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[热点] 申博求助 Katrinae 2026-10-28 刚刚
[Molpro/ ] [已完结]劳烦各位大牛指点指点,lih2体系计算出现错误。 (0/695) 何缔 2014-01-03 2014-01-03 18:41:48 by 何缔
[Gaussian] [已完结]BSSE校正 (0/356) 李晓绒 2014-01-03 2014-01-03 17:33:54 by 李晓绒
[Molpro/ ] [已完结]关于S-O耦合输出 (0/555) liuhui123456 2014-01-03 2014-01-03 17:31:48 by liuhui123456
[量化新手 ] [已完结]如何创建一维势箱模型来说明纳米粒子的尺寸效应 (1/636) 天蝎小竹子 2014-01-03 2014-01-03 14:37:21 by 卡开发发
[其他] [已完结]金属卟啉和金属卟吩一样吗 (0/2419) qd3627665 2014-01-03 2014-01-03 14:25:23 by qd3627665
[Gaussian] [已完结]求助:锌的三配位化合物的稳定性判断 (1/1125) kong890109 2014-01-03 2014-01-03 13:52:30 by 飘逸110
[其他] 【求助】求 计算PED的 VEDA 软件 (1/827) 小虫迷 2010-10-18 2014-01-03 13:37:23 by 小小刘亚男
[其他] 【求助】氢原子波函数什么时候用指数函数,什么时候用三角函数? (7/6036) fangyongxinxi 2011-03-13 2014-01-03 12:41:24 by 卡开发发
[Molpro/ ] [已完结]如何判断势能面的入口谷和出口谷? (6/1384) 发飙的蜗牛 2013-12-30 2014-01-03 09:35:29 by gaoshoubao
[量化新手 ] [已完结]模仿文献,CHx在Ni(111)表面的吸附,参数完全一致,但计算却总出错,why (8/2252) fanhongxiang 2014-01-02 2014-01-03 09:33:08 by fanhongxiang
[Gaussian] [已完结]具有奇数个电子的分子的HOMO和LUMO如何确定? (8/3118) yaochuang 2014-01-02 2014-01-02 22:32:17 by 绍敏郡主
[Gaussian] 在用GaussSum-1.0.5画图出来不了光谱UVvis图 (2/578) 吴强hunter 2013-12-31 2014-01-02 22:13:03 by czyzsu
[Gaussian] [已完结]求一高斯03 win7系统的 (0/268) 马刺zero 2014-01-02 2014-01-02 21:10:18 by 马刺zero
[量化新手 ] [已完结]多原子间的σ键和π键 (2/1138) xllifan 2014-01-02 2014-01-02 17:10:31 by sobereva
[其他] [已完结]计算错误出现在哪 (2/572) 赵文华110 2014-01-02 2014-01-02 16:53:20 by 枪下游魂
[Gaussian] [已完结][关贴]unresolvable inconsistency between charge and multiplicity (1/2030) 太妃糖么么 2013-12-31 2014-01-02 16:46:26 by 太妃糖么么
[Gaussian] [已完结]关于显性溶剂化模型 (3/2446) superrice 2013-12-31 2014-01-02 09:34:53 by cg陈
[Gaussian] [已完结]用TDDFT计算吸收光谱时,多重度到底是1还是3呢? (6/2537) minisun 2011-06-05 2014-01-02 05:55:14 by yjcmwgk
[Gamess/ ] [已完结]Gamess做优化时出错,望诸位大侠帮忙。 (4/1209) jiephoebe 2013-12-17 2014-01-01 19:50:25 by zty1112
[Gaussian] “纯泛函+U”和“杂化泛函”的效果是类似的么 (2/1464) 绍敏郡主 2014-01-01 2014-01-01 15:54:00 by sjmr1221
[NBO/AIM] [已完结][关贴]NBO计算电荷问题 (3/2021) chenhua_jsu 2013-12-31 2014-01-01 13:02:51 by ZDBWHZ
[Gaussian] [已完结]g09 No pseudopotential on this center? 已查过相关文献    ( 1 2 ) (11/2226) rainyxiao 2013-10-26 2014-01-01 12:19:29 by kekexili_08
[量化新手 ] [已完结]LOG文件里怎么看H-L轨道跃迁百分比,真心找不到 (6/1449) 525482838 2013-12-29 2014-01-01 00:27:45 by beefly
[Gaussian] [已完结]Gaussian 09 计算单点能 (1/1818) yoyo103108 2013-12-25 2014-01-01 00:09:44 by 陈闹钟
[Gaussian] 这种计算模拟的吸收光谱可以认为与实验的对上了么 (15/1662) 绍敏郡主 2013-11-23 2013-12-31 23:44:11 by 绍敏郡主
[Gaussian] [已完结]高斯模拟乙醛分子第二步 (3/693) shangwu 2013-12-30 2013-12-31 21:08:35 by 枪下游魂
[其他] [已完结]GaussSum 软件 (6/1706) linyan123 2012-12-11 2013-12-31 19:07:52 by 吴强hunter
[Gaussian] [已完结]gaussian中使用nprocshared 感觉有点儿怪! (4/1363) yaochuang 2013-12-30 2013-12-31 18:21:50 by hairan
[其他] [已完结][关贴]全电子波函数 (1/550) 小双423 2013-12-31 2013-12-31 17:37:27 by ptf6
[ChemOff ] [已完结]菜鸟求助G03算分子结构 (6/2073) 马刺zero 2013-12-30 2013-12-31 17:36:24 by 马刺zero
[其他] [已完结]eV与KJ/mole转化问题 (2/782) xk6891 2013-12-31 2013-12-31 14:25:15 by xk6891
[Gaussian] [已完结]以过渡金属为基的无机催化剂 (0/327) sand1314 2013-12-31 2013-12-31 11:52:07 by sand1314
[Gaussian] [已完结]计算机化学的己稀的各种同分异构体的稳定性和反应活性 (2/636) 扭得甜瓜 2013-12-30 2013-12-31 09:21:35 by 扭得甜瓜
[Gaussian] [已完结]请各位大神帮我看一下homo和lumo图,截图给我,谢谢 (9/3028) mmraul 2013-12-27 2013-12-30 19:47:04 by mmraul
[Gaussian] 【转载】Exploring Chemistry with Electronic Structure Methods 将出第三版    ( 1 2 ) (评阅+3) (14/3910) lihb734 2010-12-09 2013-12-30 18:49:00 by qdykswang
[Gaussian] [已完结]关于高斯的基组,审稿人意见对Zn原子用triple-zeta基组 (8/2657) licaiqin 2012-02-23 2013-12-30 13:33:28 by lihb734
[量化新手 ] [已完结]研究缓蚀剂或阻垢剂,哪个软件更合适啊?求高人指导 (5/1924) Aaron2006 2012-03-29 2013-12-30 12:31:17 by wangyulinup
[其他] [已完结][关贴]He的1s2s所有分子状态 (3/706) 小双423 2013-12-29 2013-12-30 12:04:08 by ptf6
[ChemOff ] [已完结]急急急!!!在Ultraedit 编辑的文件不能被Chem3D识别怎么办? (9/2353) 1562194195 2013-12-25 2013-12-30 10:03:44 by 1562194195
[量化新手 ] [已完结]mp4方法中结果的取值问题 (0/687) hp713747 2013-12-17 2013-12-29 08:54:36 by hp713747
[Turbomo ] [已完结]Turbomole中用CC2 优化最低的triplet state (0/645) iamxyjmk 2013-12-13 2013-12-29 08:54:10 by iamxyjmk
[Gaussian] [已完结]求助 团簇离子的能量计算 (0/1548) sunjiamu 2013-12-26 2013-12-29 08:51:48 by sunjiamu
[ChemOff ] [已完结]菜鸟请教问题,ChemBio 3D 的分子轨道图菜单在哪里? (0/830) ztyztya 2013-12-26 2013-12-29 08:51:16 by ztyztya
[HyperCh ] [已完结]如何用hyperchem计算一个化合物分子的Ehomo和Elumo? (0/874) 可心jasmine 2013-12-27 2013-12-29 08:50:32 by 可心jasmine
[Gaussian] 请问关于gaussian计算时内存的占用 (0/787) 绍敏郡主 2013-12-28 2013-12-29 08:50:03 by 绍敏郡主
[Gaussian] [已完结]知道了25度下面的热力学参数,并算出了反应速率常数 (7/1831) ryxiao 2013-12-25 2013-12-28 21:39:32 by qdykswang
[其他] [已完结]求助一道量化基础期末考试题。 (0/350) cbh180 2013-12-28 2013-12-28 19:46:18 by cbh180
[量化新手 ] [已完结]一个简单的问题:Gaussian在有机化学中的应用有哪些 (7/2357) 化学多面体 2013-12-27 2013-12-28 18:00:29 by czyzsu
[Gaussian] [已完结]在计算NLMO时出现算不完的情况怎么办 (1/1245) yaowenzhi 2013-12-27 2013-12-28 08:07:29 by 枪下游魂
[Gaussian] [已完结]关于Gaussian09 D01的问题 (2/795) rainyxiao 2013-12-25 2013-12-27 21:51:00 by Jasminer
[量化新手 ] [已完结]请问童鞋们,重原子和轻原子怎么区分 (8/3619) mmraul 2013-12-25 2013-12-27 21:28:45 by Uniaxial
[Gaussian] 为神马这opt曲线跳跃了一下?    ( 1 2 ) (11/1427) killer287612 2013-12-24 2013-12-27 19:39:23 by 四毛@
[Gaussian] [已完结]想要用Gaussian计算ELUMO和EHOMO (3/1238) t_tzhang 2013-12-26 2013-12-27 16:08:14 by lkui486
[Gaussian] [已完结]求救!!老闆問我的gaussian問題 (8/1166) pokai1894 2013-12-25 2013-12-27 13:36:20 by pokai1894
[Semi-em ] [已完结]变分法和微扰法的区别与联系 详尽一点的 (4/4503) yangyangwlhx 2013-06-15 2013-12-27 06:24:26 by 450697740
[Gaussian] 个人名义购买Gaussian (3/1003) piaoma 2013-12-26 2013-12-27 00:28:01 by jackymiao
[Gaussian] [已完结]求Gaussian 09 User's and IOps References (英文) (4/802) rjj09 2013-12-26 2013-12-26 21:11:18 by rjj09
[Gaussian] [已完结][关贴]看看这个‘2070’ 如何处理 (3/728) 羊倌 2013-12-26 2013-12-26 21:01:41 by 枪下游魂
[其他] 选择性焦虑症----老汉专职渔樵耕读,兼职指路向导 (3/1495) yalefield 2012-12-12 2013-12-26 15:34:27 by guohezu28
[Molpro/ ] [已完结]求助FCclass计算软件及说明书 (4/1027) 孙1986 2013-12-25 2013-12-26 11:44:44 by 孙1986
[Gaussian] 【求助】linux下安装高斯03 运行时出现的错误 已经解决 (8/2357) x7511413 2010-12-04 2013-12-26 10:53:29 by xwnail2003
[Gaussian] 如何从Gview中看能量趋势? (3/1212) hongsemenghuan 2013-12-25 2013-12-26 10:25:15 by xjyuefan
[其他] 关于量化的软件,关注的体系和可视化结果的咨询 (4/825) panzky 2013-12-25 2013-12-26 10:18:04 by beefly
[Gaussian] [已完结]TDDFT计算激发态出错 (0/666) lutx0405 2013-12-26 2013-12-26 09:57:54 by lutx0405
[量化新手 ] [已完结]请问如果基态是单重态,三重态就一定属于激发态么? (9/5896) TheMatrix 2013-12-22 2013-12-26 09:42:25 by jiangning198511
[量化新手 ] [已完结]用AutoDock vina怎样把多个底物与蛋白对接 (1/1988) 136zhangpong 2013-10-25 2013-12-26 00:04:43 by chaoen
[Gaussian] [已完结]高斯重复乙醛的原子光谱程序出错 (5/1771) liangyu1990 2013-12-23 2013-12-25 17:15:54 by liangyu1990
[其他] 【分享】AIM理论的原始文献,首次发布电子版Atoms in Molecules: A Quantum Theory (14/3389) lihb734 2010-12-16 2013-12-25 16:44:53 by youyno
[量化新手 ] 【求助】分子的非谐性常数怎么算 (5/2105) 九仙居士 2010-08-19 2013-12-25 13:00:05 by 孙1986
[Gaussian] 【求助】混合基组:NtrErr Called FileI0 (6/1269) ytwen 2010-12-30 2013-12-25 11:38:31 by caoyangli7
[其他] 关于polyrate软件的下载 (2/806) huilaoshu999 2013-01-15 2013-12-25 08:45:33 by wblwenku153
[其他] [已完结]VASP计算态密度时K点选择 (6/3033) wucx1234 2013-12-22 2013-12-24 20:56:55 by wucx1234
[Gaussian] [已完结]量化计算遇到问题    ( 1 2 ) (11/2182) 大哏林 2013-12-23 2013-12-24 11:00:26 by 大哏林
[其他] [已完结]文献求助 (0/217) lcl19870223 2013-12-24 2013-12-24 10:25:51 by lcl19870223
[Gaussian] [已完结][关贴]到底是哪个S和哪个D轨道贡献的磁矩? (5/1428) csfn 2013-01-25 2013-12-24 08:34:31 by chuanan027
[Gaussian] [已完结]NBO能分析磁矩吗,如果能怎么看啊 (2/541) maoyt77 2011-10-06 2013-12-24 07:27:34 by 科学岛
[Gaussian] [已完结]怎样用高斯算分子总磁矩 (1/1247) banjuanlian 2012-07-13 2013-12-24 07:24:48 by 科学岛
[Molpro/ ] [已完结]跃迁偶极矩 (5/1621) yw_fish 2013-12-19 2013-12-23 19:56:46 by yw_fish
[其他] 问个计算E1或者SN1反应路径的基本问题... (2/1057) solarain2008 2013-12-20 2013-12-23 10:51:43 by solarain2008
[Gaussian] [已完结]加关键词 (5/656) 768805354 2013-12-22 2013-12-23 08:59:13 by 768805354
[Gaussian] [已完结]请问Gaussian计算ELUMO和EHOMO (3/1478) t_tzhang 2013-12-16 2013-12-23 08:52:36 by marson
[Gaussian] [已完结]Gaussian计算过渡态,正常停止,但是最后收敛是3个yes,倒数第二个收敛是4个Yes? (5/2268) hongsemenghuan 2013-12-22 2013-12-23 08:38:15 by hongsemenghuan
[Gaussian] [已完结]噻吩和[EMIM][PF6]之间存在相互作用,优化构型时该怎样调整位置啊?急求!!! (5/1196) 言小乔 2013-09-17 2013-12-22 16:50:11 by lb1586551
[其他] [已完结]Buckinghams 是什么单位 (3/592) 836449366 2013-12-06 2013-12-22 16:26:01 by 836449366
[Gaussian] [已完结]求助!新手高斯几何优化的问题 (4/3128) ylm1507 2013-12-21 2013-12-22 12:45:33 by marson
[Gaussian] 请问加了scf=vshift会影响能量的准确度吗 (3/978) 绍敏郡主 2013-12-20 2013-12-22 00:58:13 by 卡开发发
[其他] [已完结]关于HFR方程的一点问题 (2/1019) ptf6 2013-12-20 2013-12-22 00:33:38 by 卡开发发
[Gaussian] f轨道半充满的比如Gd3+,可以把f电子放到核里面算吗 (10/1571) 绍敏郡主 2013-12-17 2013-12-21 23:38:16 by 绍敏郡主
[Gaussian] 想知道分子电离的时候电子从哪个轨道上失去,是这样算吗 (8/1933) 绍敏郡主 2013-12-18 2013-12-21 23:27:19 by wangf44
[个人文集] [已完结]问 annihilation 注解 (4/933) 雪狼乖乖 2013-12-17 2013-12-21 23:24:02 by wangf44
[Gaussian] 有没有附件图片里那本书的翻译版? (0/394) traoxin 2013-12-21 2013-12-21 22:06:55 by traoxin
[Gaussian] [已完结]做过渡态的势能面问题,自旋多重度不一致怎么办? (3/1358) haoguoyu 2013-12-20 2013-12-21 20:08:36 by tcclab
[ADF/Dal ] [已完结]ADF结构优化收敛问题 (9/2460) haihai_zhu 2012-03-08 2013-12-21 19:26:29 by zhouwohua
[Gaussian] [关贴]请问含稀土元素的分子优化的问题 (1/346) 绍敏郡主 2013-12-14 2013-12-21 12:40:55 by marson
[量化新手 ] [已完结]如何模拟原子发射光谱? (0/355) xhtp2000 2013-12-19 2013-12-21 09:19:28 by xhtp2000
[Gaussian] [已完结]计算活化能要用哪一个能量值?    ( 1 2 3 4 ) (32/6428) liuliuji 2011-11-17 2013-12-20 22:58:22 by ChemiAndy
[Turbomo ] [已完结]求助 谁有orca计算磁性分子的零场劈裂参数D的输入文件?谢谢 (8/2052) 杨寻 2013-01-05 2013-12-20 18:05:57 by 杨寻
[Gaussian] [已完结]已知单晶结构并且从cif文件看出存在大量氢键,怎么计算各个氢键的能量大小。 (1/777) il701 2013-12-20 2013-12-20 17:02:17 by fubest
[Gaussian] [已完结][关贴]求用Gausssian计算一种聚合物的红外光谱 (4/1053) xuanhuaxiang 2013-12-20 2013-12-20 15:58:15 by xuanhuaxiang
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