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全部 文章故事 个人文集 Gaussian 量化图形可视化软件 NBO/AIM ADF/Dalton Molpro/Molcas Gamess/Q-Chem HyperChem/NWChem ChemOffice Multiwfn Turbomole/ORCA SAPT/AOMix/Swizard Semi-empirical 量化新手直通车 Linux应用 其他 版务
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[热点] 国自然申请面上模板最新2026版出了吗？ lice_1987 2026-01-17 刚刚
[Gaussian] [已完结]cub文件减法问题 (1/538) lmyiop 2012-12-14 2012-12-14 15:02:25 by zhou2009
[Gaussian] [已完结]关于高斯二阶极化率的原子单位和国际单位的转换 (1/1310) xxjiang 2012-12-13 2012-12-14 11:25:18 by exabyss916
[Linux应 ] [已完结]高人求教 ，F-Cecure SSH Client 怎么样实现在非实验室的条件下远程登录？ (4/1170) lijing00011 2011-12-23 2012-12-13 20:02:31 by modest
[Gaussian] [已完结]构型优化和文献不一致怎么办？ (8/1083) wofjg2008 2012-12-11 2012-12-13 16:27:22 by fatpig8832
[Molpro/ ] [已完结]molpro 算例求助 (0/435) duthg 2012-12-13 2012-12-13 16:12:00 by duthg
[Gaussian] [已完结]求助如何计算甲基苯炔的能量以及电荷密度 (0/211) 日光倾城echo 2012-12-13 2012-12-13 15:57:50 by 日光倾城echo
[其他] [已完结]金属结核能 (3/330) 179510317 2012-12-13 2012-12-13 14:25:46 by 179510317
[量化新手 ] [已完结]量化初级同学，想请教一下关于分子磁体方面的研究 (0/260) 幸福方方 2012-12-12 2012-12-13 14:16:36 by 幸福方方
[Gaussian] [已完结]如何用高斯计算spin-rotation canstant? (0/552) mswang1971 2012-12-11 2012-12-13 14:14:47 by mswang1971
[Turbomo ] [已完结]Turbomole结构优化金属有机簇出错 (0/585) hjlyyc 2012-12-12 2012-12-13 14:12:56 by hjlyyc
[量化新手 ] [已完结]量子力学问题急求帮助，在线等。 (0/397) 杜兰 2012-12-13 2012-12-13 11:46:53 by 杜兰
[Gaussian] [已完结]算反应活化能需要完全优化反应物吗？ (2/503) t13340033021 2012-12-11 2012-12-12 18:23:59 by ZZU2011
[Gaussian] [已完结]考虑溶剂化效应时出现虚频怎么办？    ( 1 2 ) (评阅-40) (14/1534) xiaowandouer 2012-12-03 2012-12-12 17:50:33 by wangsihang
[Gaussian] [已完结]【求助】6-31基组能算出构型6-311怎么都算不出来？ (4/741) xiayan25 2012-12-10 2012-12-12 16:23:12 by ZZU2011
[Gaussian] [已完结]Gaussian 报错 谢谢各位了 (3/807) daniell251 2012-12-12 2012-12-12 10:20:28 by daniell251
[Gaussian] [已完结]过氧键 均裂 (4/1405) yanruo1990 2012-12-10 2012-12-11 22:37:32 by huilaoshu999
[Gaussian] [已完结]反应通道 (3/543) lmingshu 2012-12-10 2012-12-11 21:43:11 by lingch1990
[Gaussian] [已完结]利用DFT计算优化分子离子，如何选择U还是Rb3lyp？ (7/1114) luosizuo 2012-12-10 2012-12-11 20:23:34 by superfcc
[Gaussian] [已完结]如何在gaussian view03中画一中虚线的键？？？ (8/2776) 铁甲威虫 2012-12-10 2012-12-10 21:27:54 by luosizuo
[量化新手 ] [已完结]求助文献下载（已附地址） Wiley (评阅+1) (1/556) lozai 2012-12-10 2012-12-10 21:19:15 by znphoon_ok
[Gaussian] [已完结]请问这个势能面扫描文件哪错了    ( 1 2 ) (11/1743) sheandliwei 2012-12-05 2012-12-10 20:13:36 by sheandliwei
[其他] [已完结]醋酸铜每个氧向铜提供的电子数 (0/220) 幸福男人 2012-12-10 2012-12-10 19:11:55 by 幸福男人
[其他] [已完结]polyrete (0/275) cj陈娇 2012-12-10 2012-12-10 14:26:32 by cj陈娇
[Gaussian] [已完结]势能面扫描 (6/720) weilikang 2012-11-27 2012-12-10 14:03:33 by luosizuo
[Gaussian] [已完结]溶剂化作用对结合能的影响 (0/779) superfcc 2012-12-10 2012-12-10 11:33:28 by superfcc
[Gaussian] [已完结]如何计算溶剂对反应的影响 (1/646) liujkbenben 2012-12-06 2012-12-10 11:24:11 by superfcc
[其他] [已完结]振子强度的计算 (评阅+2) (4/1657) loverainyday 2012-11-27 2012-12-10 00:15:59 by wisdom182
[其他] [已完结]理论计算 结构优化和紫外能级跃迁求助 (1/441) renshenglu0 2012-12-07 2012-12-09 23:19:37 by wisdom182
[Gaussian] [已完结]求助一篇博士论文，作者是北京师范大学的陈世稆！导师方维海 (1/857) luosizuo 2012-11-14 2012-12-09 16:57:10 by nickey910
[Gaussian] [已完结][关贴]Z-matrix中常用化学键长度 (1/564) 490105179 2012-12-08 2012-12-09 10:49:13 by t13340033021
[Gaussian] [已完结]请问高斯如何使用自己输入的基组？ (2/2253) crystal6999 2012-12-07 2012-12-09 10:46:16 by luosizuo
[Gaussian] [已完结]快疯了 用QST2算过渡态 重复N次都出错 (6/995) tangshi141 2012-04-30 2012-12-09 07:43:23 by dai_shen844
[Gaussian] [已完结][关贴]关于得到分子波函数的问题    ( 1 2 ) (QC强帖+1)(12/2343) feynman1965 2012-11-14 2012-12-09 02:58:55 by virtualzx
[Gaussian] [已完结]求牛人解决运行报错问题    ( 1 2 ) (18/1710) sweety0807 2012-12-06 2012-12-08 20:26:39 by sweety0807
[ADF/Dal ] [已完结]几何优化问题 (0/324) wucx1234 2012-12-08 2012-12-08 17:23:48 by wucx1234
[量化新手 ] [已完结]gaussian view5.0 算不了HOMO,LUMO轨道？？    ( 1 2 ) (16/2309) lingao 2012-09-23 2012-12-08 13:43:56 by 490105179
[Gaussian] [已完结]关于内坐标的问题 (6/1711) feynman1965 2012-10-13 2012-12-08 13:11:50 by chenggong2008
[Gaussian] [已完结]gaussian的集群计算 (0/713) kent1022 2012-12-07 2012-12-08 10:01:37 by kent1022
[Gaussian] [已完结]过渡态 (7/834) B612 2012-12-05 2012-12-07 21:04:29 by ryxiao
[Gaussian] [已完结]这种复合物该怎么计算？ (5/1348) nedved33 2012-06-28 2012-12-07 18:31:05 by 喻儿在线
[Gaussian] [已完结]请问 Calculated ORD Gaussian 如何输入？ (0/310) chuchu6816 2012-12-07 2012-12-07 14:16:30 by chuchu6816
[Gaussian] [已完结]分子极化率计算求教 (2/396) emai1l 2012-12-07 2012-12-07 14:07:28 by emai1l
[Semi-em ] [已完结]lnux下如何安装mpoac (1/662) astringent 2012-12-07 2012-12-07 13:17:23 by gmy1990
[Gaussian] [已完结]高斯03计算的时候出现，Diagonalization in DiagDN via DSPEV failed (0/308) luosizuo 2012-12-07 2012-12-07 09:54:13 by luosizuo
[Gaussian] [已完结]下载赝势基组的使用    ( 1 2 ) (10/2075) t13340033021 2012-12-05 2012-12-06 22:55:43 by t13340033021
[Gaussian] [已完结]error in internal coordinate (1/495) wangsihang 2012-12-04 2012-12-06 22:47:10 by 半截烟洋洋
[Gaussian] [已完结]关于3MLCT的问题？ (3/984) thonry 2012-12-04 2012-12-06 20:47:52 by lihb734
[Gaussian] [已完结]关于TD-DFT优化构型并计算频率的问题    ( 1 2 ) (12/2887) suosuosky 2012-03-07 2012-12-06 20:00:26 by zyhappy
[Gaussian] [已完结]gaussian优化收敛问题 (2/572) celine蔡 2012-12-05 2012-12-06 15:25:38 by chhuang0802
[Gaussian] [已完结]不能提交任务 (3/777) fdyuxchn 2012-12-05 2012-12-06 12:26:02 by chembetsey
[其他] [已完结]number of LUMO level per volume for triplet states in N3 dye (1/327) acnes 2012-12-06 2012-12-06 10:54:48 by zhoufeng1982
[Gaussian] [已完结]求自旋多重度的算法，请高手解答一下，急用。先谢谢了。 (2/440) wofjg2008 2012-12-06 2012-12-06 10:01:23 by wofjg2008
[Gaussian] [已完结]高斯在计算BOMD时报错，在03上计算总是错，而在09上计算没有问题。 (2/800) luosizuo 2012-12-05 2012-12-06 09:36:21 by luosizuo
[ADF/Dal ] [已完结]ADF使用方法的视频 (3/1137) wucx1234 2012-10-03 2012-12-06 08:09:46 by wucx1234
[Gamess/ ] [已完结]求助，用GAMESS的GVB-PP计算F2体系的问题。 (1/644) musterants 2012-12-02 2012-12-05 23:49:25 by musterants
[Gaussian] [已完结]高斯错误Diagonalization in DiagDN via DSPEV failed (0/962) luosizuo 2012-12-05 2012-12-05 21:53:44 by luosizuo
[HyperCh ] [已完结][关贴]请教NWchem中的swap和reorder这两个directive是什么意思？ (3/893) cenwanglai 2012-11-22 2012-12-05 20:54:03 by beefly
[Gaussian] [已完结][关贴]大分子的静电势图的问题 (3/566) 铁甲威虫 2012-12-04 2012-12-05 20:36:32 by 铁甲威虫
[Gaussian] [已完结]急求ｃｈｅｍｏｆｆｉｃｅ　２００４ (3/555) vivi9988 2012-12-05 2012-12-05 20:28:40 by vivi9988
[其他] [已完结]含砷，氯分子方法和机组请教 (0/248) wangf811 2012-12-05 2012-12-05 14:06:15 by wangf811
[Gaussian] [已完结]跪求Windows下的并行Gaussian (2/510) lixf 2012-02-21 2012-12-05 13:21:02 by luojin7653
[Gaussian] [已完结]高斯加电场 (0/1064) luob 2012-12-05 2012-12-05 10:35:35 by luob
[Gaussian] [已完结]求助关于染料敏化太阳能电池中氧化还原介质的计算方面 (1/324) caihongguodu 2012-12-04 2012-12-05 09:52:46 by caihongguodu
[Gaussian] [已完结]求助如何计算构效关系中的分子结构参数 (1/547) njuctchem 2012-12-01 2012-12-05 09:40:04 by CKX
[Linux应 ] [已完结]polyrate计算速率常数-这两个输入文件能否得出结果 (1/440) ping_liu 2012-10-25 2012-12-05 09:18:40 by arsc
[其他] [已完结]原子轨道和波函数 (5/1601) lrlrwu 2012-11-04 2012-12-04 20:49:20 by 雪狼乖乖
[Gaussian] [已完结]如何对所研究的体系，选择合适的自洽场收敛方法 (0/327) luosizuo 2012-12-04 2012-12-04 19:47:36 by luosizuo
[Gaussian] [已完结]学校集群上拿到的chk文件没法用formchk或GV读出问题 (4/511) t13340033021 2012-12-04 2012-12-04 19:30:24 by t13340033021
[Gaussian] [已完结][关贴]在GV下大分子静电势图的问题 (3/307) 铁甲威虫 2012-12-02 2012-12-04 18:50:11 by 铁甲威虫
[Gaussian] [已完结]不小心用Xftp把计算结果删了，求恢复:( (4/1190) dlchicken 2012-12-04 2012-12-04 18:02:55 by dlchicken
[Gaussian] [已完结]请大家帮忙看看审稿意见 (8/975) liujkbenben 2012-12-04 2012-12-04 16:51:30 by liujkbenben
[Gaussian] [已完结]NBO5.0计算问题 (1/632) lixiaona158 2012-12-03 2012-12-04 15:05:01 by 我的未来bsm
[Gaussian] [已完结]如何找反应物产物？ (2/353) wangsihang 2012-12-04 2012-12-04 14:51:41 by luosizuo
[Semi-em ] [已完结]就剩这么点金币了，很少，但求大家帮帮忙 (4/831) 猪猪爱吃肉 2012-12-03 2012-12-04 11:08:57 by jingchuan@
[Gaussian] [已完结]求助 计算以中性分子优化结构下 带一个单位正电荷 能量 (1/382) lozai 2012-12-04 2012-12-04 10:32:47 by lozai
[Gaussian] [已完结]高斯出错 (1/331) lmingshu 2012-12-02 2012-12-04 10:05:01 by 左手疗伤
[Gaussian] [已完结]IRC问题。 (1/263) wangsihang 2012-12-03 2012-12-04 08:26:05 by gauss98
[Gaussian] [已完结]关于溶剂化能的问题？SMD，dovacuum，externaliteration，PCM，radii等，谢谢    ( 1 2 ) (16/2028) 南飞探 2012-11-27 2012-12-03 22:26:48 by 南飞探
[其他] [已完结]各位大侠请帮忙计算span80、tween60、OP-10的分子表面积 (1/329) jakielgh 2012-12-01 2012-12-03 18:54:17 by jakielgh
[量化新手 ] [已完结]极化作用研究问题 (3/438) lmyiop 2012-11-30 2012-12-03 18:39:08 by 游子8921
[Gaussian] [已完结]分子优化求助    ( 1 2 ) (QC强帖+1)(11/1017) renren123123 2012-11-26 2012-12-03 16:37:39 by huilaoshu999
[Gaussian] [已完结]高斯计算问题 (2/420) 1264761770 2012-12-03 2012-12-03 16:21:46 by huilaoshu999
[Gaussian] [已完结]NBO计算出错 (2/541) duweiyuan 2012-12-03 2012-12-03 14:45:09 by duweiyuan
[量化新手 ] [已完结][关贴]如何得到d轨道对homo能级的贡献 附图 (2/467) sss0234 2012-11-29 2012-12-03 13:18:38 by sobereva
[Gaussian] [已完结]求助一篇文献（纯高斯计算19F的J耦合的就行） (0/266) yxfwelldone 2012-12-03 2012-12-03 11:46:48 by yxfwelldone
[文章故事] [已完结]2A+2B-->2TS-->2C的能垒怎么描述？ (0/395) fatpig8832 2012-12-01 2012-12-03 11:06:57 by fatpig8832
[Molpro/ ] [已完结]molpro中的单位问题 (1/626) yml956 2012-12-03 2012-12-03 10:34:18 by yml956
[Gaussian] [已完结]求助，原子簇模型和周期性模型的优缺点 (2/317) jasondu 2012-12-02 2012-12-03 09:52:37 by jasondu
[NBO/AIM] [已完结]用gauss09算AIM2000的.wfn文件怎么写输入文件啊 (1/407) wucx1234 2012-11-03 2012-12-03 09:37:05 by zhuohongying
[Gaussian] [已完结]如何用Gaussian view 画轨道能级图？ (3/3133) 铁甲威虫 2012-12-02 2012-12-02 12:12:06 by huilaoshu999
[Gaussian] [已完结]用ccdc查左旋葡聚糖的结构 (0/293) zbxxxyyy 2012-12-02 2012-12-02 10:19:50 by zbxxxyyy
[Gaussian] [已完结]过渡态 (4/430) cj陈娇 2012-11-28 2012-12-01 20:21:00 by xy00083789
[Gaussian] [已完结]羟基自由基反应没有找到过渡态，投出去reviewer不相信，如何说服reviewer (8/1312) ryxiao 2012-11-29 2012-12-01 20:13:12 by xy00083789
[Gaussian] [已完结]构型翻转 (4/573) lmingshu 2012-11-28 2012-12-01 18:53:43 by xy00083789
[Gaussian] [已完结]怎么用gaussian看分子对称数 (2/879) mulinsen19 2012-11-30 2012-12-01 16:47:15 by mulinsen19
[Gaussian] [已完结]关于gaussian优化计算前的预优化问题 (2/866) celine蔡 2012-11-30 2012-12-01 15:12:05 by luojin7653
[Gamess/ ] [已完结]Qchem并行任务分配 (0/684) oyezzy 2012-11-30 2012-11-30 21:22:34 by oyezzy
[其他] [已完结]请问：正庚烷各键键能数据 (0/317) guoluren85 2012-11-30 2012-11-30 19:29:38 by guoluren85
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