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[热点] 基金申报 zhailichao 2026-01-19 刚刚
[Gaussian] [已完结]求助文献一篇 (金币≥2)(1/20) maomaotu9315 2011-05-26 2011-05-26 20:46:52 by kaegi
[量化图形 ] [已完结]如何表现3D格子里的毎一点的数据？ (1/272) vallen 2011-05-24 2011-05-26 16:36:02 by vallen
[Gaussian] [已完结]求教偶合常数读取数据与计算 (0/417) caurabbit 2011-05-26 2011-05-26 15:21:02 by caurabbit
[Gaussian] [已完结][求助] 高斯寻找过渡态 (1/587) spring965 2011-05-25 2011-05-26 14:28:17 by kaegi
[Gaussian] [已完结]NBO适合过渡金属体系吗 (9/1548) sjjnew101 2011-05-23 2011-05-25 23:19:00 by fichte
[Gaussian] [已完结]Gaussian模拟SERS (6/1392) danyinggian 2011-05-23 2011-05-25 21:17:22 by mikesnow
[量化新手 ] [已完结]关于结构优化中的对称性问题 (9/2732) vigaryang 2011-05-23 2011-05-25 19:07:54 by sangym
[Gaussian] [已完结][关贴]求助：关于用Gauss看氢键作用 (5/1649) suosuosky 2011-05-25 2011-05-25 17:27:50 by zhou2009
[Gaussian] [已完结]怎样估算某项Gaussian任务（SP，FREQ等）的时间，有没有相应的程序 (0/384) liyuanhe211 2011-05-24 2011-05-25 16:43:02 by liyuanhe211
[量化图形 ] [已完结][关贴]怎么感觉swizard软件出的IR图没什么变化? (0/293) meteoric30 2011-05-25 2011-05-25 15:59:35 by meteoric30
[Gaussian] [已完结]高斯的formchk用不了，求解    ( 1 2 ) (评阅+2) (12/3122) cj4566 2011-04-28 2011-05-25 14:47:49 by 醋溜小白菜
[Gaussian] [已完结]电场作用下算单点 (0/258) zml2009 2011-05-25 2011-05-25 14:24:21 by zml2009
[Gaussian] [已完结]请教高手，如何修改lc-wpbe 中参数w的数值？ (2/838) hlma_ustc 2011-04-28 2011-05-25 12:49:40 by lihb734
[Gaussian] [已完结]请教柔性扫描和刚性扫描的适用性 (6/2699) vigaryang 2011-05-21 2011-05-25 11:19:16 by vigaryang
[其他] [已完结][关贴]ADF与GAUSSIAN软件的那个软件的认可度更高 (9/2048) wsyfenglang 2011-05-24 2011-05-25 11:03:31 by ghcacj
[Gaussian] [已完结]电子轨道分布中的红色和绿色表示什么 急！ (2/1082) chenxf122 2011-05-24 2011-05-25 08:59:23 by zmcommon
[Gaussian] [已完结]关于势能面扫描！！    ( 1 2 ) (11/2209) suosuosky 2011-05-19 2011-05-24 20:57:35 by suosuosky
[量化新手 ] [已完结]为什么只有前四周期有全电子基组呢？ (3/1248) qzhost 2011-05-24 2011-05-24 18:32:31 by chrinide
[Gaussian] [已完结]优化含Ir的阳离子几何结构，居然出现DiagDN has N= 1918 LTot= 5788 but NE2= 3 (1/461) wutongshun 2011-05-13 2011-05-24 16:48:10 by sqh929
[Gaussian] [已完结]各位大侠，麻烦指导一下，在计算S0.S1，T1时，电荷和多重度有没有变化，谢谢 (5/1341) sqh929 2011-05-22 2011-05-24 14:48:37 by sqh929
[Gaussian] [已完结]关于键长的读取 (6/542) suosuosky 2011-05-24 2011-05-24 14:31:09 by gmy1990
[Gaussian] [已完结]关于铜和锌配合物分子的优化 (0/360) 2007071536 2011-05-24 2011-05-24 14:28:03 by 2007071536
[Gaussian] [已完结]求助：关于TDDFT出错！ (6/873) suosuosky 2011-05-24 2011-05-24 14:17:20 by lihb734
[Gaussian] [已完结]求助一下 (2/587) sqh929 2011-05-24 2011-05-24 14:15:47 by 2007071536
[Gaussian] [已完结]求各种基组的基函数数目和高斯函数数目 (1/1591) liyuanhe211 2011-05-24 2011-05-24 13:33:50 by gmy1990
[Gaussian] [已完结]求一个自由能方面的问题（3-21g* 5d，6-31+g** 5d） (2/642) zhulty 2011-05-23 2011-05-24 07:46:13 by mchen10
[Gaussian] [已完结]关于高斯 (2/620) wangyudany 2011-05-22 2011-05-23 20:48:28 by xj544
[Gaussian] [已完结]ONIOM方法中link atom？ (6/1522) charityqi 2011-05-15 2011-05-23 19:58:25 by charityqi
[Gaussian] [已完结]高斯扫势能面的问题 (6/1745) asaki 2011-05-06 2011-05-23 15:40:12 by asaki
[量化新手 ] [已完结]如何根据过渡态的频率判断其和原料产物的关系？ (3/1442) invincibly 2011-05-22 2011-05-23 12:29:43 by zhangmt
[Gaussian] [已完结]计算CH3OH能级 (1/252) zgzuo 2011-05-23 2011-05-23 11:33:17 by zgzuo
[Gaussian] [已完结]高斯优化 (4/786) zml2009 2011-05-22 2011-05-23 09:46:07 by zml2009
[量化新手 ] [已完结]G3large基组 (7/1818) dreamyeye 2011-05-22 2011-05-23 00:02:57 by dreamyeye
[Gaussian] [已完结]高斯03能算不同pH值的荧光光谱吗？ (2/426) 461018249 2011-05-21 2011-05-22 23:30:12 by 461018249
[其他] [已完结][关贴]翻译 (金币≥1)(0/39) cloudyfrog 2011-05-22 2011-05-22 22:17:45 by cloudyfrog
[Gaussian] [已完结]Gaussian--热力学--混合机组---酸性环境 (2/663) Jonathan_shi 2011-05-21 2011-05-22 18:56:54 by wangyudany
[Gaussian] [已完结]请问一个IRC能量的提取问题，谢谢各位 (2/783) wcszbd2008 2011-05-21 2011-05-22 16:11:11 by kaegi
[Gaussian] [已完结]SCAN 中可以同时做CP校正么？ (4/1253) 亍寞 2011-05-21 2011-05-22 15:17:19 by 亍寞
[Gaussian] [已完结]请求计算铁氧卟啉氧化乙烯过渡态代码 (4/638) qinfang 2011-05-22 2011-05-22 13:33:36 by yjcmwgk
[Gaussian] [已完结]MP2在PCM下弱相互作用能量扫描出现跳跃 (6/1223) domilar 2011-05-18 2011-05-21 18:56:27 by domilar
[Gaussian] [已完结]在ONIOM优化中加关键词GDIIS，对计算的精度有没有影响 (1/516) huying15 2011-05-21 2011-05-21 17:17:27 by ifmc1234
[Gaussian] [已完结]硅烷吸附 (8/838) lm214019 2011-05-19 2011-05-21 13:45:09 by lm214019
[Gaussian] [已完结]高分求助，金币乃身外之物 (4/523) xudongyu1102 2011-05-20 2011-05-21 13:19:06 by xudongyu1102
[Gaussian] [已完结]求助：巯基嘧啶的基本性质有哪些呀？ (2/579) Captain-Jack 2011-05-16 2011-05-21 10:46:24 by kaegi
[量化新手 ] [已完结]量子力学与表面科学 (0/277) WYUMater 2011-05-21 2011-05-21 09:52:59 by Jungch
[Gaussian] [已完结]计算CUBE (6/1335) zzl7337 2011-05-17 2011-05-20 18:25:21 by boylc789
[Gaussian] [已完结]为何用同样的方法，软件之间差异这么大？    ( 1 2 ) (16/2306) ghcacj 2011-05-18 2011-05-20 18:21:55 by ghcacj
[Gaussian] [已完结]gauss优化结构，求助 (9/1224) haweilan_sy 2011-05-19 2011-05-20 10:14:30 by haweilan_sy
[Gaussian] [已完结]理论计算比较：配体的质子化稳定还是 和碱金属作用稳定    ( 1 2 ) (12/2065) 小丁0912 2011-05-17 2011-05-20 09:19:44 by xp5701688
[其他] [已完结]忐忑的问个问题：分子运动与温度的关系 (金币≥10)(2/58) ichandihr 2011-05-16 2011-05-20 08:59:38 by ichandihr
[Gaussian] [已完结]光谱计算求教 (0/410) ww1987 2011-05-19 2011-05-19 20:22:26 by ww1987
[其他] [已完结]求Harvey教授的MECP crossing 2004 程序包 (5/1106) idliuqiong 2011-05-19 2011-05-19 18:36:33 by fichte
[量化图形 ] [已完结]How to obtain magnetic orbitals diagram (0/337) 求学者@凤子 2011-05-19 2011-05-19 15:05:20 by 求学者@凤子
[ChemOff ] [已完结]chemoffice 和2010版的ppt (金币≥80)(2/159) xiao@chen 2011-05-17 2011-05-19 13:37:11 by hongliushu03
[Gaussian] [已完结]自旋污染    ( 1 2 ) (10/2057) danyinggian 2011-05-14 2011-05-19 10:48:00 by mchen10
[Gaussian] [已完结]结合能 (1/1002) hustyh0801 2011-04-30 2011-05-18 22:00:29 by kaegi
[Gaussian] [已完结]高斯09版pcm计算输出结果？ (1/687) liujkbenben 2011-05-03 2011-05-18 21:47:13 by kaegi
[Gaussian] [已完结]BSSE能量校正值为负怎么解决？ (0/787) S07111072 2011-05-18 2011-05-18 21:40:22 by S07111072
[Gaussian] [已完结]求高斯计算中配位键如何画 (3/2676) hailinglrz 2011-04-30 2011-05-18 21:36:51 by kaegi
[Gaussian] [已完结]溶剂化效应报错，急求各位大虾 (3/1260) 六块石头 2011-05-08 2011-05-18 21:09:33 by kaegi
[量化新手 ] [已完结]如何根据实验值（键长，键角，偶极矩）计算三原子分子电荷。 (6/1974) popo8307 2011-05-14 2011-05-18 21:02:17 by kaegi
[Gaussian] [已完结]ONIOM计算的收敛问题 (1/463) huying15 2011-05-16 2011-05-18 20:52:31 by kaegi
[Gaussian] [已完结]在高斯中用oniom方法为什么固定low层的原子会出错 (2/478) voleyes 2011-04-29 2011-05-18 20:42:05 by kaegi
[Turbomo ] [已完结][关贴]求助：Turbomole 中 ired 步骤出现 Warning! (1/1024) daiyulan85 2011-05-18 2011-05-18 19:12:48 by daiyulan85
[Gaussian] [已完结]怎么算非共线磁性 (0/451) ikea1984 2011-05-18 2011-05-18 15:30:24 by ikea1984
[Gaussian] [专家] [已完结]为什么C60是n型半导体而不是p型半导体 (0/1718) ggdh 2011-05-09 2011-05-18 14:33:31 by ggdh
[Gaussian] [已完结]铁氧卟啉中的铁是几价，整个分子的多重度是多少 (0/897) zhulty 2011-05-09 2011-05-18 14:33:17 by zhulty
[Gaussian] [已完结]求助：第一超极化率β (0/373) liangshash 2011-05-18 2011-05-18 11:38:38 by liangshash
[Gaussian] [已完结]au . esu单位转换问题 (1/1005) cloudyfrog 2011-05-09 2011-05-17 20:24:46 by nanasj
[Gaussian] [已完结]Gaussian计算完毕，out文件打开后发现有些化学键消失了 (2/3166) blackfish688 2011-05-17 2011-05-17 16:18:22 by hexinchem
[Gaussian] [已完结]Gaussian09 能做 把单独一个分子放在盒子中的PBC计算吗 (1/853) mjjwhs 2011-05-14 2011-05-17 14:26:54 by liyuanhe211
[Gaussian] [已完结]用Gussian09 .mp2/aug-ccpvqz算氢分子离子的频率出错 (8/1986) zq5536 2011-05-15 2011-05-17 10:50:05 by hairan
[Gaussian] [已完结]怎样加快ONIOM计算的速度 (6/1265) huying15 2011-05-15 2011-05-17 10:42:28 by huying15
[Gaussian] [已完结]虚频消除后还需要在进行优化计算么？ (5/1017) 小白如水 2011-05-15 2011-05-17 10:28:32 by 小白如水
[Gaussian] [已完结]Gaussveiw中如何显示Scan的三维图？（PES） (0/394) liyuanhe211 2011-05-17 2011-05-17 09:30:40 by liyuanhe211
[Gaussian] [已完结]求助一个关于电脑知识的问题    ( 1 2 ) (12/982) zhulty 2011-05-14 2011-05-16 22:32:51 by mchen10
[Gaussian] [已完结]限制开壳层计算单电能出错    ( 1 2 ) (10/2572) gtolv8688 2011-05-14 2011-05-16 21:29:41 by gtolv8688
[Gaussian] [已完结]开壳层体系自旋破损 (2/446) 求学者@凤子 2011-05-16 2011-05-16 19:11:28 by 求学者@凤子
[Gaussian] [已完结]out里的分子结构转入新的.gjf，应复制哪一部分作为新的分子结构说明？ (4/1063) liyuanhe211 2011-05-16 2011-05-16 15:52:39 by xj544
[Gaussian] [已完结]轨道有问号，消除不了 (6/1073) dreamyeye 2011-05-14 2011-05-16 08:42:02 by coolrainbow
[量化新手 ] [已完结]新手，问个有关量化学习流程的问题，大哥大姐们帮帮我    ( 1 2 3 4 ) (评阅+2) (金币≥19)(31/224) 西西很可怜 2011-05-13 2011-05-15 20:59:07 by 西西很可怜
[其他] [已完结]求量化计算软件DV-Xa    ( 1 2 ) (评阅-150) (12/1954) sharper56 2011-05-11 2011-05-15 19:44:35 by sharper56
[Gamess/ ] [已完结]Gamess-NEDA结果求助... (7/1616) 亍寞 2011-05-12 2011-05-15 14:30:20 by 亍寞
[Gaussian] [已完结]计算中的振动分析干什么用 (2/1312) liull12050 2011-05-15 2011-05-15 13:40:21 by zhangmt
[其他] [已完结]N,N-bis(4-bromobutyl)-4-nitrobenzenamine (金币≥1)(3/57) cloudyfrog 2011-05-14 2011-05-15 13:09:49 by xslin810908
[Gaussian] [已完结]AIM分析求助 (5/1122) ww1987 2011-05-03 2011-05-15 00:15:07 by ww1987
[Gaussian] [已完结]gauss view 4.0自定义分子片断 (0/1051) wutongshun 2011-05-13 2011-05-14 11:54:06 by wutongshun
[Gaussian] [已完结]高斯如何进行交换函的计算 (4/722) x7511413 2011-05-12 2011-05-14 08:51:06 by x7511413
[Gaussian] [已完结]那位大侠指导下如何利用Gaussian计算过渡态 (7/1844) wsyfenglang 2011-05-05 2011-05-13 22:32:53 by wsyfenglang
[Gaussian] [已完结]氢转移，si，ge基团转移 (0/218) wslnwzj 2011-05-13 2011-05-13 21:38:42 by wslnwzj
[Gaussian] [已完结]高斯view中一个5边形的12面体怎么画，大家指导一下。自学的高斯。 (1/898) yifengyejin 2011-05-13 2011-05-13 21:01:25 by gmy1990
[Gaussian] [已完结]求GaussView 5 Linux x64~~（没有的话4或者3也都可以） (1/566) liyuanhe211 2011-05-13 2011-05-13 19:28:35 by wntc
[Gaussian] [已完结]求GaussianView4.1.2安装文件及相应密码 (0/331) xiguatailan 2011-05-11 2011-05-13 16:30:47 by xiguatailan
[Gaussian] [已完结]能隙 (0/262) zml2009 2011-05-13 2011-05-13 16:24:32 by zml2009
[Gaussian] [已完结]高斯view中，两个8边形的面是平行 的，但是怎么调节成能够完全重合的那种平行？ (7/1256) yifengyejin 2011-05-09 2011-05-13 14:24:31 by yongma2008
[Gaussian] [已完结]关于TD计算结果的描述 (2/563) yjcmwgk 2011-05-12 2011-05-13 14:13:18 by richen0564
[量化图形 ] [已完结]Gaussview画出的轨道图对金属的内层轨道或者外层轨道的贡献显示不出来！ (5/1975) crystal0714 2011-05-10 2011-05-13 12:06:52 by crystal0714
[其他] [已完结]想学习量化计算，请求指导 (3/1718) tanya 2011-05-13 2011-05-13 11:45:12 by yjcmwgk
[Gaussian] [已完结]请问优化两层相同的分子用什么方法？（两层分子有pi-pi作用） (5/646) proton00 2011-05-12 2011-05-13 07:24:46 by zhou2009
[Gaussian] [已完结]优化激发态结构出错 (1/626) alexander8108 2011-05-12 2011-05-12 20:51:42 by emmaxue
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