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[热点] 2024 - Atropisomerism in Asymmetric Organic Synthesis asymmsyn 2026-02-08 刚刚
[Gaussian] [已完结]求助Gaussian 03计算问题 (1/464) flyqzy 2011-06-19 2011-06-19 21:01:40 by 独孤狼
[Gaussian] [已完结]过渡态计算出错 (5/1664) rock0927 2011-06-17 2011-06-19 12:01:35 by aimonkey
[Gaussian] 【求助】大家跑一下这个练习吧？【已解决】 (5/743) 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 (2/868) angelxsw 2011-04-09 2011-06-18 09:26:38 by hairan
[Gaussian] [已完结]TD优化激发态 (3/474) sjjnew101 2011-06-14 2011-06-17 23:57:43 by zhangmt
[Gaussian] [已完结]ONIOM的Error imposing constraints错误 (6/1954) 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 (4/1490) 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 (6/1502) 天下枫叶 2011-05-29 2011-06-17 14:23:43 by 饭饭316
[Gaussian] [已完结]激发态电荷分布 (1/692) 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
[Gaussian] [已完结]电离能相关文献 (0/449) 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 (2/264) rock0927 2011-06-16 2011-06-16 22:16:36 by gmy1990
[Gaussian] 在linux下如何查看Gaussian 运行的任务 (3/1853) herarysara 2011-06-15 2011-06-16 16:25:42 by herarysara
[Gaussian] [已完结]谁能教我这个怎么用高斯计算？ (1/301) 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 (0/1948) 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 (0/239) 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. (1/1538) 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 (3/619) 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 (8/1958) lilu1426 2011-06-14 2011-06-15 12:55:05 by zhangmt
[Gaussian] [已完结]求Gaussian ia64版的 (1/214) 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 (5/1480) 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 (6/1814) 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 (5/2605) 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 ) (11/1585) linyanglin 2011-06-10 2011-06-14 15:35:22 by linyanglin
[Gaussian] [已完结]求linux下Gaussian 09的输入文件一个 (4/908) 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 (0/179) wsyfenglang 2011-06-14 2011-06-14 08:41:09 by wsyfenglang
[Gaussian] 大家都是怎么学习使用Gaussian的？ (1/1105) willcy722 2011-06-13 2011-06-13 19:13:48 by 独孤狼
[Gaussian] [已完结]gaussian09输入文件 (8/2997) herarysara 2011-06-13 2011-06-13 18:53:01 by kaegi
[Gaussian] 【求助】Raman频率计算    ( 1 2 ) (15/1598) 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 (4/931) XYLF 2011-06-13 2011-06-13 13:20:02 by XYLF
[Gaussian] [已完结]分子结构优化 (8/2229) 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 (4/1429) 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？ (0/442) il701 2011-06-13 2011-06-13 10:18:45 by il701
[Gaussian] [已完结]gaussian09－linux－64安装问题 (7/1690) 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 (2/1421) 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
[Gaussian] [已完结]哪位能教教我如何优化这个结构，谢谢    ( 1 2 ) (15/1390) 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 (6/448) 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？ (3/523) yjcmwgk 2011-06-12 2011-06-12 09:30:37 by yjcmwgk
[Gaussian] [已完结]有关Gaussian03做"embedded cluster into point charge”的方法 (0/424) 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 (1/282) 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 (6/1351) 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 (2/1281) jinn_xiao 2011-05-26 2011-06-11 12:01:24 by 冲刺哦
[Gaussian] [已完结]范德华相互作用参数获得 (2/810) 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 (0/341) 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 (0/338) asaki 2011-06-10 2011-06-10 15:32:10 by asaki
[Gaussian] [已完结]请教LANL2DZ基组使用 (3/1569) 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) (4/2130) 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 (7/1764) 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。 (0/199) musterants 2011-06-10 2011-06-10 10:38:08 by musterants
[Gaussian] Oniom方法 外层原子是不是不能固定 (0/273) voleyes 2011-06-09 2011-06-09 22:34:04 by voleyes
[Gaussian] 【求助】键能的计算 (3/1217) dxjdmy 2011-04-02 2011-06-09 18:41:19 by 洁云
[Gaussian] [已完结]问个电子跃迁跟相应振动峰的关系 (3/1201) 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 (0/129) 我的未来bsm 2011-06-09 2011-06-09 15:05:54 by 我的未来bsm
[Gaussian] 关于L502 ERROR (9/1817) XYLF 2011-06-08 2011-06-09 12:07:44 by yongleli
[Gaussian] [已完结]有几种基态结构化合物光谱计算 (6/427) a349857460 2011-06-07 2011-06-09 11:49:13 by a349857460
[Gaussian] [已完结]轨道跃迁贡献 (金币≥100)(0/36) 晓玉儿 2011-06-09 2011-06-09 08:59:30 by 晓玉儿
[Gaussian] [已完结]急于解决oniom限制性优化过渡态出错，请高手指教！十万火急！！！非常感谢 (0/534) sxguoch 2011-06-09 2011-06-09 05:26:36 by sxguoch
[Gaussian] 跟各位高手交流一下：大家是什么时候开始接触量化的？ (25/2494) 寒雨人生 2011-06-05 2011-06-09 00:13:13 by 朱慧鹏
[Gaussian] [已完结][关贴]坐标轴 分子坐标    ( 1 2 ) (19/1937) 天下枫叶 2011-05-31 2011-06-08 23:50:53 by liyuanhe211
[Gaussian] [已完结]产率一般怎么算呢？ (1/1923) huakai8710 2011-06-08 2011-06-08 23:47:53 by liyuanhe211
[Gaussian] [已完结]关于gaussian03中 extended huckel计算问题 (0/654) kuku6666 2011-06-08 2011-06-08 22:59:02 by kuku6666
[Gaussian] [已完结]下列关键词在什么时候用，大家看看 (2/437) 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 (5/5193) xiaoboy185 2011-06-07 2011-06-08 15:04:46 by lixiaocat
[Gaussian] [已完结]关于多个基组的问题 (2/327) 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？ (1/342) 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 (2/388) 20928140 2011-06-07 2011-06-07 23:04:38 by zhangmt
[Gaussian] [已完结]求助gauss 09 说明书 (2/340) 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? (2/395) gmy1990 2011-03-09 2011-06-07 11:46:19 by gmy1990
[Gaussian] [已完结]gauss09 包含文件 的输入 (4/1005) llhhvhnh 2011-06-07 2011-06-07 10:14:42 by llhhvhnh
[Gaussian] [已完结]g03并行出错，求助！ (1/621) liuzhengjun0427 2011-06-06 2011-06-07 08:33:15 by abbott
[Gaussian] [已完结]结构优化中遇到的问题 (9/2044) charityqi 2011-05-31 2011-06-07 06:42:30 by zhou2009
[Gaussian] [已完结]GAUSSIAN初学计算错误 (7/1133) 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 (5/1637) 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？ (7/1635) 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？ (2/836) 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
[Gaussian] [已完结]前线轨道 (2/340) 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 (7/1202) S07111072 2011-06-03 2011-06-06 08:29:25 by S07111072
[Gaussian] [已完结]新手求助 (1/256) wangsha00101 2011-06-04 2011-06-05 15:52:01 by yongma2008
[Gaussian] [已完结]NBO 布居分析的问题 (8/1282) 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 (0/214) 邹彬 2011-06-04 2011-06-04 16:00:25 by 邹彬
[Gaussian] [已完结]核四极耦合常数的计算 (6/1115) 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？ (2/618) ronnie5031 2010-09-29 2011-06-03 20:49:17 by 我是丫头
[Gaussian] [已完结]轨道能量如何计算 (0/2420) 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？ (4/1030) 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 (5/972) rock0927 2011-06-02 2011-06-03 08:35:08 by 独孤狼
[Gaussian] guassian程序 (2/362) jingetiema61 2011-06-02 2011-06-02 19:11:15 by jingetiema61
[Gaussian] [已完结]高斯坐标输入 (0/661) rock0927 2011-06-02 2011-06-02 17:14:08 by rock0927
[Gaussian] [已完结]关于高斯 (0/177) 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 (0/442) 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 (6/597) 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 (4/1142) rock0927 2011-06-02 2011-06-02 09:09:01 by dx357
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