呢？谢谢 (11/803) POTATO_LIA 2011-03-10 2012-03-30 14:52:33 by 蓝色调调
[量化新手 ] [已完结]NTO分析具体该怎么用？ (2/1424) sxchen 2012-03-29 2012-03-30 13:47:19 by sxchen
[其他] 求助求助，紧急求助 (7/1158) 上官上官 2012-03-15 2012-03-30 12:27:37 by 上官上官
[Molpro/ ] 求分析计算失败原因！ (2/753) ilxmc 2012-03-29 2012-03-30 12:27:23 by ilxmc
[Gaussian] [已完结]新手求助几篇关于用Gaussian处理，求活化能，推测反应温度的文献~ (0/334) 119243775 2012-03-29 2012-03-30 12:27:03 by 119243775
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