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[热点] 售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急 AS6fX1tr1on4 2026-08-02 刚刚
[HyperCh ] 【求助】求助，hyperchem做单点计算时出现“unable to start backend process newton� (3/859) jj2006 2010-09-27 2011-06-21 20:48:42 by jj2006
[Gaussian] gen的用法 (1/639) bluejh 2011-06-21 2011-06-21 12:09:47 by gmy1990
[Gaussian] 【求助】高斯收敛出错 (4/1277) lingznpmg 2011-03-24 2011-06-20 16:09:13 by hairan
[Gaussian] 【求助】大家跑一下这个练习吧？【已解决】 (5/852) snoopyzhao 2010-05-03 2011-06-18 17:13:55 by chshengyao
[Gaussian] 【求助】位移收敛 力和能量不再变化但不收敛 (2/924) angelxsw 2011-04-09 2011-06-18 09:26:38 by hairan
[其他] 第十一届全国量子化学会议~相关文献啥时候能分享哈啊，嘎嘎~ (2/548) 奔鲨 2011-06-17 2011-06-17 18:22:41 by 独孤狼
[其他] 【求助】怎样在 MOLKEL5.4 调节静电势的取值范围 (1/472) yap1985 2010-12-27 2011-06-16 17:01:06 by 凌夏V艾
[Gaussian] 在linux下如何查看Gaussian 运行的任务 (3/1964) herarysara 2011-06-15 2011-06-16 16:25:42 by herarysara
[其他] 有没有可能溶剂极性越大,π→π*跃迁的最大吸收波长蓝移 (2/947) haibo66878779 2011-06-15 2011-06-16 12:48:57 by Jasminer
[其他] Ab into molecular dynamics (4/884) bianyuan2680 2011-06-15 2011-06-16 09:36:41 by bianyuan2680
[Turbomo ] 【求助】turbomole的输入文件 (3/1852) peterman 2011-02-13 2011-06-15 20:05:03 by pwzhou
[Gaussian] gaussian 激发态优化后的chk文件和荧光计算后的chk文件有何不同 (5/1726) andy_d 2011-05-24 2011-06-15 10:46:18 by andy_d
[量化新手 ] π电子态的势能曲线是两条重合么 (1/350) shinee 2011-06-13 2011-06-14 06:57:25 by mchen10
[Gaussian] 大家都是怎么学习使用Gaussian的？ (1/1148) willcy722 2011-06-13 2011-06-13 19:13:48 by 独孤狼
[其他] 有谁用过重庆正睿的服务器？ (0/488) zhongcm 2011-06-13 2011-06-13 15:45:27 by zhongcm
[Gaussian] 【求助】Raman频率计算    ( 1 2 ) (15/1839) 学员7x1BDe 2010-08-18 2011-06-13 15:17:28 by iacwj03
[其他] 清华大学精密仪器系招聘量子化学背景博士后1-2名 (16/1846) mtb03 2011-06-09 2011-06-13 10:09:56 by mtb03
[Gaussian] [关贴][已完结]DFT-D没有铱的参数？ (3/612) yjcmwgk 2011-06-12 2011-06-12 09:30:37 by yjcmwgk
[ADF/Dal ] 【求助】用ADF计算ELF(electron localization function) (6/1822) wcz2008 2010-10-22 2011-06-12 00:29:42 by wcz2008
[Gaussian] 计算完后结果分析 如何能保存成pdb画出cartoon或者stick图 并且保存残基信息 (0/390) asaki 2011-06-10 2011-06-10 15:32:10 by asaki
[Gaussian] 甲醇化学位移计算 (评阅+5) (4/2379) 043114076 2011-06-09 2011-06-10 15:14:08 by recoli
[Gaussian] Oniom方法 外层原子是不是不能固定 (0/296) voleyes 2011-06-09 2011-06-09 22:34:04 by voleyes
[Gaussian] 【求助】键能的计算 (3/1330) dxjdmy 2011-04-02 2011-06-09 18:41:19 by 洁云
[其他] 弱问，这个研究方向的应该找什么工作呢？    ( 1 2 3 ) (22/3008) charityqi 2011-06-06 2011-06-09 17:38:30 by woxiangfei
[Gaussian] 关于L502 ERROR (9/2163) XYLF 2011-06-08 2011-06-09 12:07:44 by yongleli
[Gaussian] 跟各位高手交流一下：大家是什么时候开始接触量化的？ (25/3467) 寒雨人生 2011-06-05 2011-06-09 00:13:13 by 朱慧鹏
[其他] 【讨论】关于SCF迭代，冥冥中自有天意？？ (6/1848) 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 ) (13/1529) yjcmwgk 2011-06-04 2011-06-08 17:11:39 by fatpig8832
[Gaussian] 【讨论】有人用Gaussian计算过（TiO2）n吗? (2/441) gmy1990 2011-03-09 2011-06-07 11:46:19 by gmy1990
[Gaussian] 高斯零点能校正因子如何获得 (5/1814) liuyusuc 2011-06-03 2011-06-06 17:31:42 by liuyusuc
[Gaussian] gussian 怎么计算摩尔体积和分子半径么？ (2/884) 小白如水 2011-06-05 2011-06-06 12:36:20 by 小白如水
[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？ (2/698) 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…… (4/1218) 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 (0/363) jqq1985 2011-06-03 2011-06-03 11:32:30 by jqq1985
[Gaussian] 【求助】如何得到某位点的静电势参数？ (4/1232) 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] guassian程序 (2/411) jingetiema61 2011-06-02 2011-06-02 19:11:15 by jingetiema61
[其他] 看来今天不宜做课题。。。。。。    ( 1 2 ) (13/1396) 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 (1/735) happy20086928 2010-11-30 2011-06-01 14:52:07 by haweilan_sy
[Turbomo ] turbomole能算晶体的能带和态密度吗？ (0/470) scq123 2011-05-31 2011-05-31 16:38:14 by scq123
[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 (1/602) tangbaowei 2010-09-04 2011-05-30 20:47:36 by jianying8996
[量化新手 ] ZrO2晶体结构预测 (0/297) chinguk2004 2011-05-30 2011-05-30 18:10:03 by chinguk2004
[Gaussian] 【求助】[求助]弱相互作用优化时是否需要BSSE校正？ (4/1441) 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 (5/1470) feiyang1210 2010-11-01 2011-05-30 10:14:35 by gaoyp0114
[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 (4/652) wenxianliu 2011-05-26 2011-05-29 20:15:22 by maowenxue
[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
[Gaussian] 【求助】算结合能时取OUT文件的哪一个数据？ (4/848) shazhishao 2010-06-09 2011-05-28 10:34:24 by 天下枫叶
[Turbomo ] 【求助】求可用的turbomole版本    ( 1 2 ) (10/1923) 小白如水 2011-01-08 2011-05-27 14:59:21 by userhung
[Gaussian] 什么是所谓的using a balanced basis set和tz2p基组 (3/983) liuyusuc 2011-05-24 2011-05-27 08:00:03 by wushidi
[Gaussian] 对于含有未成对但是自旋相反单电子的体系，如何处理？ (金币≥80)(10/72) flowerge 2011-05-25 2011-05-26 15:18:15 by dongkaiyu430
[NBO/AIM] Gaussview中分子结构的复制 (2/2705) liuyusuc 2011-05-25 2011-05-26 13:13:53 by liuyusuc
[量化新手 ] 【求助】环糊精的坐标结构信息 (9/1357) sheskybird 2010-05-08 2011-05-26 11:36:49 by meteoric30
[Gaussian] 建议新建在QM/MM板块！ (1/400) vividelife 2011-05-26 2011-05-26 10:21:28 by yjcmwgk
[Gaussian] 【求助】势能面最后数据提取 (4/890) shenhai1315 2011-03-29 2011-05-26 09:18:04 by suosuosky
[Gaussian] 【讨论】大家讨论下计算弱键的方法-氢键，卤键 (9/2629) ronnie5031 2010-11-18 2011-05-25 16:58:52 by suosuosky
[Gaussian] 团簇中电荷迁移（Charge Transfer）与那些因素有关？ (1/402) LuPeng5366 2011-05-22 2011-05-25 16:50:36 by lihb734
[其他] A与B单组份互相转化的问题求助 (0/216) bournechan 2011-05-25 2011-05-25 14:55:40 by bournechan
[NBO/AIM] 卤代烃电荷计算 (0/338) liuyusuc 2011-05-25 2011-05-25 12:47:08 by liuyusuc
[其他] 学这个专业对于未来的思考 (2/549) sealanlan 2011-05-24 2011-05-24 23:00:37 by beefly
[Gaussian] 菜鸟发问？？？ (4/567) jingetiema61 2011-05-22 2011-05-24 11:18:23 by jingetiema61
[ADF/Dal ] [专家] 【资源】Dalton新功能预览 (评阅+3) (6/938) beefly 2010-10-15 2011-05-24 06:29:59 by ikea1984
[Molpro/ ] 【求助】请高手帮帮忙，帮我看下是什么回事？ (3/887) mei1988925 2011-03-28 2011-05-22 15:37:44 by sangym
[量化新手 ] 【求助】新手请教：量子化学可以计算反应动力学方程吗 (7/1289) 290246362 2011-03-30 2011-05-21 19:39:50 by huangshp
[Turbomo ] 【求助】含DFT-D方法的软件 (6/1807) tiechong 2010-07-19 2011-05-21 18:54:33 by lihb734
[Gaussian] 体系的波函数如何写出来？ (1/1008) 新世纪 2011-05-18 2011-05-20 21:55:26 by sculhf
[Gaussian] 【已解决】scan只输出一个能量值 (12/1837) hfdaiyun 2011-04-12 2011-05-20 16:52:01 by blueybz
[其他] 【其他】五月在合肥开的量化会，有人去玩吗？    ( 1 2 3 ) (评阅+5) (20/1533) 鱼妃 2011-04-02 2011-05-20 16:31:19 by kaegi
[Gaussian] DFT计算分子的能量，是应该用实验构型，还是自己的计算收敛优化构型？ (0/406) 奔鲨 2011-05-20 2011-05-20 11:56:18 by 奔鲨
[其他] 遇PQS（Parallel Quantum Solution）有感 （纯水） (8/1552) mchen10 2011-05-18 2011-05-19 23:12:24 by mchen10
[Linux应 ] 【求助】Ubuntu版的Linux下运行高斯可以吗？ (7/1894) hhaifeng 2010-11-19 2011-05-19 16:55:04 by huweny87
[其他] Angew居然也乌龙啦！    ( 1 2 ) (评阅+3) (13/2658) yjcmwgk 2011-05-17 2011-05-19 09:01:09 by fandage
[Gaussian] 【求助】Error termination request processed by link 9999. (9/2789) a-b-c 2011-04-06 2011-05-18 21:41:25 by kaegi
[Gaussian] 关于MP2/6-31+G*的应用 (5/1483) vsl74 2011-05-17 2011-05-18 15:42:54 by agent99
[Gaussian] 【求助】如何在高斯中加入电场，请给个例子，谢谢啦 (3/1266) djl2008d 2011-03-06 2011-05-18 14:54:47 by zml2009
[量化图形 ] 【求助】鬼原子 (7/1302) zhaoxia2501 2010-06-28 2011-05-18 09:18:08 by liuzhengjun0427
[其他] 版主牛X (6/1064) quantumor 2011-05-17 2011-05-17 18:57:15 by youzhizhe
[Gaussian] 如何判断自己用的高斯软件是32位的还是64位的？ (12/3507) lorna639 2011-05-14 2011-05-17 17:07:10 by abdoman
[Gaussian] 一个关于BSSE校正的问题 (8/1622) liuzhengjun0427 2011-05-14 2011-05-17 14:31:31 by crystal_wang_82
[Gamess/ ] 请教如何继续中断的gamess计算 (5/1295) zbb9356 2011-05-06 2011-05-17 01:14:27 by galaxyqtm
[Gaussian] 一个关于gaussian坐标的问题 (3/980) liuzhengjun0427 2011-05-16 2011-05-16 19:42:54 by liuzhengjun0427
[版务] [关贴]数月没给专家+版主发福利了！刚向山羊要了点经费，发工资！鼓励量化版的专家+版主 (1/395) heyo_123 2011-05-16 2011-05-16 15:39:30 by gmy1990
[量化新手 ] 【求助】一个关于ZnO的论文中的术语的问题 (1/360) chaoma95 2011-03-01 2011-05-16 11:02:00 by lwrobinson
[Molpro/ ] 【求助】CISD 计算相互作用能为什么是正值？谢谢 (7/2015) feition2008 2010-07-04 2011-05-16 10:56:16 by ronnie5031
[其他] [关贴]跟帖捐金币，每个回帖捐赠金币十个。    ( 1 2 ) (50/3813) cenwanglai 2011-05-14 2011-05-15 22:24:13 by gmy1990
[Gaussian] 【求助】过渡金属催化 三苯基磷配体 (7/1943) husnjls 2010-10-08 2011-05-14 15:26:48 by chzhyyxh
[量化新手 ] 关于Gaussian的TDDFT各项贡献的系数平方和不为0.5的疑惑 (0/366) andyO5O6 2011-05-12 2011-05-14 11:54:29 by andyO5O6
[Gaussian] 审稿建议,帮忙看看!    ( 1 2 ) (14/2167) zhficcas 2011-05-10 2011-05-14 06:17:49 by zhficcas
[Gaussian] 用高斯计算，想买一台小型服务器自家用，请大家帮忙参考 (5/2075) lorna639 2011-05-12 2011-05-13 22:31:52 by hairan
[ADF/Dal ] 【求助】如何在ADF程序中完成这样的输入命令 (8/1476) yap1985 2010-04-01 2011-05-13 09:13:14 by slay3
[其他] [专家] 这个世界上，油不让人放心，奶不让人放心，就连CCSD(T)也不让人放心 (8/1867) beefly 2011-05-11 2011-05-12 22:47:48 by scelab
[Gaussian] 【求助】opt=QST2输入方法 (10/2739) gldou 2011-04-02 2011-05-12 09:02:31 by gldou
[其他] 电子激发 (金币≥1)(1/72) 撒哈拉的精彩 2011-05-10 2011-05-11 23:25:33 by liqx
[Gaussian] 【求助】重金：过渡态，三个虚频！ (19/3365) lizhfe2003 2011-04-17 2011-05-10 21:05:57 by liyuanhe211
[其他] 如何突破做计算化学的瓶颈？ (3/1048) sealanlan 2011-05-09 2011-05-10 16:39:46 by sealanlan
[Gaussian] 【求助】关于优化时出现断键的现象 (7/1614) fegnzaixie 2010-07-18 2011-05-10 09:01:25 by invincibly
[Gaussian] 【火大】Gaussian的Cubegen命令中Laplacian选项是bug。原因找到了 (评阅+3) (3/1827) yjcmwgk 2011-04-15 2011-05-09 19:50:27 by boylc789
[其他] 【讨论】北师大和清华的量化专业哪个好 (6/1507) zmcommon 2011-03-18 2011-05-09 19:49:48 by xuexs
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