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[热点] 萌生出自己或许不适合搞科研的想法，现在跑or等等看？ DonYankess 2026-01-16 刚刚
[Gaussian] [已完结]cis方法aug大基组优化团簇能量保持不变却始终不收敛怎么破？ (4/636) skywyy2011 2013-10-15 2013-10-16 22:15:19 by skywyy2011
[Gaussian] [已完结]gaussian作NBO时不同原子的px,py,pz取向问题 (1/602) forestwolf9291 2013-10-16 2013-10-16 18:54:47 by sobereva
[Gamess/ ] [已完结]CAS轨道问题 (0/408) sujialing 2013-10-16 2013-10-16 16:25:10 by sujialing
[Gaussian] [已完结]急急急！Gaussian09中积分参数是默认的吗?如何查看？谢谢 (2/325) 飘雪儿987712 2013-10-13 2013-10-16 07:38:11 by 枪下游魂
[Gaussian] [已完结]关于gaussian计算跃迁偶极矩的问题？ (1/884) ilxmc 2011-12-08 2013-10-16 05:52:42 by 发飙的蜗牛
[Gaussian] [已完结]请问Gaussian09（Linux）的默认设置文件default.rou在哪里？如何默认设置？ (3/2469) flyingfish00 2013-10-12 2013-10-15 22:12:47 by flyingfish00
[Gaussian] [已完结]PCM模型自由能问题 (1/399) cg陈 2013-10-15 2013-10-15 20:54:41 by cg陈
[NBO/AIM] [已完结]关于高斯计算后NBO分析的，自然键轨道分析 (3/1202) gwlsw890118 2012-05-31 2013-10-15 19:11:50 by daisylian
[ADF/Dal ] [已完结]谁能懂附图中有关电子能级图的意思？？？谢谢了！！！ (0/1043) heaven_sight 2013-10-15 2013-10-15 18:59:39 by heaven_sight
[Gaussian] [已完结]关于Chemcraft的下载安装 (2/1691) gwlsw890118 2012-07-12 2013-10-15 18:52:58 by daisylian
[Linux应 ] [已完结]求Gauss09Linux版本安装包 (3/1064) gwlsw890118 2013-10-14 2013-10-15 16:38:31 by gmy1990
[其他] [已完结]紫外光谱、分子轨道模拟 chemoffice (0/1290) zhqq8715 2013-10-15 2013-10-15 15:26:28 by zhqq8715
[其他] [已完结][关贴]单个分子的大小（就是单个分子的长和宽），能计算吗？有没有其他方法来确定？ (4/894) qtx0521 2013-10-15 2013-10-15 14:17:26 by qtx0521
[Gaussian] [已完结]一个分子和一个金属原子吸附模型怎么建立？ (3/1028) boluomi 2013-10-15 2013-10-15 12:29:12 by 枪下游魂
[Gaussian] [已完结]量子化学 消虚频的办法 (3/958) 768805354 2013-10-13 2013-10-15 10:47:48 by fanqibing789
[量化新手 ] [已完结]求s、p、d、f、g轨道的波函数表达式和图像 (2/4778) 幽玄流觞 2013-10-11 2013-10-15 10:43:19 by nagami
[Gamess/ ] [已完结]请问gamess如何做分子或晶体缺陷的频率计算（振动分析） (4/1191) 伽罗佤 2013-07-25 2013-10-15 09:57:06 by 伽罗佤
[Gaussian] [已完结]高斯计算光谱时出错    ( 1 2 ) (10/2196) 782582076 2013-10-09 2013-10-14 20:08:07 by 枪下游魂
[Gaussian] [已完结]高斯优化l103错误 (2/1631) play900325 2013-10-14 2013-10-14 18:50:30 by play900325
[Turbomo ] [已完结]gopenmol一运行就死机 (0/442) ysbglucky 2013-10-14 2013-10-14 16:29:15 by ysbglucky
[Gaussian] [已完结]为什么会出现l9999错误及过渡态初始结构怎么设定？    ( 1 2 ) (14/2981) play900325 2013-10-10 2013-10-14 08:20:13 by sujialing
[Gaussian] [已完结]哪位帮写一下 Si9H12 的程序 (4/642) dongmaojin 2013-10-06 2013-10-13 22:53:42 by dongmaojin
[文章故事] [已完结]求《内蒙古师范大学学报自然科学版》2013年9月刊 (0/441) 墩儿他姑儿 2013-10-13 2013-10-13 16:41:07 by 墩儿他姑儿
[其他] [已完结][关贴]semibridging 和edgebridging 有什么区别 (0/258) 李路lulu 2013-10-13 2013-10-13 11:24:44 by 李路lulu
[Gaussian] [已完结]4个yes normal termination，但仍然在运行，为啥 (6/772) F-22猛禽 2013-10-10 2013-10-13 09:35:55 by 大哏林
[Turbomo ] [已完结]小弟最近想学习MRCI，看到文献上有些不懂，特来请教。    ( 1 2 ) (13/1994) superrice 2013-10-08 2013-10-13 08:54:15 by superrice
[其他] [已完结]计算前线分子轨道，最优化结构等需要多久时间？ (0/331) litvenus 2013-10-12 2013-10-12 23:38:59 by litvenus
[Gaussian] [已完结]质子化甲醛的NBO解释 (0/956) nnipp 2013-10-12 2013-10-12 17:08:32 by nnipp
[量化新手 ] [已完结]第十一届量子化学会议的论文集 (0/304) 墩儿他姑儿 2013-10-12 2013-10-12 13:48:05 by 墩儿他姑儿
[其他] [已完结]请问D3h有反演对称中心吗？ (1/1232) shasha87 2013-10-10 2013-10-12 11:13:09 by virtualzx
[Gaussian] [已完结]Gaussian 09 处理后的文件始终无法在AMBER中的antechamber命令中完成    ( 1 2 ) (15/2064) therotyonth 2013-10-06 2013-10-12 10:30:37 by therotyonth
[Gaussian] [已完结]求问如何计算质子化分子的吸收荧光光谱    ( 1 2 ) (14/2142) bingdieduwu 2013-10-09 2013-10-12 10:17:27 by bingdieduwu
[Gaussian] [已完结]高斯计算中出现的问题 (7/1372) renwenjuan 2013-10-08 2013-10-12 09:32:33 by marson
[Gaussian] [已完结]急求用高斯09怎么计算电子激发态 (7/2340) 0502114073 2012-04-17 2013-10-12 06:32:19 by zhangyujin
[Gaussian] [已完结]三维空间中dr如何理解？ (2/501) chenggong2008 2013-10-11 2013-10-11 23:16:06 by ptf6
[其他] [已完结][关贴]理论计算得到药物的构象？    ( 1 2 ) (17/1335) Missxue0129 2013-10-06 2013-10-11 22:06:56 by fishhope
[量化新手 ] [已完结][关贴]幼儿园 (3/344) 525482838 2013-10-11 2013-10-11 22:01:21 by chembetsey
[量化图形 ] [已完结][关贴]请问怎样计算一个已知的金属配合物晶体中每个原子的电子密度和分子轨道图 (2/854) 米亚 2013-10-11 2013-10-11 21:34:44 by sobereva
[其他] [已完结]请问Structural Chemistry 是否被SCI收录    ( 1 2 ) (19/1475) 1160193784 2012-05-27 2013-10-11 18:16:49 by chiweijie
[Gaussian] [已完结]构型优化问题 (1/375) 小窗夜梦 2013-10-11 2013-10-11 16:31:23 by fubest
[量化新手 ] [已完结]前线分子轨道成分 (0/363) lcl19870223 2013-10-11 2013-10-11 16:29:51 by lcl19870223
[其他] [已完结]关于内坐标的问题 (4/826) 转基因猴子 2013-10-11 2013-10-11 15:29:16 by 转基因猴子
[Gaussian] [已完结]新手求助，亚甲基蓝gview图怎么画 (5/1219) 洛之安城 2013-10-11 2013-10-11 10:23:34 by chembetsey
[Gaussian] [已完结]guaasian结果文件怎么看，那部分有用？ (6/913) qshwyz 2013-10-09 2013-10-11 07:01:21 by 枪下游魂
[Gaussian] [已完结]求助l202错误    ( 1 2 ) (13/2916) 雾溪之魅 2013-10-09 2013-10-10 14:34:02 by dreamyeye
[量化图形 ] [已完结]紧急求助，在线等答案，麻烦大家帮忙看一下电子云密度是否发生了变化 (4/1497) force-79469 2013-10-07 2013-10-10 12:21:55 by force-79469
[Gaussian] [已完结]硫团簇的DFT计算 (0/413) 嗨，大家好 2013-10-10 2013-10-10 11:45:35 by 嗨，大家好
[量化新手 ] [已完结][关贴]怎么样识别一个分子式开壳层还是比壳层？ (1/2080) shasha87 2013-10-09 2013-10-09 22:29:53 by ggdh
[Gaussian] [已完结]有关HOMO和LUMO轨道，方向性的问题 (5/2879) 喻儿在线 2013-10-08 2013-10-09 21:28:06 by 喻儿在线
[Gaussian] [已完结]关于基组选择，谢大侠 (3/958) 雾溪之魅 2013-10-09 2013-10-09 16:52:14 by 雾溪之魅
[量化新手 ] [已完结]激发态水产生自由基的机理 (0/355) garlic_bolt 2013-10-09 2013-10-09 11:46:48 by garlic_bolt
[Gaussian] [已完结]想求助这个l301错误，谢谢大侠们 (2/806) 雾溪之魅 2013-10-09 2013-10-09 11:15:22 by 枪下游魂
[Gaussian] [已完结]高斯NBO分析中怎么看未配对电子的分子轨道 (0/426) 忧伤的小猪 2013-10-09 2013-10-09 10:44:55 by 忧伤的小猪
[Gaussian] [已完结]锐钛矿型二氧化钛的结构如何构建 (2/1163) qshwyz 2013-10-02 2013-10-09 09:21:28 by fubest
[量化新手 ] [已完结]渗透率用什么模块计算？ (1/357) 懒羊羊Q 2013-10-07 2013-10-09 08:58:24 by 懒羊羊Q
[Gaussian] [已完结]高斯分层计算 (2/726) zjx187 2013-10-08 2013-10-08 20:22:37 by zjx187
[Linux应 ] [已完结]win7里写好的输入文件 放到Linux里运行就出错 (4/1052) wylzlp27 2013-10-08 2013-10-08 16:34:02 by wylzlp27
[Gaussian] [已完结]激发态的homo和lumo    ( 1 2 ) (14/4018) Illusionist 2011-11-08 2013-10-08 12:56:19 by 喻儿在线
[Gaussian] [已完结]高斯计算 (0/2956) 李晓绒 2013-10-08 2013-10-08 10:09:25 by 李晓绒
[Gaussian] [已完结]溶剂效应输入文件 (9/1318) kxhanna 2013-09-28 2013-10-08 09:01:22 by kxhanna
[HyperCh ] [已完结]急求解电子云密度和静电势图在物理意义上的区别 (2/2983) force-79469 2013-10-07 2013-10-07 21:35:14 by force-79469
[Gaussian] [已完结]混合基组出错 (5/1502) mika 2013-09-01 2013-10-07 21:19:00 by lishijunzong
[Gaussian] [已完结]急求各位前辈帮忙看一下审稿意见 (5/1023) 0502114073 2011-11-28 2013-10-07 15:50:07 by liping888
[Gaussian] [已完结]如何利用高斯软件计算分子的HOMO,LUMO,S1，T1 (4/2537) fegnzaixie 2013-10-03 2013-10-06 11:15:13 by fegnzaixie
[Gaussian] [已完结]低激发态 最低激发态 怎么看？ (1/340) luojin7653 2013-10-06 2013-10-06 10:55:04 by 枪下游魂
[其他] [已完结]HO2点群 (5/700) wqd198686 2013-10-05 2013-10-05 14:10:17 by t13340033021
[Gaussian] [已完结]关于新分子gaussian输入文件、对称性、分子最小能量构型之间的矛盾 (2/623) 海底的鱼0412 2013-10-05 2013-10-05 10:37:16 by 海底的鱼0412
[Gaussian] [已完结]菜鸟 求指导啊 (7/1276) 忧伤的小猪 2013-09-24 2013-10-04 21:34:00 by 忧伤的小猪
[量化新手 ] [已完结]甲烷分子的电离能计算 (4/2124) kingswordscu 2013-10-02 2013-10-04 17:49:10 by yongma2008
[Gaussian] [已完结]高斯中怎么计算inverted compliance constant（ICC） (5/722) grape_0805 2013-09-29 2013-10-04 09:22:39 by beefly
[Gaussian] [已完结]gaussianview可不可以显示计算出来的键能 (3/2221) lorlee 2013-09-29 2013-10-04 00:01:28 by benzheng1986
[量化新手 ] [已完结]臭氧的单重态与三重态的稳定性 (3/1209) hp713747 2013-09-29 2013-10-03 22:37:29 by fubest
[其他] [已完结]Fortran出现语法错误 (8/1745) 836449366 2013-09-29 2013-10-03 21:43:02 by jerkwin
[其他] [已完结]使用matlab和有限元差分法计算无限深方势?S的第一波函数 (8/1786) heyongchn 2013-09-26 2013-10-03 16:11:02 by ddog19881022
[Gaussian] [已完结]新人求助 (2/369) karl1204 2013-06-01 2013-10-03 11:41:13 by karl1204
[Gaussian] [已完结]如何界定两个原子是否成键？求解 (5/1857) xiemin8761 2013-10-02 2013-10-02 23:59:49 by 化学势
[Gaussian] [已完结]potential energy surface 和 Hessian matrix eigenvalues怎么计算啊？？？    ( 1 2 ) (13/1498) luckone2013 2013-09-26 2013-10-02 19:57:21 by luckone2013
[Gaussian] [已完结][关贴]计算求助 (1/374) chiweijie 2013-10-01 2013-10-01 23:00:04 by gmy1990
[其他] [已完结]求助量子化学的题目！如图所示，求解答！ (3/857) zsw4882535 2013-09-25 2013-10-01 11:31:46 by 卡开发发
[Gaussian] [已完结]求Gaussian 09 C01 revision for windows (2/691) huangry2006 2012-08-14 2013-10-01 03:30:36 by qchem
[Molpro/ ] [已完结]Molpro 优化问题 (1/1371) xinzifish 2013-09-24 2013-09-30 19:26:05 by chembetsey
[Gaussian] [已完结]文献中频率不能重复 (8/1128) 小窗夜梦 2013-09-28 2013-09-30 11:18:35 by 小窗夜梦
[其他] [已完结]做理论化学的 太阳能电池方向 PCE=15% (1/683) 学员GNbvqb 2013-09-28 2013-09-30 10:26:28 by zhaoyixin
[Gaussian] [已完结]求助rigid scan中的“no variable in z-matrix”问题 (1/882) snake3208 2013-09-28 2013-09-29 18:06:13 by snake3208
[Gaussian] [已完结]请教转化频率（TOF）用理论计算的问题 (0/1175) chuchu6816 2013-09-29 2013-09-29 16:54:40 by chuchu6816
[Gaussian] [已完结]DFT方法的研究 (0/1350) 李晓绒 2013-09-29 2013-09-29 10:46:44 by 李晓绒
[其他] [已完结]怎样将Fortran的结果导出到指定文件中 (2/1349) 836449366 2013-09-28 2013-09-29 09:23:40 by 836449366
[Gaussian] [已完结]计算三阶态求和，算了200个激发态不收敛，结下来算三百个还有意义吗 (0/210) linyan123 2013-09-29 2013-09-29 09:20:29 by linyan123
[其他] [已完结]谢谢！！！ (0/251) lyfchem 2013-09-28 2013-09-28 21:27:40 by lyfchem
[Gaussian] [已完结]Gaussianview 就会自动闪灭 (6/626) maoyongzy 2013-09-24 2013-09-28 20:02:50 by maoyongzy
[Gaussian] [已完结]TD后的轨道分析 (0/268) 小热胖胖 2013-09-28 2013-09-28 18:00:32 by 小热胖胖
[Gaussian] [专家] [已完结]关于Gaussian09 linda的问题 (0/959) 卡开发发 2013-09-28 2013-09-28 04:58:41 by 卡开发发
[其他] [已完结]求助 (0/252) zjucsh 2013-09-27 2013-09-27 21:17:30 by zjucsh
[Gaussian] [已完结]求关于过渡态原子电荷越分散，过渡态能垒越低的相关文献 (1/340) boylc789 2013-09-27 2013-09-27 20:43:40 by fubest
[其他] [已完结]红外与拉曼的关系 (7/1660) luqing6879 2013-09-25 2013-09-27 18:09:16 by virtualzx
[Gaussian] [已完结]gaussian优化l103错误求助 (3/3375) play900325 2013-09-26 2013-09-27 17:23:32 by yypcnbe
[量化新手 ] [已完结]GaussView计算中断后，如何操作可以接着中断前的继续计算？    ( 1 2 ) (16/3066) aixiaok110 2013-04-08 2013-09-27 05:47:15 by cczjkd
[Gaussian] [已完结]如何手工绘制C20    ( 1 2 ) (13/1326) daiyang 2013-09-22 2013-09-26 19:16:18 by daiyang
[其他] [已完结]请问表面催化一般用什么软件？ (3/555) astringent 2013-09-25 2013-09-26 12:40:03 by turky1984
[Gaussian] [已完结][关贴]Gaussian求助：如何写 频率/光谱计算 FCHT选项 的输入文件 (4/1434) 枪下游魂 2013-09-24 2013-09-26 09:06:46 by 枪下游魂
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