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[热点] 谈谈两天一夜的“延安行” 星无川Star 2025-12-19 刚刚
[Multiwfn] 【求助】MultiWFN中的shell、local、cross term中文意思是什么？ (1/801) libihui2010 2011-04-15 2011-04-15 12:03:25 by sobereva
[Gaussian] 【求助】在gaussian输出文件中，如何查找电荷分布？ (1/2274) hztal 2011-04-15 2011-04-15 11:28:07 by chiweijie
[Gaussian] 【求助】求助 非正常结束死在914.exe怎么办？ (2/591) 灵灵呢 2011-04-14 2011-04-15 10:24:56 by gmy1990
[量化新手 ] 【求助】新手计算ecd，求助 (0/849) haweilan_sy 2011-04-15 2011-04-15 09:19:10 by haweilan_sy
[ADF/Dal ] 【求助】关于ADF计算Raman光谱 (3/869) lipeng87 2011-03-21 2011-04-15 07:54:54 by lipeng87
[Gaussian] 【求助】审稿意见请教！ (3/1217) sunhaitao 2011-04-14 2011-04-14 23:06:41 by beefly
[Gaussian] 【求助】计算出的UV用什么作图软件比较好 (17/2111) yxk8712 2011-04-09 2011-04-14 22:53:19 by haweilan_sy
[Gaussian] 【求助】用gaussian计算构型时出错，请帮忙 (8/779) liujkbenben 2011-04-11 2011-04-14 22:36:21 by minisun
[Gaussian] 【求助】gold(III),优化的时候给电荷和自旋多重度应该是多少？ (7/1500) wutongshun 2011-04-13 2011-04-14 19:45:26 by wzh871115
[Gaussian] 【求助】BSSE是什么呀 (2/372) 我的未来bsm 2011-04-14 2011-04-14 18:06:01 by 我的未来bsm
[量化图形 ] 【求助】用了很多方法在gaussview中都打不开.chk文件怎么办    ( 1 2 ) (14/3547) conan3020 2011-03-28 2011-04-14 16:39:36 by 鱼妃
[Gaussian] 【求助】几何优化总是不能结束 (2/482) zhihuai85 2011-04-14 2011-04-14 15:59:04 by 我的未来bsm
[Gaussian] 【求助】结构的建造 (0/172) 长乐未央 2011-04-14 2011-04-14 15:30:24 by 长乐未央
[量化新手 ] 【求助】irc曲线出现尖峰 (0/490) 书万里 2011-04-14 2011-04-14 14:48:39 by 书万里
[Gaussian] 【求助】硫酸亚汞应当采用什么基组来计算 (3/444) 20928140 2011-04-12 2011-04-14 12:00:56 by 20928140
[其他] [关贴]【求助】求NMP的介电常数 (0/1003) hxtlc 2011-04-14 2011-04-14 11:26:03 by hxtlc
[Gaussian] 【求助】ir和raman光谱能否求分向量（sfg） (0/245) chunchi77726 2011-04-14 2011-04-14 11:12:33 by chunchi77726
[Gaussian] 【求助】新手求教gaussion计算基本的问题 (4/806) zqtian501 2011-04-13 2011-04-14 11:09:59 by llwwwh
[Gaussian] 【求助】l601.exe (0/369) shuai6974 2011-04-14 2011-04-14 11:04:24 by shuai6974
[Gaussian] 【讨论】优化结果和单晶结构差的很远，帮忙看看 (5/625) crystalzjy 2011-04-12 2011-04-14 11:04:14 by crystalzjy
[Gaussian] 【求助】自旋密度 (8/2700) zml2009 2011-03-21 2011-04-14 10:45:28 by zhongrl898
[Gaussian] 【求助】求助 在guassian中算NMR时 输入文件怎么写 (2/398) daoweihe 2011-04-13 2011-04-14 09:49:03 by daoweihe
[量化新手 ] 【求助】用gv怎样画一个特定点群的分子 (5/466) 书万里 2011-04-13 2011-04-14 09:32:57 by 书万里
[Gaussian] 【求助】gaussian 安装的问题 (5/710) lianqilianqi517 2011-04-13 2011-04-14 08:18:56 by zhou2009
[其他] 【求助】tinker安装的问题 (3/822) liuwh8023 2009-11-09 2011-04-13 21:53:59 by plafalines
[Gaussian] 【讨论】采用何种方法与基组优化出来的分子结构最为可靠？ (4/1133) liuyusuc 2011-04-11 2011-04-13 21:24:17 by honey宝贝
[Gaussian] 【讨论】Cs点群轨道跃迁 (0/397) a349857460 2011-04-13 2011-04-13 20:52:26 by a349857460
[其他] 【求助】请教专家:分子的总能量为各个电子所处分子轨道的分子轨道能之和么? (16/2498) northwater 2011-04-12 2011-04-13 19:47:45 by northwater
[Gaussian] 【求助】急求gaussview3.7的序列号 (1/465) sunxtxt 2011-04-13 2011-04-13 18:29:11 by gougaozhan
[Gaussian] 【求助】关于用外加电荷的方法得到对称性破缺UHF的解 (1/274) airjinlong 2011-04-13 2011-04-13 16:43:23 by 375642546
[Gaussian] 【求助】前线轨道 (1/382) sunlong650 2011-04-13 2011-04-13 16:33:03 by chiweijie
[Gaussian] 【求助】电子磁化率在guassian中怎么算 输入文件怎么写 (1/277) daoweihe 2011-04-13 2011-04-13 13:18:34 by daoweihe
[Gaussian] 【求助】做催化反应 扫线找过渡态的时候 卡住不动 (3/605) asaki 2011-04-07 2011-04-13 11:55:53 by manson1998
[Gaussian] 【求助】L122是做什么的？ (0/421) wushidi 2011-04-13 2011-04-13 11:11:50 by wushidi
[NBO/AIM] 【求助】NBO小问？ (6/741) peterman 2009-07-25 2011-04-13 10:53:31 by a樱木花道
[Gaussian] 【求助】结构优化-急需解决的问题 (7/1865) zxg200910 2010-11-09 2011-04-13 10:36:26 by 20928140
[Gaussian] 【求助】急！请问高斯可以计算复合材料的（如碳酸氢钠负载在二氧化硅大孔材料上）热力 (1/489) vipxj 2011-04-12 2011-04-13 10:01:36 by vipxj
[Gaussian] 【求助】帮忙解释一下高斯执行计算的命令 (3/1718) xiaoyingw 2011-04-12 2011-04-12 18:19:52 by xiaoyingw
[Gaussian] 【求助】计算MP2时系统出现"read only file system”错误！ (8/778) shuo2008 2011-04-08 2011-04-12 17:37:08 by fatpig8832
[Gaussian] 【转载】点群小问题 (0/1141) xj544 2011-04-12 2011-04-12 15:49:33 by xj544
[量化新手 ] 【求助】NBO文献求推荐 (2/299) 亍寞 2011-04-12 2011-04-12 12:45:48 by 亍寞
[其他] 毕业！！！！ (6/499) zhanggao 2011-04-11 2011-04-12 11:29:46 by 223023
[其他] [关贴]【求助】文献求助 The structure of cesium plumbo iodide Cs Pb I3 (0/277) cd0610 2011-04-12 2011-04-12 09:57:22 by cd0610
[Gaussian] [关贴]【求助】计算金属簇对气体吸附，用哪个软件计算较好？ (6/1057) meteoric30 2011-04-11 2011-04-12 08:12:01 by levyleo
[其他] 【求助】小型服务器的组装购买 (6/1192) bsbpl 2011-03-21 2011-04-11 21:21:44 by blueybz
[Gamess/ ] 【求助】CI-SDT wavefunction, SDT是什么的简写 啊》 (4/961) ywfsxh 2011-04-05 2011-04-11 19:29:57 by ywfsxh
[Gaussian] 【求助】WATCHERS (3/370) shuai6974 2011-04-11 2011-04-11 19:09:04 by 375642546
[其他] 【其他】惊人的巧合？百度贴吧 和 广义梯度近似 (6/1163) yjcmwgk 2011-04-11 2011-04-11 18:39:11 by tiandaojj
[Gaussian] 【求助】轨道图 (1/352) 4010808 2011-04-11 2011-04-11 17:24:46 by zhou2009
[Gaussian] 【求助】G03自动退出运行 (5/490) XYLF 2011-04-09 2011-04-11 17:13:08 by shuai6974
[其他] [关贴]【其他】再见了各位！    ( 1 2 3 4 5 ) (评阅+10) (40/1628) erylingjet 2011-03-31 2011-04-11 17:08:00 by 375642546
[Gaussian] 【求助】加热反应的计算 (0/228) dlstella 2011-04-11 2011-04-11 16:01:36 by dlstella
[其他] 【分享】跟大家分享一网址，很多关于计算化学的帖子，很有用…… (评阅+1) (4/683) 寒雨人生 2011-04-07 2011-04-11 13:49:14 by 奔鲨
[其他] 【求助】求助邻菲咯啉的三重态能级是如何算的？ (2/361) yangping 2011-04-09 2011-04-11 11:39:18 by 鱼妃
[其他] 【求助】利用MS 的Dmol3 进行频率计算 (1/499) guohui_Hao 2010-12-02 2011-04-11 11:06:47 by guolianshun
[Gaussian] 【求助】急需帮忙，这是什么错误 (5/1087) convenient 2011-04-10 2011-04-11 10:51:49 by 我的未来bsm
[Gaussian] 【讨论】G03W应用错误 (2/452) xiaoyingw 2011-04-09 2011-04-11 08:17:40 by xiaoyingw
[Gaussian] 【求助】CASSCF 计算中遇到一个问题 (0/426) cwdong8309 2011-04-10 2011-04-10 22:02:32 by cwdong8309
[其他] [关贴]【求助】求文题 (1/206) number1xu 2011-04-07 2011-04-10 17:19:00 by juejun_001
[Gamess/ ] 【求助】SOC计算    ( 1 2 ) (11/3215) 3867826 2010-01-14 2011-04-10 14:29:28 by coolrainbow
[其他] 【其他】【抱怨】我想要个师弟师妹 (1/332) coolrainbow 2011-04-10 2011-04-10 13:42:38 by liuwei0551
[Gaussian] 【求助】Erroneous write during file extend. write 1802239 instead of 32768 (0/288) shuhuiguan 2011-04-10 2011-04-10 09:43:05 by shuhuiguan
[Gaussian] 【求助】急救啊！！！ (0/331) onion007 2011-04-10 2011-04-10 09:34:25 by onion007
[其他] [关贴]【求助】北理工考博英语资料 (0/347) spring965 2011-04-10 2011-04-10 08:40:23 by spring965
[Gaussian] 【求助】求教如何获取计算一个任务所花费的实际时间？ (1/626) bluesxn 2011-04-09 2011-04-10 06:36:07 by recoli
[Gaussian] 【求助】高斯自定义基组输入格式 (5/2713) flowers123 2011-04-07 2011-04-09 21:07:28 by flowers123
[Gaussian] 【求助】四个指标都收敛，结果却出现 link 9999错误 (8/1168) foreverpanda 2011-04-08 2011-04-09 20:58:40 by gmy1990
[Gaussian] 【求助】为什么我的Guassian输出文件足足有400多兆？ (7/1146) foreverpanda 2011-04-04 2011-04-09 16:19:26 by chiweijie
[Gaussian] 【讨论】关于吸附的模拟 (1/1327) listarstar 2011-03-25 2011-04-09 16:10:07 by xxcl1999
[Gaussian] 【求助】Guassian03优化分子筛模型中出现的问题，求各位大虾指导 (3/797) foreverpanda 2011-04-08 2011-04-09 15:05:58 by meteoric30
[NBO/AIM] 【求助】NBO delete orbital 的问题 (3/656) greatsea1212 2011-04-08 2011-04-09 12:37:35 by greatsea1212
[Gaussian] 【求助】请教各位，G09W 频率计算时如何计算甲烷400K时的热力学性质？谢谢！ (6/1680) freesea 2011-02-20 2011-04-09 11:31:40 by djl2008d
[Gaussian] [关贴]【求助】gaussview 中TS(QST2)是灰色的，怎么办？ (7/2964) xcyqyz5233 2010-11-26 2011-04-09 11:29:42 by djl2008d
[Gaussian] 【求助】gaussian 优化的结构合理吗 (3/1387) xiaoyingw 2011-04-08 2011-04-09 11:20:37 by djl2008d
[个人文集] 【zhou2009个人文集】分子片ρ计算的一个值得注意的问题 (评阅+10) (QC强帖+1)(2/1003) zhou2009 2011-03-08 2011-04-09 11:05:07 by boylc789
[Gaussian] 【求助】求助 (0/163) dxjdmy 2011-04-09 2011-04-09 09:24:17 by dxjdmy
[Gaussian] 【求助】位移收敛 力不收敛 (4/1674) angelxsw 2011-04-08 2011-04-09 07:50:52 by angelxsw
[Gaussian] 【求助】迭代过程中的一些语言请教 (1/267) foreverpanda 2011-04-08 2011-04-09 02:24:18 by yalefield
[量化图形 ] 【求助】How to show the IRC process in PPT (1/398) dewpoint 2011-04-08 2011-04-08 21:26:12 by heyo_123
[Gaussian] [关贴]【求助】高斯计算td的问题 (9/3488) ellemiu 2011-03-28 2011-04-08 21:22:15 by yongma2008
[其他] 【求助】急需Tl3AsS3的实验带隙，文献没查到，哪位高手知道能告诉下吗 (0/203) cd0610 2011-04-08 2011-04-08 21:06:05 by cd0610
[Gaussian] 【求助】力和能量降低 位移震荡 (0/234) angelxsw 2011-04-08 2011-04-08 20:14:10 by angelxsw
[量化新手 ] 【求助】请问大家有谁算过脱水反应的过渡态吗？ (1/583) 283037202 2011-04-02 2011-04-08 18:12:40 by dewpoint
[Gaussian] 【求助】求教如何设计gaussian任务体现集群的优势？ (2/267) psfan 2011-04-08 2011-04-08 15:55:17 by psfan
[量化图形 ] 【求助】gaussview显示的分子结构怎么标出原子的序号    ( 1 2 ) (13/4592) mengxiang9251 2009-11-26 2011-04-08 15:14:35 by lixiaocat
[Gaussian] 【求助】关于外加电荷方法的问题 (3/427) jinwenyang 2011-04-06 2011-04-08 13:34:13 by jinwenyang
[Gaussian] 【求助】急求有关结构优化的问题 (12/881) happy111839 2011-04-07 2011-04-08 13:09:31 by happy111839
[Gaussian] 【求助】新手求助 怎么计算超极化率？ (7/825) 伟明 2011-03-28 2011-04-08 11:41:59 by 伟明
[Gaussian] 【求助】在用gaussianview 提交任务的时候老出现下面的问题？如图 (5/808) wyez 2011-04-08 2011-04-08 11:18:39 by 鱼妃
[Gaussian] 【求助】急助有关优化结构的问题 (0/216) happy111839 2011-04-08 2011-04-08 07:38:07 by happy111839
[Gaussian] 【求助】100个原子可以做反应过渡态么？其中还包含一个金属 (6/1036) wutongshun 2011-04-06 2011-04-07 23:27:06 by foreverpanda
[Gaussian] 【求助】cif文件导出 (0/545) mountwar 2011-04-07 2011-04-07 22:17:12 by mountwar
[Gaussian] 【求助】IRC计算问题 (16/2599) lijie110 2011-03-24 2011-04-07 21:58:28 by boylc789
[Gaussian] 【讨论】g09中计算激发态性质cis和TD可以混合用？ (2/321) zky322003 2010-12-02 2011-04-07 21:49:05 by woxiangfei
[其他] 【求助】弱弱的问一下：Gamess（win版）的.msi文件怎么装啊？ (0/335) 寒雨人生 2011-04-07 2011-04-07 20:59:32 by 寒雨人生
[Gaussian] 【讨论】TDDFT计算中遇到的问题 (0/362) cwdong8309 2011-04-07 2011-04-07 17:08:26 by cwdong8309
[其他] 【请教】被jpc据了该投哪去 (11/1260) tiechong 2011-04-07 2011-04-07 16:52:51 by forestwolf9291
[Gaussian] 【求助】C60与5个噻吩优化 (2/323) kathy2008 2011-01-29 2011-04-07 16:24:53 by meteoric30
[Gaussian] 【求助】有机铝醇盐的水解聚合 (0/730) xinglaidor 2011-04-07 2011-04-07 16:02:16 by xinglaidor
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