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[热点] 2024 - Chemistry and Pharmacology of Drug Discovery asymmsyn 2026-01-19 刚刚
[ChemOff ] [已完结]求助chem3D溶质与溶剂对接问题 (1/525) 饭饭316 2011-07-01 2011-07-02 20:49:16 by sobereva
[Gaussian] [已完结]在关核独立化学位移输出结果的问题 (5/806) liuzhengjun0427 2011-07-02 2011-07-02 15:23:25 by liuzhengjun0427
[Gaussian] [已完结]从check文件读取错误 (1/725) zq5536 2011-06-30 2011-07-02 10:56:26 by fatpig8832
[Gaussian] [已完结]高斯优化求助 (7/1636) 锋线杀手 2011-06-30 2011-07-02 10:16:17 by yongleli
[Gaussian] [已完结]体系电导性怎么求啊，是将其中的各原子电导性相加吗 (0/198) liuy1235 2011-07-02 2011-07-02 09:24:45 by liuy1235
[Gaussian] [已完结]中间体优化不到 (8/1693) aimonkey 2011-06-01 2011-07-01 20:59:18 by wslnwzj
[量化新手 ] [已完结]ESIPT求助 (0/267) 锋线杀手 2011-07-01 2011-07-01 20:43:37 by 锋线杀手
[量化新手 ] [已完结][关贴]关于量子化学计算的疑问 (1/268) jingetiema61 2011-07-01 2011-07-01 15:37:29 by 375642546
[Gaussian] [已完结]有用Gaussian计算CASSCF/CASPT2的吗？功能怎么样？ (1/1739) chinayhb 2011-07-01 2011-07-01 12:22:51 by beefly
[量化图形 ] [已完结]求DS ViewerPro 6.0软件，非常感谢 (3/1088) lren 2011-05-16 2011-07-01 10:57:58 by lren
[Gaussian] [已完结]我是一个初学者，请问如何进行激发态优化？谢谢 (2/651) lvjinru 2011-06-13 2011-07-01 08:55:37 by lvjinru
[Gamess/ ] [已完结]GAMESS输入文件求助 (8/2090) akikucoco 2011-06-25 2011-06-30 21:55:31 by beefly
[Gaussian] [已完结]谁用CIS算过激发态，请给我例子 (金币≥1)(1/52) kathy2008 2011-06-28 2011-06-30 20:01:48 by 锋线杀手
[量化图形 ] [已完结]请问这种图是用什么软件画的？ (1/754) luohubin 2011-06-09 2011-06-30 14:53:05 by pevil
[Gaussian] [已完结]新手求助：这个问题能不能用Gaussian处理 (4/790) PBHU 2011-06-29 2011-06-29 11:20:46 by PBHU
[Gaussian] [已完结]紧急求助，谁能帮我优化一个分子，关于氢键的    ( 1 2 ) (12/2163) bingdieduwu 2011-06-27 2011-06-29 08:40:19 by bingdieduwu
[Gaussian] [已完结]三个问题，b3lyp过渡态，nbo能量单位以及CCSD(T) (4/1503) 亍寞 2011-06-28 2011-06-29 06:38:37 by 亍寞
[其他] [已完结]求含氮杂环给体分子 (4/460) liuy062 2011-06-27 2011-06-29 03:40:37 by mchen10
[Gaussian] [已完结]求助文献一篇 (0/264) maomaotu9315 2011-06-28 2011-06-28 15:55:37 by maomaotu9315
[Gaussian] [已完结]gaussian 和gaussian view (金币≥1)(5/98) 20081130071 2011-06-26 2011-06-27 22:57:09 by 20081130071
[Gaussian] [已完结]GaussView-5.0 UV-Vis 光谱的单位是什么？ (1/845) tandz 2011-06-27 2011-06-27 22:03:00 by beefly
[Gaussian] [已完结]想求助一篇关于HF成分对于重组能计算准确性的影响的文章 (1/504) 冰bingice 2011-06-27 2011-06-27 10:16:52 by gyredli
[Gaussian] [已完结]错误L303求大家帮忙问题出在哪里，如何解决！ (0/415) realmanster 2011-06-27 2011-06-27 09:23:34 by realmanster
[Molpro/ ] [已完结]我想学学如何做旋规耦合 (3/1149) xiaosui1982 2011-05-07 2011-06-26 21:42:20 by m_luyan
[Gaussian] [已完结]linux下gaussian和gview的操作指南 (0/786) baldeagle109 2011-06-26 2011-06-26 10:14:17 by baldeagle109
[量化新手 ] [已完结]请教大家关于速率常数的计算问题 (0/971) efeyer 2011-06-20 2011-06-25 16:20:16 by efeyer
[Gamess/ ] [已完结]fragment molecilar orbital method 问题 (0/404) YJY1234 2011-06-22 2011-06-25 16:19:46 by YJY1234
[Molpro/ ] [已完结]请教Molpro中基组加弥散函数的问题 (0/852) major016 2011-06-17 2011-06-25 16:19:21 by major016
[Gaussian] [已完结]BSSE输入文件出现警告 (0/471) 小白如水 2011-06-25 2011-06-25 16:11:43 by 小白如水
[Gaussian] [已完结]帮俺做个优化吧，俺怎么老出错？ (1/256) polyhedral 2011-06-25 2011-06-25 12:23:57 by fatpig8832
[Gaussian] [已完结]能用高斯优化指定某个原子带电荷的离子么？ (9/3557) Swunlly 2011-04-27 2011-06-25 11:11:25 by yongleli
[Gaussian] [已完结]求助 Gaussian计算非谐性频率出错 (0/176) xixi1007 2011-06-25 2011-06-25 09:28:44 by xixi1007
[Gaussian] [已完结]用一台服务器计算需要Linda吗？ (4/736) zhongcm 2011-06-14 2011-06-24 17:56:03 by blueybz
[Gaussian] [已完结]关于gaussian计算分子Harmonic 与 Anharmonic frequency的请教？ (1/558) shuo2008 2011-06-23 2011-06-24 01:11:04 by zpppanda111
[量化新手 ] [已完结]关于ModRedundant coordinate (5/1645) llong 2011-05-09 2011-06-23 19:52:14 by 我的未来bsm
[Gaussian] [已完结]关于频率计算，求教 (0/305) rjhs 2011-06-23 2011-06-23 16:47:01 by rjhs
[Gaussian] [已完结]IRC计算没收敛 (9/1623) rock0927 2011-06-22 2011-06-23 16:12:45 by rock0927
[Gaussian] [已完结]求助gaussview3.09在linux下的安装文件 (1/364) baldeagle109 2011-06-23 2011-06-23 14:58:51 by 独孤狼
[Gaussian] [已完结]opt=TS 循环步骤问题 (7/2666) 亍寞 2011-06-23 2011-06-23 14:56:55 by 亍寞
[Gaussian] [已完结]求助diffusion functional 的含义 (6/621) bingdieduwu 2011-06-22 2011-06-23 12:39:57 by bingdieduwu
[Gaussian] [已完结]高斯错误代码是1804，这是什么原因啊？ (2/595) Captain-Jack 2011-06-21 2011-06-23 10:52:27 by Captain-Jack
[Gaussian] [已完结]高斯并行求助 (2/665) flowers123 2011-04-30 2011-06-23 10:29:15 by flowers123
[Gaussian] [已完结]Zindo 的 计算范围是 多大？第四周期能算吗 (1/346) vallen 2011-06-22 2011-06-22 21:50:09 by beefly
[Gaussian] [已完结]请问审稿人意见如何回答？ (7/1651) lorna639 2011-06-20 2011-06-22 19:18:46 by lorna639
[Gaussian] [已完结]gaussian03计算出的拉曼光谱数据怎么在orgin中作图？ (6/2430) iacwj03 2011-06-13 2011-06-22 10:56:45 by yhaih52
[其他] [已完结]charging free energies 是什么意思 (0/382) 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 (8/998) 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 (5/963) 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 (3/2067) 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 (8/1518) yehuoo 2011-06-21 2011-06-21 13:27:11 by gmy1990
[Gaussian] [已完结][关贴]计算频率出错 (0/277) 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 (1/1660) 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 (4/2757) liuyusuc 2011-06-18 2011-06-20 18:05:24 by liuyusuc
[Gaussian] [已完结]偶极矩向量M的对称性 (评阅+100) (7/820) gmy1990 2011-06-20 2011-06-20 16:08:11 by gmy1990
[Gaussian] [已完结]过渡态查找 (4/505) rulongxu 2011-06-20 2011-06-20 10:24:21 by 独孤狼
[Gaussian] [已完结]量化反应 (1/433) 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? (3/814) 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 (2/679) xiaowu787 2011-06-19 2011-06-19 21:33:33 by xiaowu787
[Gaussian] [已完结]求助Gaussian 03计算问题 (1/459) 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 (1/507) 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 (5/1631) 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 (1/840) 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） (3/1325) wjwang123 2011-06-18 2011-06-18 17:49:01 by 761479235
[Gaussian] [已完结]TD优化激发态 (3/469) sjjnew101 2011-06-14 2011-06-17 23:57:43 by zhangmt
[Gaussian] [已完结]ONIOM的Error imposing constraints错误 (6/1896) 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 (4/1472) 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 (6/1449) 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 (1/689) 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 (4/1102) wjwang123 2011-06-16 2011-06-17 11:20:29 by xuhu_11
[Gaussian] [已完结]电离能相关文献 (0/443) 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 (2/256) rock0927 2011-06-16 2011-06-16 22:16:36 by gmy1990
[Gamess/ ] [已完结]fragment molecilar orbital method 方法 (6/1579) 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？ (1/298) 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 (0/1936) jdztcxy 2011-06-13 2011-06-16 12:58:55 by jdztcxy
[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 (0/237) 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. (1/1534) 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
[Gaussian] [已完结]linux下 如何在输入文件中 设置收敛条件 (3/606) 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 (8/1878) lilu1426 2011-06-14 2011-06-15 12:55:05 by zhangmt
[Gaussian] [已完结]求Gaussian ia64版的 (1/203) lilu1426 2011-06-15 2011-06-15 12:21:33 by 小红豆
[Gaussian] [已完结]结构优化中问题 (6/1752) 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 (5/2573) 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 ) (11/1559) 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 (4/955) 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 (4/882) 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 (0/171) wsyfenglang 2011-06-14 2011-06-14 08:41:09 by wsyfenglang
[Gaussian] [已完结]gaussian09输入文件 (8/2945) herarysara 2011-06-13 2011-06-13 18:53:01 by kaegi
[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 (4/926) XYLF 2011-06-13 2011-06-13 13:20:02 by XYLF
[Gaussian] [已完结]分子结构优化 (8/2183) 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 (4/1407) 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？ (0/440) il701 2011-06-13 2011-06-13 10:18:45 by il701
[Gaussian] [已完结]gaussian09－linux－64安装问题 (7/1651) 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 (2/1416) 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 (2/564) 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 ) (15/1372) happy111839 2011-05-31 2011-06-12 11:38:44 by 王中学
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