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[热点] 2023 - Enabling Tools and Techniques for Organic Synthesis asymmsyn 2026-02-28 刚刚
[其他] [已完结]问一下Secondary coordination sphere interactions facilitate 是什么意思呀？ (4/1073) hyudlut 2011-06-24 2011-08-25 11:12:01 by luoronggen
[Gaussian] [已完结]请问各位，G3B3做了点单后，读输出文件的哪个能量啊？ (1/523) 冲刺哦 2011-07-23 2011-08-25 09:06:32 by 154552485
[Gaussian] [已完结]计算平台提交作业    ( 1 2 ) (13/1557) 天下枫叶 2011-08-19 2011-08-25 02:21:06 by mchen10
[Gaussian] [关贴]那位高手能传给我一个用GAUSSIAN计算键的解离能的算例啊 (1/823) 学员jDhte6 2011-08-23 2011-08-25 00:58:51 by tiechong
[Gaussian] [已完结]寻文启示 (0/203) stone1979 2011-08-24 2011-08-24 21:39:55 by stone1979
[Gaussian] [已完结]请教高斯出错信息出错原因 (2/1545) beipiao616 2011-08-24 2011-08-24 14:58:36 by beipiao616
[其他] [已完结]文献求助 (0/177) tuzi198711 2011-08-24 2011-08-24 11:13:26 by tuzi198711
[Gaussian] [关贴]紧急求助 (0/372) 学员jDhte6 2011-08-24 2011-08-24 11:01:11 by zwnjust
[其他] [关贴]SWizard-software软件怎样使用 (0/312) lilier 2011-08-24 2011-08-24 09:22:07 by lilier
[量化图形 ] [已完结]非常异常的静电势图    ( 1 2 ) (14/1834) ZJboy 2011-08-18 2011-08-23 19:53:59 by ZJboy
[Gaussian] [已完结]请教原子对分子轨道的贡献比例的求算 (2/548) vrichard 2011-08-22 2011-08-23 19:47:43 by zhou2009
[Linux应 ] [已完结]菜鸟求助：linux下运行高斯，出现 nohup: appending output to `nohup.out' (1/7391) 依风而逝 2011-08-18 2011-08-23 11:04:59 by wangyq126
[Gaussian] [已完结]是否是过渡态？ (2/377) dogone 2011-08-17 2011-08-23 10:23:00 by dx357
[Gaussian] [已完结][关贴]gaussian 结构优化不收敛怎么处理 (5/1541) rdw00 2011-08-15 2011-08-22 19:35:59 by rdw00
[Gaussian] [已完结]酰胺六元环合过渡态构象问题 (0/471) wslnwzj 2011-08-22 2011-08-22 19:19:48 by wslnwzj
[其他] [已完结]计算O在某种氧化物的表面扩散激活为2.5-3.0eV，是不是太大了？ (0/222) tfl03 2011-08-20 2011-08-22 17:15:43 by tfl03
[Gaussian] [已完结]求科普：什么是SOMO (4/2584) Rosk 2011-08-22 2011-08-22 16:15:51 by zhou2009
[Gaussian] [已完结]关于催化剂建模问题 (1/378) herarysara 2011-08-17 2011-08-22 15:00:05 by lys810509
[其他] 信不信由你，反正我信了！    ( 1 2 ) (评阅+2) (15/2990) gmy1990 2011-08-04 2011-08-22 12:55:47 by Rosk
[Gaussian] [已完结]spin contaminant审稿意见回复 (3/1025) Rosk 2011-08-22 2011-08-22 12:24:12 by fatpig8832
[Gaussian] 高斯计算错误，link die l923.exe (4/1327) liuyusuc 2011-05-21 2011-08-22 09:07:53 by springxa
[量化图形 ] [已完结]chenissian 注册码 谢谢 (5/583) bianyuan2680 2011-08-21 2011-08-21 20:27:25 by jiliu482
[Gaussian] [已完结]如何计算电子跃迁对应的两轨道间的空间重（叠）合度 (6/772) xzxueren 2011-08-18 2011-08-21 18:17:41 by xzxueren
[Gaussian] [已完结]高斯基组LANL2DZ，Hay-walt MB (n+1)ECP ，Hay-walt VDZ (n+1)ECP三个基组相同吗？ (3/1403) manyyesok 2011-08-09 2011-08-21 10:20:11 by manyyesok
[Gaussian] [已完结]氧化还原电位的计算方法 (0/2108) nanopg 2011-08-20 2011-08-20 20:18:48 by nanopg
[Gaussian] [已完结]请教高斯的轨道问题 (1/345) pyy39518768 2011-08-18 2011-08-20 20:04:15 by 卢黄华
[Gaussian] [已完结]请教之Defaulting to unpruned grid for atomic number (1/4140) sqh929 2011-05-28 2011-08-20 19:36:53 by oyljw
[ADF/Dal ] [已完结]so和sr能级轨道的对应 (2/870) xiaoxiao136 2011-08-05 2011-08-20 15:27:50 by xiaoxiao136
[Gaussian] [已完结]判断自由基位置 (9/2157) liuyusuc 2011-08-13 2011-08-19 18:50:21 by liuyusuc
[Gaussian] [已完结]请教一个统计热力学知识，谐振子近似？ (0/527) 左边8399 2011-08-19 2011-08-19 15:25:19 by 左边8399
[其他] [已完结]谁能告诉我纺锤体的空间方程是什么（最好直角坐标和球坐标形式都有？） (2/802) totoymy 2011-08-16 2011-08-19 11:16:00 by zhou2009
[Gaussian] [已完结]前线轨道分析求解惑 (3/576) spring965 2011-08-13 2011-08-19 10:44:23 by zhou2009
[Gaussian] [已完结]溶剂状态下的频率计算l1110错误 (1/613) hukaizzu 2011-08-19 2011-08-19 10:39:27 by 任越峰
[已完结]IRC任务能不能重启接着做？ (评阅+9) (5/417) flowerge 2011-08-17 2011-08-19 10:37:12 by fatpig8832
[Gaussian] TDDFT 基态时三重态 (1/766) tiechong 2011-08-19 2011-08-19 00:53:14 by beefly
[Gaussian] [已完结]求教 (0/143) rancong 2011-08-18 2011-08-18 21:04:45 by rancong
[Gaussian] [已完结]问个很菜的。。GAUSSIAN的B3P86来优化阴离子时，需不需要加U？ (2/716) totoymy 2011-08-18 2011-08-18 19:55:43 by 奔鲨
[Gaussian] [已完结][关贴]哪些软件可以做Molecular Dynamics和Conformational Searching (2/492) a13738053065 2011-08-15 2011-08-18 16:18:13 by linzhongaiguo
[Gaussian] [已完结]求助荧光计算发射波长值与实验差别比较大 有50nm，怎么办？ (3/1355) s060604014 2011-08-12 2011-08-18 14:46:11 by songp295
[其他] [已完结]运用过渡态方法计算复杂体系相变路径中的一个问题 (0/458) fangyongxinxi 2011-08-18 2011-08-18 09:18:29 by fangyongxinxi
[Gaussian] [已完结]请问利用gaussian优化结构后，如何计算该分子electronic energy (0/265) riodiego 2011-08-17 2011-08-17 21:20:45 by riodiego
[Gaussian] [已完结]關於使用 Gaussian/ZINDO 計算 UV-vis (2/711) superAchung 2011-08-14 2011-08-17 18:53:19 by yongleli
[Gaussian] 【求助】GAUSSIAN 势能面扫描出错The SCF is confused (4/1217) 醒目苹果倪1707 2011-01-14 2011-08-17 12:24:36 by 游子8921
[Gaussian] [已完结]我用Gaussview打开输出文件，为甚么只显示原子，键都不显示，怎么样就显示键了 (3/640) jujiao201060 2011-08-15 2011-08-16 21:05:32 by beefly
[Gaussian] 找中科大郭庆祥老师课题组的学生 (4/1174) 天下枫叶 2011-07-19 2011-08-16 10:21:26 by happychen3568
[Gaussian] [已完结]能否稍微看一下這個檔案 (5/443) superAchung 2011-08-15 2011-08-16 01:28:44 by sobereva
[Gaussian] 仿鱼妃，一个昨天（8/13）的对话 (3/589) coolrainbow 2011-08-14 2011-08-15 21:56:22 by zhangfq7112
[Gaussian] [已完结]配位化合物单点能、前线轨道能级、原子电荷等计算输入命令设置问题 (0/550) ljmmarise 2011-08-15 2011-08-15 21:13:30 by ljmmarise
[Gaussian] 求助溶剂效应的实验值 (0/208) liuhuisfp 2011-08-15 2011-08-15 20:21:54 by liuhuisfp
[Gaussian] [已完结]高斯计算校正因子的问题 (0/430) xingbuzhe 2011-08-15 2011-08-15 16:51:50 by xingbuzhe
[Gaussian] 八配位立方体构型画法 (0/1225) zhufayan 2011-08-15 2011-08-15 11:38:42 by zhufayan
[Gaussian] [已完结]关于校正因子 (3/962) jingetiema61 2011-08-15 2011-08-15 10:42:43 by jingetiema61
[量化新手 ] [已完结]O2p能级与其HOMO区别 (3/942) zhangzhw 2011-08-14 2011-08-15 08:59:11 by zhou2009
[Gaussian] gaussian频率归属 (2/367) zhufayan 2011-07-24 2011-08-15 08:51:40 by zhufayan
[量化图形 ] [已完结]请教曲线拟合问题 (5/640) 皓月当空8838 2011-08-11 2011-08-15 07:29:31 by djl2008d
[Gaussian] [已完结][关贴]让过渡态飞的慢一点！ (9/1714) vividelife 2011-06-22 2011-08-14 22:51:00 by vividelife
[Gaussian] [已完结]关于离解能单位转换的问题 (3/465) wjlsj258 2011-08-11 2011-08-14 16:25:12 by 奔鲨
[其他] [已完结][关贴]能态问题 (0/191) yuzl_2001 2011-08-14 2011-08-14 14:52:25 by yuzl_2001
[量化新手 ] [已完结]请问有无简单的方法计算小分子有机物的热力学参数？ (2/467) hexiaohui 2011-08-12 2011-08-13 18:42:06 by sea209
[Gaussian] [已完结]spectroscopic constants 代表什么物理意义 (0/245) wjlsj258 2011-08-13 2011-08-13 15:44:47 by wjlsj258
[其他] 有没有理论化学同仁投过非物化类的杂志 (4/606) tiechong 2011-08-11 2011-08-13 15:40:07 by gmy1990
[Gaussian] [已完结]含I化合物如何使用混合基组计算？ (0/469) ytwen 2011-08-13 2011-08-13 11:35:47 by ytwen
[其他] [已完结]关于spartan的坐标问题 (0/231) a13738053065 2011-08-10 2011-08-13 09:52:56 by a13738053065
[量化图形 ] 新手请教 (0/218) beipiao616 2011-08-09 2011-08-13 09:52:13 by beipiao616
[Gaussian] [已完结]关于guassian中zindo输入关键词的问题 (0/408) zhugezilong 2011-08-10 2011-08-13 09:51:27 by zhugezilong
[量化新手 ] [已完结]请教下哪位会计算量子点的能级啊？ (0/885) zhaopeng8663 2011-08-11 2011-08-13 09:50:30 by zhaopeng8663
[Gaussian] [已完结]计算终止 (0/359) 不喜欢豆芽 2011-08-11 2011-08-13 09:39:15 by 不喜欢豆芽
[量化图形 ] [已完结]请问有没有人有Mac版本的Gauss View 5？ (0/2724) PNIPAM 2011-08-13 2011-08-13 05:48:39 by PNIPAM
[Gaussian] [已完结]关于oniom计算中能量的问题 (0/706) charityqi 2011-08-12 2011-08-12 21:37:52 by charityqi
[Gaussian] [已完结][关贴]计算晶体怎样减少键长键角的相对误差？怎样确定中心原子周围键的键组成？ (4/1639) oyljw 2011-07-20 2011-08-12 20:39:00 by oyljw
[其他] 6core 的机器适合并行计算吗？ (3/985) abdoman 2011-08-12 2011-08-12 18:14:24 by stevenkkk
[其他] Prof. Dr. Feiwu Chen的搞笑对话 (3/885) 鱼妃 2011-07-30 2011-08-12 18:11:36 by 杨寻
[Molpro/ ] [已完结]各位大侠，molpro计算出错了，求帮助！ (0/636) superzxm2009 2011-08-12 2011-08-12 16:04:23 by superzxm2009
[Gaussian] [已完结]急急急！！！！计算得到的紫外计算结果如何为变成曲线图？ (1/537) s060604014 2011-08-12 2011-08-12 08:47:11 by nwwolfchj
[Gaussian] [已完结]请教各位大侠，如何进行势能面交叉计算？请指教啊！急急急！！！ (2/582) Captain-Jack 2011-08-11 2011-08-12 08:42:51 by yangfan0818
[Gamess/ ] [已完结]这个L是什么意思（output of Gamess）,新手求助 (2/461) fwang2011 2011-08-11 2011-08-12 03:48:33 by fwang2011
[其他] [已完结]弄不清该在哪个版上问：具有磁性的小分子有哪些？ (评阅-2) (2/420) aaq2800 2011-08-11 2011-08-11 15:54:25 by aaq2800
[Gaussian] 请教下，刚博士毕业发表两篇JCTC，能找到什么样高校里工作？ (0/395) onetenor 2011-08-11 2011-08-11 14:01:47 by onetenor
[Gaussian] [已完结][关贴]优化出故障怎么解决啊 (4/595) 天下枫叶 2011-07-31 2011-08-11 12:48:24 by 天下枫叶
[Gaussian] [已完结]GVW中打开fchk文件时出错，求助各位大侠 (3/760) 604179362 2011-08-07 2011-08-11 12:14:26 by daiyulan85
[量化新手 ] 【求助】想用gaussian计算乙二胺在硅晶体表面上的吸附反应怎么计算 (8/1850) w0h0b6 2010-10-15 2011-08-11 10:28:31 by oyljw
[Gaussian] [已完结]小分子分解能用高斯软件进行模拟吗？ (2/484) 兰亭の序 2011-08-10 2011-08-11 09:27:54 by linzhongaiguo
[Gaussian] [已完结]几何优化问题 (2/471) jingetiema61 2011-08-10 2011-08-10 21:39:23 by jingetiema61
[量化图形 ] [已完结]求助，高手帮忙啊 (1/257) chiweijie 2011-08-08 2011-08-10 15:55:11 by 小红豆
[Gaussian] [已完结]多体构型优化中BSSE对结果的影响 (1/396) starry99 2011-08-07 2011-08-10 12:47:00 by 江山如画
[Gaussian] [已完结]过渡态计算 (9/1000) lm214019 2011-08-05 2011-08-10 11:20:06 by lm214019
[其他] [已完结]求一句英语的重写关于DFT计算方面的，急！！！！帮忙啊高手！！ (4/631) baiyuefei 2011-08-09 2011-08-10 10:25:49 by fatpig8832
[其他] [已完结]求有关 光谱原理仪器 的书籍 (0/255) fd_wonder 2011-08-09 2011-08-09 23:41:01 by fd_wonder
[Gaussian] [已完结]扫描不同二面角的能量时，相应的频率怎么计算 (1/167) liudiwen 2011-08-08 2011-08-09 19:39:38 by michaelHF
[其他] [已完结]求助关于镍和锌离子的电子排布问题？ (2/1349) 一世英名 2011-08-09 2011-08-09 14:13:20 by 一世英名
[Gaussian] [已完结]碳正离子自旋度是多少 (3/628) rock0927 2011-08-08 2011-08-09 09:33:21 by Quan.
[Gaussian] [已完结]300金币求高手帮忙计算两个输入文件 (4/464) il701 2011-08-08 2011-08-09 09:04:15 by springxa
[Gaussian] [已完结]混合基组中,如何读入前一基组的CHK文件? (4/1455) zhficcas 2011-08-07 2011-08-08 15:00:34 by fatpig8832
[Gaussian] [已完结]chk转化为fchk时出错，求助各位大侠 (2/410) 604179362 2011-08-07 2011-08-08 11:53:36 by springxa
[Gaussian] [已完结]高斯关闭后又开一新程序 怎么恢复以前的计算 (0/713) ldzh0531 2011-08-07 2011-08-07 19:33:13 by ldzh0531
[Linux应 ] [已完结]服务器高斯计算完了， 为什么chk文件无法下载？ (4/1332) 1a1a11a 2011-08-05 2011-08-07 14:55:38 by 1a1a11a
[Gaussian] 【求助】Gaussian IR计算的默认温度 (5/1125) guohui_Hao 2011-03-06 2011-08-07 09:45:39 by linzhongaiguo
[Gaussian] [已完结]新手急求 <运行刚开始出现2070错误> (1/845) Gau_ssian 2011-08-06 2011-08-06 11:38:48 by fatpig8832
[其他] 氮气分子为什么横截面积小于理论的0.162nm (1/971) kingswordscu 2011-08-05 2011-08-05 23:13:30 by kingswordscu
[Gaussian] [已完结]DFT方法如何算同位素效应？ (0/1318) dlstella 2011-08-05 2011-08-05 22:53:32 by dlstella
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