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[热点] 售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急 pwtWF7Qmx6Jw 2026-11-03 刚刚
[Gaussian] [已完结]gaussian03计算出的拉曼光谱数据怎么在orgin中作图？ (6/2875) iacwj03 2011-06-13 2011-06-22 10:56:45 by yhaih52
[HyperCh ] 【求助】求助，hyperchem做单点计算时出现“unable to start backend process newton� (3/912) jj2006 2010-09-27 2011-06-21 20:48:42 by jj2006
[其他] [已完结]charging free energies 是什么意思 (0/448) sunxy20002 2011-06-21 2011-06-21 17:31:04 by sunxy20002
[Gaussian] [已完结]求助用G98算一个结构的单点能 (8/1297) zln1987 2011-06-20 2011-06-21 16:34:37 by 独唱团
[其他] [已完结]不知发这里合适不？求富勒烯C82的isomer (5/1328) chenweiguang 2011-06-20 2011-06-21 15:26:01 by bay__gulf
[Gaussian] [已完结]如何用chk文件继续计算 (3/2268) herarysara 2011-06-20 2011-06-21 15:12:19 by herarysara
[Gaussian] [已完结]帮我计算下这两个分子的HOMO,HOMO+1，LUMO,LUMO+1吧，谢谢 (8/1919) yehuoo 2011-06-21 2011-06-21 13:27:11 by gmy1990
[Gaussian] gen的用法 (1/681) bluejh 2011-06-21 2011-06-21 12:09:47 by gmy1990
[Gaussian] [已完结][关贴]计算频率出错 (0/346) flash8407 2011-06-21 2011-06-21 09:40:23 by flash8407
[Gaussian] [已完结]高斯中的ONIOM是什么意思 (1/1753) hxtlc 2011-06-21 2011-06-21 09:38:45 by 独孤狼
[Gaussian] [已完结]高斯中每个振动的约化质量是如何计算出来的 (4/3097) liuyusuc 2011-06-18 2011-06-20 18:05:24 by liuyusuc
[Gaussian] 【求助】高斯收敛出错 (4/1359) lingznpmg 2011-03-24 2011-06-20 16:09:13 by hairan
[Gaussian] [已完结]偶极矩向量M的对称性 (评阅+100) (7/1218) gmy1990 2011-06-20 2011-06-20 16:08:11 by gmy1990
[Gaussian] [已完结]过渡态查找 (4/629) rulongxu 2011-06-20 2011-06-20 10:24:21 by 独孤狼
[Gaussian] [已完结]量化反应 (1/500) herarysara 2011-06-20 2011-06-20 10:19:58 by 独孤狼
[Gaussian] [已完结]怎么用高斯算激发态? (3/1033) kekemi_1127 2011-06-14 2011-06-19 22:29:40 by kekemi_1127
[Gamess/ ] [已完结]gamess_运行unset echo怎么解决 (2/812) xiaowu787 2011-06-19 2011-06-19 21:33:33 by xiaowu787
[Gaussian] [已完结]求助Gaussian 03计算问题 (1/556) flyqzy 2011-06-19 2011-06-19 21:01:40 by 独孤狼
[ADF/Dal ] [已完结]求助：如何分析多原子分子间所形成的化学键（而不是分子轨道）的原子轨道成分 (1/652) lipeng87 2011-06-19 2011-06-19 21:00:33 by 独孤狼
[Gaussian] [已完结]过渡态计算出错 (5/2068) rock0927 2011-06-17 2011-06-19 12:01:35 by aimonkey
[量化新手 ] [已完结]求助谐振频率与非谐振频率 (1/935) shinee 2011-06-18 2011-06-18 18:18:12 by racoon01
[其他] [已完结]求一个解薛定谔方程的程序（有链接） (3/1509) wjwang123 2011-06-18 2011-06-18 17:49:01 by 761479235
[其他] 美国物理联合会正式发布了中文网站 (7/2249) chrinide 2011-06-17 2011-06-18 17:31:16 by sandf
[Gaussian] 【求助】大家跑一下这个练习吧？【已解决】 (5/912) 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 (2/963) angelxsw 2011-04-09 2011-06-18 09:26:38 by hairan
[Gaussian] [已完结]TD优化激发态 (3/602) sjjnew101 2011-06-14 2011-06-17 23:57:43 by zhangmt
[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~ (2/580) 奔鲨 2011-06-17 2011-06-17 18:22:41 by 独孤狼
[Gaussian] [已完结]ONIOM的Error imposing constraints错误 (6/2463) cj4566 2011-06-16 2011-06-17 15:13:55 by 冬天里的骄阳
[Gaussian] [已完结]求Gaussian linux下过渡态搜索 输入文件例子 (4/1740) herarysara 2011-06-16 2011-06-17 14:49:07 by 独孤狼
[Gaussian] [已完结][关贴]环糊精与药物模拟 (6/1954) 天下枫叶 2011-05-29 2011-06-17 14:23:43 by 饭饭316
[NBO/AIM] [已完结]有cif晶格图，怎么用高斯或者AIM计算热力学函数额 (金币≥1)(1/60) wynli 2011-06-17 2011-06-17 14:12:44 by yongleli
[Gaussian] [已完结]激发态电荷分布 (1/758) 4010808 2011-06-17 2011-06-17 14:08:11 by yongleli
[Gaussian] [已完结]如何构建一个合理的C2v的结构 (金币≥1)(7/68) kathy2008 2011-06-17 2011-06-17 12:29:01 by kathy2008
[量化图形 ] [已完结]这种图（相互交叉的平面）用什么画 (4/1299) wjwang123 2011-06-16 2011-06-17 11:20:29 by xuhu_11
[Gaussian] [已完结]电离能相关文献 (0/489) lyy880530 2011-06-17 2011-06-17 11:01:38 by lyy880530
[Gaussian] [已完结]计算出现内存读取错误 (2/368) rock0927 2011-06-16 2011-06-16 22:16:36 by gmy1990
[其他] 【求助】怎样在 MOLKEL5.4 调节静电势的取值范围 (1/497) 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 (3/2026) herarysara 2011-06-15 2011-06-16 16:25:42 by herarysara
[Gamess/ ] [已完结]fragment molecilar orbital method 方法 (6/1950) YJY1234 2011-06-11 2011-06-16 14:43:44 by toyidi
[Gaussian] [已完结]谁能教我这个怎么用高斯计算？ (1/357) dxbddpc 2011-06-16 2011-06-16 13:48:44 by 独唱团
[Gaussian] [已完结]有关高斯计算中频率和零点能矫正因子的设置 (0/2017) jdztcxy 2011-06-13 2011-06-16 12:58:55 by jdztcxy
[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 (2/981) haibo66878779 2011-06-15 2011-06-16 12:48:57 by Jasminer
[其他] Ab into molecular dynamics (4/929) bianyuan2680 2011-06-15 2011-06-16 09:36:41 by bianyuan2680
[Gaussian] [已完结]硝基苯中硝基对苯基的影响 (金币≥1)(1/28) kathy2008 2011-06-15 2011-06-15 21:29:13 by gmy1990
[Gaussian] [已完结]求助：五唑的生成热文献 (0/285) survivor9099 2011-06-15 2011-06-15 21:08:08 by survivor9099
[Gaussian] [已完结]CaO晶体优化L401错误Dimensions of /B2/ exceeded in AtP2B2. (1/1668) liyuanhe211 2011-05-26 2011-06-15 20:40:58 by 水清而深
[Gaussian] [已完结]轨道图中的正号和负号是怎么来的 (金币≥1)(1/53) kathy2008 2011-06-15 2011-06-15 20:05:16 by 独孤狼
[Turbomo ] 【求助】turbomole的输入文件 (3/1973) peterman 2011-02-13 2011-06-15 20:05:03 by pwzhou
[Gaussian] [已完结]linux下 如何在输入文件中 设置收敛条件 (3/816) herarysara 2011-06-14 2011-06-15 13:31:16 by yongma2008
[Gaussian] [已完结]兄弟们，谁知道Gaussian03中这几个词是什么意思啊 (8/2731) lilu1426 2011-06-14 2011-06-15 12:55:05 by zhangmt
[Gaussian] [已完结]求Gaussian ia64版的 (1/318) lilu1426 2011-06-15 2011-06-15 12:21:33 by 小红豆
[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 (5/1900) andy_d 2011-05-24 2011-06-15 10:46:18 by andy_d
[Gaussian] [已完结]结构优化中问题 (6/2311) charityqi 2011-06-10 2011-06-15 08:51:21 by manson1998
[Gaussian] [已完结][关贴]wiberg bond index 说明键的强弱 (5/2895) wcz2008 2011-06-13 2011-06-14 23:05:28 by tiechong
[Gaussian] [已完结]请问有人知道怎样计算配合物基态的氧化电势，急用！如果解决了再送50金币    ( 1 2 ) (11/2126) linyanglin 2011-06-10 2011-06-14 15:35:22 by linyanglin
[量化新手 ] [已完结]能算一个分子中某个键的HOMO,LUOMO么 (4/1205) conan3020 2011-06-13 2011-06-14 14:02:07 by conan3020
[Gaussian] [已完结]求linux下Gaussian 09的输入文件一个 (4/1115) herarysara 2011-06-13 2011-06-14 09:22:33 by herarysara
[Gaussian] [已完结][关贴]求助Si9H12簇的gaussian03的软件的gif和log文件 (0/217) wsyfenglang 2011-06-14 2011-06-14 08:41:09 by wsyfenglang
[量化新手 ] π电子态的势能曲线是两条重合么 (1/393) 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？ (1/1177) willcy722 2011-06-13 2011-06-13 19:13:48 by 独孤狼
[Gaussian] [已完结]gaussian09输入文件 (8/3553) herarysara 2011-06-13 2011-06-13 18:53:01 by kaegi
[其他] 有谁用过重庆正睿的服务器？ (0/511) zhongcm 2011-06-13 2011-06-13 15:45:27 by zhongcm
[Gaussian] 【求助】Raman频率计算    ( 1 2 ) (15/2150) 学员7x1BDe 2010-08-18 2011-06-13 15:17:28 by iacwj03
[Gaussian] [已完结][关贴]orbital phase(MO shape) (金币≥1)(0/28) kathy2008 2011-06-13 2011-06-13 14:36:29 by kathy2008
[Gaussian] [已完结]L9999 报错 (4/1223) XYLF 2011-06-13 2011-06-13 13:20:02 by XYLF
[Gaussian] [已完结]分子结构优化 (8/2702) rock0927 2011-06-12 2011-06-13 12:30:34 by rock0927
[Gaussian] [已完结]EOMCCSD算激发态，能量为负值 (4/1691) 刘志凌 2011-06-12 2011-06-13 11:51:58 by beefly
[Gaussian] [已完结]请问ClO4-与BF4-这两个阴离子哪个的电荷离域程度更高？ (0/471) il701 2011-06-13 2011-06-13 10:18:45 by il701
[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 (16/2171) mtb03 2011-06-09 2011-06-13 10:09:56 by mtb03
[Gaussian] [已完结]gaussian09－linux－64安装问题 (7/2120) herarysara 2011-06-11 2011-06-13 10:04:18 by herarysara
[Gaussian] [已完结]本人新手 求助量化名词解释 (2/1519) 383639931 2011-06-12 2011-06-13 07:02:45 by 383639931
[Gaussian] [已完结]化学键能如何计算，比如二丁基卡必醇的主要官能团的键能，谢谢。 (金币≥2)(3/70) 洁云 2011-06-10 2011-06-12 16:40:22 by 奔鲨
[ADF/Dal ] [已完结][关贴]EDA分析中开壳层片段计算 (2/703) wcz2008 2011-06-12 2011-06-12 12:19:18 by wcz2008
[Gaussian] [已完结]哪位能教教我如何优化这个结构，谢谢    ( 1 2 ) (15/1694) happy111839 2011-05-31 2011-06-12 11:38:44 by 王中学
[Gaussian] [已完结]通过哪种理论计算来证明反应生成何种产物 (6/624) 慢三儿 2011-06-08 2011-06-12 11:34:51 by 王中学
[Gaussian] [关贴][已完结]DFT-D没有铱的参数？ (3/681) yjcmwgk 2011-06-12 2011-06-12 09:30:37 by yjcmwgk
[ADF/Dal ] 【求助】用ADF计算ELF(electron localization function) (6/1993) wcz2008 2010-10-22 2011-06-12 00:29:42 by wcz2008
[其他] [已完结]求问电子亲和力和吸电子能力 (4/2523) jiangsuru 2011-06-11 2011-06-11 21:39:06 by jiangsuru
[Gaussian] [已完结]有关Gaussian03做"embedded cluster into point charge”的方法 (0/468) 百事可乐617 2011-06-08 2011-06-11 19:47:29 by 百事可乐617
[Gaussian] [已完结]cis 输出含义 (1/372) blueybz 2011-06-11 2011-06-11 15:17:02 by lihb734
[Gaussian] [已完结]协同反应过渡态的能量比分步反应的能量高？？？？急急急 (6/1763) 13512385488 2011-06-08 2011-06-11 14:58:36 by zhou2009
[Gaussian] [已完结]关于ADF与GAUSSIAN软件的分子结构优化 (2/1537) jinn_xiao 2011-05-26 2011-06-11 12:01:24 by 冲刺哦
[量化新手 ] [已完结]紧急求助，大家能不能帮忙提供个计算的思路    ( 1 2 ) (19/1995) happy111839 2011-04-20 2011-06-11 09:59:21 by happy111839
[Gaussian] [已完结]范德华相互作用参数获得 (2/897) liuyusuc 2011-06-10 2011-06-11 01:48:37 by recoli
[Gaussian] [已完结]在计算自由基时，L502报错 (金币≥1)(2/68) kathy2008 2011-06-09 2011-06-10 16:50:26 by kathy2008
[Gaussian] [已完结]求化合物F3GA在pH 7 下的离子化状态计算方法 (0/394) jewelseeker 2011-06-10 2011-06-10 16:48:58 by jewelseeker
[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 (0/423) asaki 2011-06-10 2011-06-10 15:32:10 by asaki
[Gaussian] [已完结]请教LANL2DZ基组使用 (3/1818) jyzhao1981 2011-06-10 2011-06-10 15:16:55 by 冬天里的骄阳
[Gaussian] 甲醇化学位移计算 (评阅+5) (4/2610) 043114076 2011-06-09 2011-06-10 15:14:08 by recoli
[Gaussian] [已完结]新手请教大家自旋密度污染，不收敛的错误 (7/2167) llhhvhnh 2011-06-10 2011-06-10 13:03:09 by lihb734
[Gaussian] [已完结]急~ 输入文件的问题 CBS Extrapolate 的单点怎么写。 (0/246) musterants 2011-06-10 2011-06-10 10:38:08 by musterants
[量化新手 ] [已完结]如何通过计算证明C2分子存在 (2/749) hgbr2 2011-06-09 2011-06-10 00:58:37 by beefly
[Gaussian] Oniom方法 外层原子是不是不能固定 (0/314) voleyes 2011-06-09 2011-06-09 22:34:04 by voleyes
[量化新手 ] [已完结][关贴]小分子激发态（S1）出现一个很大虚频 (6/1861) daiyulan85 2011-06-05 2011-06-09 19:16:08 by daiyulan85
[Gaussian] 【求助】键能的计算 (3/1438) 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 ) (22/3385) charityqi 2011-06-06 2011-06-09 17:38:30 by woxiangfei
[其他] [已完结]有关氢键的问题 (3/778) ZHFK127414 2011-06-07 2011-06-09 16:53:28 by ZHFK127414
[Gaussian] [已完结]问个电子跃迁跟相应振动峰的关系 (3/1432) tsihu 2011-05-27 2011-06-09 16:26:47 by tsihu
[Gaussian] [已完结]求关于计算方法的中文文献 (0/164) 我的未来bsm 2011-06-09 2011-06-09 15:05:54 by 我的未来bsm
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