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[热点] 379求调剂 ?苦瓜不苦 2026-04-03 刚刚
[其他] 【讨论】关于SCF迭代，冥冥中自有天意？？ (6/1433) 鱼妃 2011-04-04 2011-06-08 21:02:55 by huakai8710
[其他] Introduction越写越短，Computational Details却越写越长    ( 1 2 ) (13/1352) yjcmwgk 2011-06-04 2011-06-08 17:11:39 by fatpig8832
[Gaussian] [已完结]下列关键词在什么时候用，大家看看 (2/454) aimonkey 2011-06-08 2011-06-08 16:01:58 by aimonkey
[Gaussian] [已完结]如何用Gaussian计算electron affinity，采用CNDO/S方法? (金币≥1)(2/46) kathy2008 2011-06-06 2011-06-08 15:38:09 by 00qiushi
[Gaussian] [已完结]这个错误怎么解决 (5/5252) xiaoboy185 2011-06-07 2011-06-08 15:04:46 by lixiaocat
[量化图形 ] [已完结]求助GaussSum 的问题 (0/542) sandy2011 2011-06-08 2011-06-08 14:07:41 by sandy2011
[Gaussian] [已完结]关于多个基组的问题 (2/354) daoshiliu 2011-06-07 2011-06-08 11:28:21 by daoshiliu
[Gaussian] [已完结]量化计算出的震动频率，震动类型Umbrella中文应该怎么说？ (1/352) lidapeng12 2011-06-08 2011-06-08 11:10:11 by yalefield
[Gaussian] [已完结]高斯中如何描述溶剂中键的断裂过程 (2/412) 20928140 2011-06-07 2011-06-07 23:04:38 by zhangmt
[量化新手 ] [已完结]结合能和结合自由能之间的区别？ (1/5232) sealanlan 2011-06-07 2011-06-07 22:35:58 by zhangmt
[其他] [已完结]如何得到t2g和eg轨道占据的比值 (0/2907) CMS7810 2011-06-07 2011-06-07 17:00:28 by CMS7810
[Gaussian] [已完结]求助gauss 09 说明书 (2/361) llhhvhnh 2011-06-07 2011-06-07 15:46:15 by llhhvhnh
[Gaussian] 【讨论】有人用Gaussian计算过（TiO2）n吗? (2/418) gmy1990 2011-03-09 2011-06-07 11:46:19 by gmy1990
[Semi-em ] [已完结]计算结合能纠结了，让我迷惑啊！ (5/1420) qianyang 2011-06-03 2011-06-07 10:53:03 by wenxianliu
[Gaussian] [已完结]gauss09 包含文件 的输入 (4/1014) llhhvhnh 2011-06-07 2011-06-07 10:14:42 by llhhvhnh
[Gaussian] [已完结]g03并行出错，求助！ (1/633) liuzhengjun0427 2011-06-06 2011-06-07 08:33:15 by abbott
[NBO/AIM] [已完结]求AIM2000的中文使用说明一份 (3/992) liujkbenben 2011-05-07 2011-06-07 08:26:42 by liujkbenben
[Gaussian] [已完结]结构优化中遇到的问题 (9/2135) charityqi 2011-05-31 2011-06-07 06:42:30 by zhou2009
[Gaussian] [已完结]GAUSSIAN初学计算错误 (7/1190) xsw841020 2011-06-06 2011-06-06 21:17:48 by 小白如水
[Gaussian] 高斯零点能校正因子如何获得 (5/1670) liuyusuc 2011-06-03 2011-06-06 17:31:42 by liuyusuc
[Gaussian] [已完结]可以用Gauss计算比较分子被氧化的难易吗？ (7/1699) kgyl 2011-06-02 2011-06-06 14:04:03 by 雪狼乖乖
[Gaussian] [已完结]请问谁用过CNDO/S计算过？ (金币≥1)(2/21) kathy2008 2011-06-06 2011-06-06 13:52:54 by zhou2009
[Gaussian] gussian 怎么计算摩尔体积和分子半径么？ (2/844) 小白如水 2011-06-05 2011-06-06 12:36:20 by 小白如水
[Gaussian] [已完结]在unix环境下怎么计算你要的激发态，并将其优化 (金币≥18)(1/60) leigang812 2011-06-01 2011-06-06 12:05:05 by jove1782
[Semi-em ] [已完结]TEOS或MTES水解缩合反应的反应焓变 (0/1089) 云淡天高 2011-06-06 2011-06-06 10:15:35 by 云淡天高
[Gaussian] [已完结]前线轨道 (2/353) sunlong650 2011-05-05 2011-06-06 09:54:50 by meteoric30
[Gaussian] [已完结]TDDFT计算中如何考虑旋轨耦合影响 (7/1226) S07111072 2011-06-03 2011-06-06 08:29:25 by S07111072
[其他] [已完结]怎么画出三维立体密度图，用什么软件，谢谢！ (1/1433) meyhf 2011-06-05 2011-06-06 01:13:48 by mchen10
[ADF/Dal ] [已完结][关贴]ADF中preparation energy的计算 (1/623) wcz2008 2011-05-15 2011-06-05 17:08:46 by zhangfq7112
[Gaussian] [已完结]新手求助 (1/265) wangsha00101 2011-06-04 2011-06-05 15:52:01 by yongma2008
[ChemOff ] [已完结]水中水分子与水分子之间的氢键键长 (5/5203) zhuzihan_2001 2011-06-04 2011-06-05 11:44:48 by zhou2009
[Gaussian] [已完结]NBO 布居分析的问题 (8/1323) forestwolf9291 2011-05-31 2011-06-04 17:12:16 by boylc789
[Gaussian] [已完结]各位大侠 帮忙算下这个分子的长度呀 谢谢 (0/227) 邹彬 2011-06-04 2011-06-04 16:00:25 by 邹彬
[其他] [已完结][关贴]gaussview保存画好的分子时，出现错误，请高手求解？ (1/911) chenshuo527 2011-06-04 2011-06-04 13:19:12 by gmy1990
[量化图形 ] [已完结]重金求教这样的自旋密度图是怎么画出来的，最好是实践过的虫子们 (3/1264) zhangdi6802 2011-06-02 2011-06-04 10:17:50 by zhangdi6802
[Gaussian] [已完结]核四极耦合常数的计算 (6/1167) liuyusuc 2011-05-27 2011-06-04 09:04:39 by liuyusuc
[Gaussian] 【求助】大家能帮我分析下计算静电势得到的cube文件数据吗？ (2/641) ronnie5031 2010-09-29 2011-06-03 20:49:17 by 我是丫头
[其他] 要不要自费体检呢…… (4/1069) 独孤狼 2011-06-02 2011-06-03 12:45:18 by wushidi
[其他] 中国科学院青岛生物能源与过程研究所模拟仿真团队兰峥岗研究员现公开招聘工作人员多名 (0/335) jqq1985 2011-06-03 2011-06-03 11:32:30 by jqq1985
[Gaussian] [已完结]轨道能量如何计算 (0/2424) blueybz 2011-06-03 2011-06-03 11:12:58 by blueybz
[Gaussian] 【求助】如何得到某位点的静电势参数？ (4/1059) spring965 2011-04-04 2011-06-03 10:24:16 by spring965
[Gaussian] 化学键长 (金币≥3)(1/51) 2007071536 2011-06-03 2011-06-03 10:05:08 by yjcmwgk
[Gaussian] [已完结]过渡态计算 (5/1013) rock0927 2011-06-02 2011-06-03 08:35:08 by 独孤狼
[Gaussian] guassian程序 (2/375) jingetiema61 2011-06-02 2011-06-02 19:11:15 by jingetiema61
[Gaussian] [已完结]高斯坐标输入 (0/681) rock0927 2011-06-02 2011-06-02 17:14:08 by rock0927
[Gaussian] [已完结]关于高斯 (0/180) wangyudany 2011-06-02 2011-06-02 16:46:09 by wangyudany
[Gaussian] [已完结]请问GaussView 5.0怎样在频率分析/简正模式中替换同位素 (0/448) 小p闲 2011-06-02 2011-06-02 14:03:31 by 小p闲
[Gaussian] [已完结]双自由基成分的计算死在128圈 (6/676) 求学者@凤子 2011-06-02 2011-06-02 10:44:26 by 求学者@凤子
[Gaussian] [已完结]过渡态计算 (4/1193) rock0927 2011-06-02 2011-06-02 09:09:01 by dx357
[其他] 看来今天不宜做课题。。。。。。    ( 1 2 ) (13/1335) yjcmwgk 2011-06-01 2011-06-01 20:59:50 by yjcmwgk
[Gaussian] 有用gausssum画过ecd的吗？ (金币≥1)(2/80) haweilan_sy 2011-05-26 2011-06-01 16:03:19 by haweilan_sy
[Gaussian] 【求助】Gaussian计算ECD结果如何显示 (1/710) happy20086928 2010-11-30 2011-06-01 14:52:07 by haweilan_sy
[Gaussian] [已完结]求助L914错误：Insufficient memory for a single shell combination in PrmRal (1/1012) oyljw 2011-06-01 2011-06-01 11:06:16 by lxying
[Gaussian] [已完结]求gaussian view 软件 (1/451) rock0927 2011-05-30 2011-06-01 10:29:19 by xjrf1314
[量化新手 ] [已完结]金属络合物的光谱如红外等，用什么方法计算 (0/199) chfwang 2011-06-01 2011-06-01 08:49:31 by chfwang
[Gaussian] [已完结]求助 (金币≥5)(4/37) dxjdmy 2011-05-30 2011-06-01 08:23:59 by dxjdmy
[Gaussian] [已完结]怎么算Raman spectra ？？？ (2/432) lixue510 2011-04-27 2011-05-31 19:26:16 by nannan0707
[Turbomo ] [已完结]【求助】请教rimp2优化的并行问题，非常感谢 (2/492) 屠户 2011-05-30 2011-05-31 18:05:52 by 屠户
[Turbomo ] turbomole能算晶体的能带和态密度吗？ (0/433) scq123 2011-05-31 2011-05-31 16:38:14 by scq123
[Gaussian] [已完结]输出文件错误指教 (1/539) 游子8921 2011-05-31 2011-05-31 16:30:58 by 小鱼-加油
[Gaussian] [已完结]分子笛卡尔坐标 (0/848) rock0927 2011-05-31 2011-05-31 12:30:50 by rock0927
[Gaussian] [已完结]What is the hybrid orbital of oxygen in n-butanol? (3/319) dewpoint 2011-05-31 2011-05-31 07:26:16 by mchen10
[Gaussian] [已完结]最近做毕业论文，有个问题不能理解，望各位老师们指教。 (金币≥2)(1/126) 军拥天下 2011-05-30 2011-05-31 07:24:44 by fooo
[其他] 【转载】刚刚接触量子化学的师弟师妹们一定要进这里面看看 (1/581) tangbaowei 2010-09-04 2011-05-30 20:47:36 by jianying8996
[其他] [已完结]利用AIM预测原子间的作用力时显示0x004128d0 指令引用的0x054c1000内存 (0/228) tangss1981 2011-05-30 2011-05-30 19:13:48 by tangss1981
[量化新手 ] [已完结]构建解析势能函数的方法 (1/612) buddy_84 2011-05-30 2011-05-30 18:25:41 by recoli
[其他] [已完结]provided that non-centrosymmetry is maintained in the bulk翻译 (金币≥1)(2/35) cloudyfrog 2011-05-29 2011-05-30 18:23:52 by skill2010
[量化新手 ] ZrO2晶体结构预测 (0/262) chinguk2004 2011-05-30 2011-05-30 18:10:03 by chinguk2004
[Gaussian] [已完结]最近做毕业论文，有个问题不能理解，望各位老师们指教。 (金币≥2)(0/42) 军拥天下 2011-05-30 2011-05-30 16:28:08 by 军拥天下
[Gaussian] [已完结]急求gaussian03软件 (2/738) 逝水流年sj 2011-05-28 2011-05-30 14:38:36 by chem_shilly
[Gaussian] 【求助】[求助]弱相互作用优化时是否需要BSSE校正？ (4/1296) spring965 2010-06-04 2011-05-30 11:42:45 by beefly
[Gaussian] 【求助】Gaussian 的客服端如何向服务器提交任务 (金币≥5)(3/58) liaoliqiong 2010-06-05 2011-05-30 11:02:53 by sangym
[Gaussian] 【求助】PCM能量计算求助 (5/1237) feiyang1210 2010-11-01 2011-05-30 10:14:35 by gaoyp0114
[Gaussian] [已完结]怎样用Gaussian软件计算不同的温度下的水的热力学? (0/368) lizh523 2011-05-30 2011-05-30 10:12:26 by lizh523
[Gaussian] [已完结]HOMO简并怎么处理 (4/638) 树上搭窝 2011-05-21 2011-05-30 09:58:24 by 树上搭窝
[Gaussian] 【求助】BSSE出错    ( 1 2 ) (金币≥100)(14/82) suxianxiang 2010-09-26 2011-05-30 08:36:18 by zmcommon
[Gaussian] 找过渡态 (4/601) wenxianliu 2011-05-26 2011-05-29 20:15:22 by maowenxue
[Gaussian] [已完结]求助，怎么让频率计算更加能多考虑低频 (2/261) NUPT 2011-05-29 2011-05-29 20:11:31 by NUPT
[Gaussian] [已完结]求助各位gaussian大侠 (4/815) sqh929 2011-05-28 2011-05-29 15:46:18 by 独唱团
[Gaussian] [已完结][关贴]溶液中静电能等的计算 (0/307) xylz6188 2011-05-29 2011-05-29 15:18:09 by xylz6188
[Gaussian] [已完结]高斯计算中如何得到键的重叠布居数？ (0/626) jdztcxy 2011-05-29 2011-05-29 13:58:04 by jdztcxy
[Gaussian] [已完结][关贴]紫外可见光谱的计算 (5/738) chemhehe 2011-05-28 2011-05-29 09:55:48 by wushidi
[其他] [关贴]the bulk solvent polarity parameter翻译 (金币≥1)(6/44) cloudyfrog 2011-05-27 2011-05-29 05:45:40 by recoli
[Molpro/ ] [已完结]正则轨道和自然轨道 (1/2406) mei1988925 2011-05-27 2011-05-28 19:32:24 by coolrainbow
[Gaussian] [已完结]关于POP=NBODel (3/444) forestwolf9291 2011-05-27 2011-05-28 11:23:13 by forestwolf9291
[Gaussian] [已完结]求助............... (1/221) chiweijie 2011-05-28 2011-05-28 11:07:58 by zmcommon
[Gaussian] 【求助】算结合能时取OUT文件的哪一个数据？ (4/777) shazhishao 2010-06-09 2011-05-28 10:34:24 by 天下枫叶
[Gaussian] [已完结]有两个问题很困惑！ (1/348) xcyqyz5233 2011-05-27 2011-05-27 17:49:22 by yongma2008
[Gaussian] [已完结]Gaussian 磁矩难题求解 (2/426) 醋溜小白菜 2011-05-25 2011-05-27 17:32:10 by 醋溜小白菜
[Gaussian] [已完结]铁氧卟啉氧化植物甾醇文献 铁氧卟啉氧化乙烯文献 (1/449) qinfang 2011-05-25 2011-05-27 16:43:20 by heyo_123
[Gaussian] [已完结][关贴]环糊精与药物模拟 (金币≥100)(0/39) 天下枫叶 2011-05-27 2011-05-27 15:36:19 by 天下枫叶
[Turbomo ] 【求助】求可用的turbomole版本    ( 1 2 ) (10/1792) 小白如水 2011-01-08 2011-05-27 14:59:21 by userhung
[Gaussian] [已完结]分子OPT和用TD-DFT计算吸收光谱必须使用相同的基组和弥散吗 (3/1477) wfr8killer 2011-05-09 2011-05-27 14:45:50 by meteoric30
[ADF/Dal ] [已完结]求助：ADF最新license，谢谢哈，呵呵 (3/944) lipeng87 2011-05-26 2011-05-27 13:33:23 by lipeng87
[其他] [已完结]翻译 分子the pyridinium-N-phenolate betaine dye (金币≥1)(6/52) cloudyfrog 2011-05-26 2011-05-27 12:06:09 by cloudyfrog
[Gaussian] [已完结]计算orbital composition    ( 1 2 ) (10/1938) meteoric30 2011-05-24 2011-05-27 10:11:33 by cavediger
[其他] [已完结]求助Bond-Bending Force 这个译成中文该怎么表述？ (评阅-5) (2/657) txf10 2011-05-27 2011-05-27 09:44:38 by 花落流水
[Gaussian] [已完结]金属离子怎么计算不对呢？大虫们帮忙看一下谢谢啊！ (3/936) 端木青 2011-05-26 2011-05-27 08:27:34 by kaegi
[Gaussian] 什么是所谓的using a balanced basis set和tz2p基组 (3/855) liuyusuc 2011-05-24 2011-05-27 08:00:03 by wushidi
[Turbomo ] [已完结]【turbomole】练习mpgrad所遇的问题，请求帮助，非常感谢 (0/579) 屠户 2011-05-26 2011-05-26 22:33:10 by 屠户
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