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[热点] 基金申报 zhailichao 2026-01-16 刚刚
[Gaussian] [已完结]运行到 L906，就一直停滞不动，保持这个状态1天了。 (6/1043) gx730 2014-01-03 2014-01-04 09:50:49 by gx730
[Gaussian] [已完结]gaussian09win版xp下突然间不能正常工作 (1/335) huilaoshu999 2014-01-03 2014-01-04 09:17:26 by huilaoshu999
[Gaussian] [已完结][关贴]请问first-order hypolarizability对NLO性质的影响 (4/528) Nocturne 2014-01-03 2014-01-04 01:38:14 by Nocturne
[Gaussian] [已完结]乙醇胺和水的分子间作用 (0/507) xiazhengce 2014-01-03 2014-01-03 22:00:45 by xiazhengce
[Gaussian] [已完结]高斯计算氧化石墨烯紫外吸收光谱 (5/2107) sundianming 2014-01-03 2014-01-03 20:39:33 by 枪下游魂
[Molpro/ ] [已完结]劳烦各位大牛指点指点，lih2体系计算出现错误。 (0/613) 何缔 2014-01-03 2014-01-03 18:41:48 by 何缔
[Gaussian] [已完结]BSSE校正 (0/284) 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 (0/452) 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 (1/538) 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 (0/2308) 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 (1/951) kong890109 2014-01-03 2014-01-03 13:52:30 by 飘逸110
[Molpro/ ] [已完结]如何判断势能面的入口谷和出口谷？ (6/1115) 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 (8/1605) 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？ (8/2547) yaochuang 2014-01-02 2014-01-02 22:32:17 by 绍敏郡主
[Gaussian] [已完结]求一高斯03 win7系统的 (0/215) 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 (2/954) 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 (2/451) 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 (1/1913) 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 (3/2110) 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？ (6/1890) 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。 (4/976) jiephoebe 2013-12-17 2014-01-01 19:50:25 by zty1112
[NBO/AIM] [已完结][关贴]NBO计算电荷问题 (3/1651) 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 ) (11/1833) 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 (6/1187) 525482838 2013-12-29 2014-01-01 00:27:45 by beefly
[Gaussian] [已完结]Gaussian 09 计算单点能 (1/1679) yoyo103108 2013-12-25 2014-01-01 00:09:44 by 陈闹钟
[Gaussian] [已完结]高斯模拟乙醛分子第二步 (3/546) shangwu 2013-12-30 2013-12-31 21:08:35 by 枪下游魂
[其他] [已完结]GaussSum 软件 (6/1438) 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！ (4/973) 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 (1/429) 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 (6/1418) 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 (2/624) 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 (0/264) 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 (2/535) 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 (9/2516) mmraul 2013-12-27 2013-12-30 19:47:04 by mmraul
[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 (8/2134) 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 (5/1535) 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 (3/544) 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？ (9/1942) 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 (0/584) 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 (0/578) 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 (0/1438) 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？ (0/705) 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？ (0/783) 可心jasmine 2013-12-27 2013-12-29 08:50:32 by 可心jasmine
[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 (7/1476) 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。 (0/285) 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 (7/1869) 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 (1/1107) 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 (2/655) 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 (8/3103) mmraul 2013-12-25 2013-12-27 21:28:45 by Uniaxial
[Gaussian] [已完结]想要用Gaussian计算ELUMO和EHOMO (3/971) 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 (8/845) 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 (4/4093) yangyangwlhx 2013-06-15 2013-12-27 06:24:26 by 450697740
[Gaussian] [已完结]求Gaussian 09 User's and IOps References (英文） (4/575) 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 (3/584) 羊倌 2013-12-26 2013-12-26 21:01:41 by 枪下游魂
[Molpro/ ] [已完结]求助FCclass计算软件及说明书 (4/862) 孙1986 2013-12-25 2013-12-26 11:44:44 by 孙1986
[Gaussian] [已完结]TDDFT计算激发态出错 (0/549) 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？ (9/4899) 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 (1/1889) 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 (5/1276) liangyu1990 2013-12-23 2013-12-25 17:15:54 by liangyu1990
[其他] [已完结]VASP计算态密度时K点选择 (6/2527) 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 ) (11/1658) 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 (0/161) 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？ (5/1009) 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 (2/398) 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 (1/1143) banjuanlian 2012-07-13 2013-12-24 07:24:48 by 科学岛
[Molpro/ ] [已完结]跃迁偶极矩 (5/1447) yw_fish 2013-12-19 2013-12-23 19:56:46 by yw_fish
[Gaussian] [已完结]加关键词 (5/460) 768805354 2013-12-22 2013-12-23 08:59:13 by 768805354
[Gaussian] [已完结]请问Gaussian计算ELUMO和EHOMO (3/1189) 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？ (5/1876) 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！！！ (5/908) 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 (3/459) 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 (4/2497) ylm1507 2013-12-21 2013-12-22 12:45:33 by marson
[其他] [已完结]关于HFR方程的一点问题 (2/905) ptf6 2013-12-20 2013-12-22 00:33:38 by 卡开发发
[个人文集] [已完结]问 annihilation 注解 (4/635) 雪狼乖乖 2013-12-17 2013-12-21 23:24:02 by wangf44
[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？ (3/1089) 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 (9/2058) haihai_zhu 2012-03-08 2013-12-21 19:26:29 by zhouwohua
[量化新手 ] [已完结]如何模拟原子发射光谱？ (0/255) 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 ) (32/5531) 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 (8/1616) 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。 (1/676) 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 (4/861) xuanhuaxiang 2013-12-20 2013-12-20 15:58:15 by xuanhuaxiang
[Gaussian] [已完结]NBO计算出错 (3/586) duweiyuan 2013-12-09 2013-12-20 15:47:12 by duweiyuan
[ADF/Dal ] [已完结]ADF几何优化错误：GEOMETRY DID NOT CONVERGE (2/1211) 生平6 2012-06-01 2013-12-20 13:11:46 by zhaogaiyun
[Gaussian] [已完结]氧化还原能力    ( 1 2 ) (16/2191) zhangji3013 2013-12-16 2013-12-20 10:13:10 by zhangji3013
[Gaussian] [已完结]gaussian能量震荡的问题    ( 1 2 ) (12/4083) calebby 2013-11-24 2013-12-20 09:20:32 by 四毛@
[Gaussian] [已完结]自定义基组的续算 (1/408) kent1022 2013-12-17 2013-12-19 23:04:03 by cxyuan09
[Gaussian] [已完结]分子优化总是出错，请大家帮忙 (9/3118) chenhua_jsu 2013-12-18 2013-12-19 15:51:45 by fzliyang
[Gaussian] [已完结]急求！修改文章求助 (7/1512) mengxiang9251 2013-11-26 2013-12-19 15:16:04 by mengxiang9251
[其他] [已完结]量子化学题 (0/225) 小春子 2013-12-19 2013-12-19 15:13:33 by 小春子
[Gaussian] [已完结]TDDFT计算中一直碰到关于density的报错，急求各位大侠如何解决    ( 1 2 ) (10/1116) LinaInverse 2012-09-27 2013-12-19 15:09:01 by 四毛@
[Gaussian] [已完结]刚入门，对O2进行优化不会输入啊    ( 1 2 ) (16/1046) zty1112 2013-12-11 2013-12-19 12:54:04 by zty1112
[Gaussian] [已完结]NBO计算l607出错 (6/3009) duweiyuan 2013-01-14 2013-12-19 12:08:57 by qj1989630
[其他] [已完结]求variflex说明书 (1/453) yaoqian0503 2013-12-18 2013-12-19 09:43:02 by arsc
[NBO/AIM] [已完结]CP矫正和BSSE矫正一样吗？ (2/543) 残剑无痕 2013-12-18 2013-12-19 09:35:20 by 残剑无痕
[其他] [已完结]3,3,5,5-联苯四甲酸 (1/398) 2567914251 2013-12-18 2013-12-19 01:07:25 by virtualzx
[Gaussian] [已完结]紫外吸收归属说明 (2/928) godmoney 2013-12-18 2013-12-18 12:09:01 by 轩辕重出江湖
[Gaussian] [已完结]gaussview画结构后显示不清，求解决。。 (2/926) wangqiao0724 2013-12-16 2013-12-18 08:36:18 by wangqiao0724
[Molpro/ ] [已完结]molpro怎样保存临时文件由于意外断电后的续算 (2/902) kent1022 2013-12-16 2013-12-18 04:04:47 by luqing6879
[Molpro/ ] [已完结]从molpro的输出文件如何判断自旋污染 (3/1150) liuyuan11 2013-12-08 2013-12-18 03:59:12 by luqing6879
[Gaussian] [已完结]量子化学参数△N解释 (4/1778) fangzong65 2013-12-12 2013-12-17 14:58:46 by 卡开发发
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