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[热点] 西南交通大学国家级人才团队2026年博士研究生招生（考核制）—机械、材料、力学方向 211Prof 2026-01-27 刚刚
[Gaussian] [已完结]GView打开log文件出错(楼主取消求助) (4/1889) zml2009 2011-04-30 2011-08-04 19:52:30 by zml2009
[Gaussian] [已完结][关贴]NBO分析中BD (1) 中括号中的数字代表什么？ (3/1166) shenailin 2011-06-28 2011-08-04 17:35:52 by linzhongaiguo
[Gaussian] [已完结]求高人指导关于溶剂化效应问题，求求求求求？？？？？？ (2/277) 13512385488 2011-08-02 2011-08-04 16:47:14 by chemniu
[Gaussian] 用g03的TDDFT/6-31G* 算出来的第一激发态的激发能为负值 (4/968) pashanhu105 2011-08-02 2011-08-04 16:45:51 by zhou2009
[NBO/AIM] [已完结]求助解释公式 (1/309) jinrf 2011-08-03 2011-08-04 12:27:45 by yongleli
[Gaussian] [已完结]怎么计算或者在哪可以查到有机染料的HOMO能级 (6/1065) melodycao 2011-07-30 2011-08-04 12:07:11 by meteoric30
[Gaussian] [已完结]弥散和极化基组的选择 (3/2317) starry99 2011-08-02 2011-08-04 01:28:14 by mchen10
[Molpro/ ] [已完结]各位大侠，molpro计算出错了，求帮助！ (1/450) mei1988925 2011-08-03 2011-08-04 01:18:03 by mchen10
[Gaussian] [已完结]单电子转移（SET）过渡态计算 (0/1308) JAC 2011-08-03 2011-08-03 13:24:12 by JAC
[Gaussian] [已完结][关贴]微扰分子轨道近似计算自由基 (0/202) kathy2008 2011-08-03 2011-08-03 09:03:08 by kathy2008
[Gaussian] 【求助】输出文件挂在402，请高手指点 (5/707) kathy2008 2010-11-13 2011-08-02 13:47:27 by 天下枫叶
[HyperCh ] 请教hyperchem 的操作 (1/655) lbg1115 2011-08-01 2011-08-01 23:50:28 by ben_ladeng
[ADF/Dal ] [已完结]求助ADF最新licence，多谢了啊 (2/418) lipeng87 2011-08-01 2011-08-01 21:56:44 by lipeng87
[Gaussian] [已完结]高斯错误求助 (0/159) qihuang 2011-08-01 2011-08-01 21:48:17 by qihuang
[Gaussian] [已完结]NAO原子轨道能量大小 (5/1537) 亍寞 2011-07-31 2011-08-01 21:24:39 by 亍寞
[NBO/AIM] [已完结]如何得到Beta Molecular Orbital Coefficients？ (1/390) kathy2008 2011-08-01 2011-08-01 17:12:53 by 鱼妃
[Gaussian] 【求助】求一个32位的linux版的gaussian03安装程序 (2/666) 倚天舰 2011-03-12 2011-08-01 12:50:43 by fengbao123
[量化新手 ] NEB计算的的收敛问题 (6/1813) wqg1806 2011-07-18 2011-08-01 11:01:28 by slz0811
[Multiwfn] [已完结]请问各位些关于静电势图方面的问题 (3/760) chenxiankai 2011-07-31 2011-08-01 09:02:39 by chenxiankai
[Gaussian] [已完结]求助β-环糊精在GaussView中的结构 (3/2317) 低调先生 2011-07-30 2011-08-01 00:03:12 by 低调先生
[量化新手 ] 【求助】一个结构优化的问题 (评阅+5) (11/1878) hustyh0801 2010-11-20 2011-07-31 23:03:52 by 天下枫叶
[Gaussian] 【求助】PM3优化的基础上采用6-31G*算单点能得到的结果与PM3下算得的大小次序不一致    ( 1 2 ) (15/1610) saradzj 2010-07-29 2011-07-31 22:52:40 by 天下枫叶
[Gaussian] 【求助】PM3优化出错：Incomplete coordinate system. (6/1107) panwenxiao 2010-11-13 2011-07-31 22:50:51 by 天下枫叶
[Gaussian] [已完结]频率优化求助 (3/467) 锋线杀手 2011-07-26 2011-07-31 17:56:52 by 锋线杀手
[Gaussian] [已完结]高斯学习方法 (6/883) a719053855 2011-07-23 2011-07-31 16:25:51 by a719053855
[Gaussian] [已完结]内存如何设置最好 (8/1183) forestwolf9291 2011-07-30 2011-07-31 14:10:54 by fatpig8832
[Gaussian] 【求助】C70和C84分子结构 (5/1295) zhanghongsen 2011-03-27 2011-07-31 14:03:54 by zhanghongsen
[ADF/Dal ] [已完结]ADF软件中XC Model SOAP怎么使用 (0/301) akikucoco 2011-07-31 2011-07-31 10:27:29 by akikucoco
[Gaussian] [已完结]量化计算文献里面的漂亮分子结构图是用什么软件画的？ (2/519) 20928140 2011-07-30 2011-07-31 10:07:59 by 20928140
[Gaussian] [已完结]反应通道ZPE校准异常 (6/903) zhengpc3505 2011-07-07 2011-07-31 09:33:27 by charityqi
[NBO/AIM] [已完结]NAO分析各轨道能量时遇到的问题，高手们来看看啊~ (2/389) gtolv8688 2011-07-30 2011-07-30 21:50:32 by gtolv8688
[其他] 由实验表征方法想到的    ( 1 2 ) (16/2164) 043114076 2011-07-21 2011-07-30 21:05:47 by 043114076
[Gaussian] [已完结]过渡态求助 (1/322) 锋线杀手 2011-07-27 2011-07-30 20:32:39 by 独孤狼
[Gaussian] [已完结]SAPO-34 优化 (0/193) rock0927 2011-07-30 2011-07-30 17:01:30 by rock0927
[量化图形 ] [已完结]gaussian优化出现的问题，求高手解疑。 (7/855) realmanster 2011-07-16 2011-07-30 13:33:05 by realmanster
[Gaussian] 实验室去年买的g03软件，能免费升级到g09吗？ (10/1301) xcyqyz5233 2011-07-26 2011-07-30 13:26:57 by 小红豆
[Gaussian] [已完结]charge distribution中，颜色问题。 (1/1139) simonfm 2011-07-26 2011-07-30 11:57:01 by forestwolf9291
[Linux应 ] MATERIAL STUDIO & GAUSSIAN03W (2/1123) XYLF 2011-07-12 2011-07-27 09:42:55 by meteoric30
[Gaussian] [已完结]求助能隙 (0/146) ss4007 2011-07-27 2011-07-27 09:19:37 by ss4007
[量化图形 ] [已完结]单晶结构 (4/534) yxk8712 2011-07-23 2011-07-26 22:39:35 by sprinaiv
[Gaussian] 【求助】化学反应的能垒问题 (6/1880) 569480531 2010-10-12 2011-07-26 22:34:09 by agent99
[Gaussian] [已完结]如何固定原子于同一平面 (1/932) rock0927 2011-07-22 2011-07-26 22:25:36 by rock0927
[Gaussian] [关贴]Gaussian模拟 (0/225) 天下枫叶 2011-07-26 2011-07-26 18:56:16 by 天下枫叶
[Gaussian] 表示charge density颜色的选择！ (2/355) simonfm 2011-07-26 2011-07-26 18:31:47 by simonfm
[Gaussian] 【求助】关于计算分子能垒的问题 (2/545) smartly 2011-01-12 2011-07-26 16:14:34 by 20928140
[Gaussian] 【求助】gaussian的BOMD有人用过吗？ (2/799) ikea1984 2011-01-19 2011-07-26 15:52:05 by zhou2009
[其他] 老外也不靠谱啊 (评阅+2) (6/1553) coolrainbow 2011-07-23 2011-07-25 22:43:06 by ylberyl
[Gaussian] [已完结]如何用Gaussian算或者显示p-pi共轭作用    ( 1 2 ) (QC强帖+1)(12/2983) jianqin 2011-07-07 2011-07-25 22:20:53 by jianqin
[Gaussian] [已完结]高斯计算激发态并行问题 (6/1900) gujing136 2011-07-25 2011-07-25 18:15:37 by gujing136
[Gaussian] [已完结]大家给推荐一下计算金属配合物或者有机物发光的牛人 (0/253) 醒目苹果倪1707 2011-07-25 2011-07-25 17:32:51 by 醒目苹果倪1707
[Gaussian] [已完结]Gaussian内坐标优化出错 (1/561) stjdrw 2011-07-25 2011-07-25 13:42:25 by fatpig8832
[ChemOff ] [已完结]chem3d中的视图坐标与模型坐标 (0/1683) stjdrw 2011-07-25 2011-07-25 11:52:46 by stjdrw
[量化新手 ] [已完结]求助文献 (0/165) 我的未来bsm 2011-07-25 2011-07-25 09:56:25 by 我的未来bsm
[ChemOff ] 【求助】吡啶吸附在银上，银怎么与氮相连接 (2/605) dahuchang 2010-06-03 2011-07-24 22:08:04 by agent99
[Gaussian] 【求助】高斯优化结构出错 (3/992) niuwenyu86 2010-12-20 2011-07-24 19:39:38 by tianlihua田
[Gaussian] 请高手看一下这个机器配置，用高斯计算怎么样？还请提出建议 (6/2217) sdtar0502 2011-07-22 2011-07-24 17:04:30 by hairan
[Gaussian] [已完结]高斯报错信息 L602 和L9999 (1/1291) huanghl2010 2011-07-23 2011-07-24 10:09:15 by zhangmt
[量化图形 ] [已完结]什么软件画的？ (2/573) lu_lu_jin 2011-07-23 2011-07-24 09:20:23 by 鱼妃
[其他] 搞理论的太会忽悠人了    ( 1 2 ) (13/1831) coolrainbow 2011-07-18 2011-07-24 09:08:25 by gaojunfeng83
[其他] 【交流】中国量化研究的尴尬！！！    ( 1 2 ) (评阅+1) (14/2212) jiangning198511 2011-07-22 2011-07-23 20:20:11 by willcy722
[Gaussian] 用高斯跑IRC是不是不太理想？ (0/898) xuefangyu09 2011-07-23 2011-07-23 15:08:43 by xuefangyu09
[Gaussian] 【求助】怎么输入G3B3//B3LYP/6-311++G(3df,3pd) (8/2053) lb1586551 2010-09-15 2011-07-23 14:34:32 by hairan
[量化新手 ] [已完结]真空和溶剂效应能量比较 (4/469) 不喜欢豆芽 2011-07-22 2011-07-23 10:41:51 by 不喜欢豆芽
[Gaussian] [已完结]高斯dielectric (7/627) 不喜欢豆芽 2011-07-20 2011-07-23 10:35:10 by 不喜欢豆芽
[Gaussian] [已完结]gaussian 算电荷的时候能固定H的电荷为零吗？ (4/758) xiaoyingw 2011-07-22 2011-07-23 10:21:17 by zhangmt
[Gaussian] 关于激发态的几何优化及轨道组分的疑惑 (1/395) zhficcas 2011-07-22 2011-07-23 08:24:12 by abbott
[Gaussian] [已完结]哪位前辈帮忙下载一篇BCSJ的文献吧 (0/475) phoenixydp 2011-07-22 2011-07-22 22:30:03 by phoenixydp
[Molpro/ ] [已完结]各位大侠，求帮助！ (3/650) mei1988925 2011-07-22 2011-07-22 21:31:06 by 游子8921
[其他] [已完结]求高手指点 (0/212) chiweijie 2011-07-22 2011-07-22 17:10:10 by chiweijie
[量化新手 ] [已完结]求 各种CNT的gif 文件 (3/509) listarstar 2011-07-21 2011-07-22 16:56:38 by listarstar
[Gaussian] 水合小分子团簇 (2/640) yongqzhou 2011-07-15 2011-07-22 16:43:36 by sharkey.XU
[Gaussian] m062x全称？ (1/1584) 刘志凌 2011-07-22 2011-07-22 15:16:40 by zhangmt
[Gaussian] 郁闷 同样的方法 同样的高斯软件 同样的键长键角 我怎么算不对老出错 (0/610) maowenxue 2011-07-22 2011-07-22 13:06:55 by maowenxue
[Gaussian] [已完结]过渡态的寻找 (4/993) dogone 2011-07-19 2011-07-22 11:24:15 by 遥远的树
[Gaussian] 这是个什么故事，貌似有点意思～ (11/1015) sprinaiv 2011-07-21 2011-07-22 10:29:14 by sprinaiv
[Gaussian] [已完结]cubegen 的关键字ShieldingDensity 求解释 (1/291) 043114076 2011-07-21 2011-07-22 08:54:00 by 043114076
[其他] [已完结]请问高手一个简单的问题    ( 1 2 ) (11/2061) qingjiaokong 2011-06-15 2011-07-22 08:39:42 by 043114076
[NBO/AIM] [已完结]求助啊，用ADF算极化率结果出错了。 (0/321) polaris2 2011-07-21 2011-07-21 22:47:20 by polaris2
[量化图形 ] [已完结]求VMOdes_7_1.zip 的解压码 (0/419) yaoed 2011-07-21 2011-07-21 22:33:31 by yaoed
[Gaussian] [已完结]溶剂效应 (6/728) wangyudany 2011-06-27 2011-07-21 22:23:53 by bay__gulf
[Gaussian] [已完结]如何用gaussian计算分子或者离子片段的范德华体积和表面积 (0/1318) 睿娇 2011-07-21 2011-07-21 21:03:19 by 睿娇
[Gaussian] [已完结]优化    ( 1 2 ) (10/905) rock0927 2011-07-15 2011-07-21 20:47:38 by ice625
[Gaussian] [已完结]优化过程中构型变化 (0/221) wangxp-200806 2011-07-21 2011-07-21 20:42:33 by wangxp-200806
[Gaussian] [已完结]开壳层的HOMO-LUMO gap 到底是哪两个相减啊？求高手指点 (5/2464) 伟明 2011-06-24 2011-07-21 15:53:21 by 烦躁的蚂蚁
[Gaussian] [已完结]为什么我的gaussian文件计算最终都是非正常结束，而且没有gibbs自由能这一项。 (5/1101) il701 2011-07-20 2011-07-21 15:45:53 by pwzhou
[Gaussian] [已完结]高斯 运行过程中死机 如何恢复计算？ (0/560) mountwar 2011-07-21 2011-07-21 10:02:56 by mountwar
[Gaussian] [已完结]在linux上用高斯优化构型L1出错，求助解决办法 (1/909) smyh 2011-07-20 2011-07-21 09:34:24 by zhangmt
[其他] [已完结]反应焓计算 (0/1014) tuzi198711 2011-07-21 2011-07-21 08:59:29 by tuzi198711
[量化新手 ] 理论化学 之 四大谎言 (评阅+2) (5/1487) 鱼妃 2011-07-18 2011-07-20 22:13:16 by shyloloo
[Gaussian] [已完结]请教初始结构优化问题    ( 1 2 ) (10/1716) 游子8921 2011-07-18 2011-07-20 21:55:35 by 游子8921
[量化新手 ] 【求助】如何计算三原子分子的势能函数 (2/546) tomlovejy 2011-02-04 2011-07-20 19:29:44 by nwwolfchj
[Gaussian] [已完结]nbo报错 A bond orbital with an occupancy of 2.14715 electrons was found (2/1130) boylc789 2011-05-30 2011-07-20 15:06:17 by boylc789
[量化图形 ] [已完结]求助gaussview的问题 (4/698) haoziok 2011-07-20 2011-07-20 14:48:20 by 涂易
[量化图形 ] 【求助】gview5.08比3.07版本新增加了那些功能 (5/929) tangbaowei 2010-07-03 2011-07-20 11:24:53 by ZJboy
[Gaussian] [已完结]高斯计算过程中遇到的问题 (8/991) wangyudany 2011-07-20 2011-07-20 11:17:16 by 涂易
[Gaussian] [已完结]如何求分子动力学直径 (0/809) minifish 2011-07-20 2011-07-20 10:59:48 by minifish
[Gaussian] 【求助】dielectric=val 此关键词谁用过？ (1/329) chemlilyzhao 2010-08-25 2011-07-20 10:57:39 by 不喜欢豆芽
[量化新手 ] [已完结]三价铑的自旋多重度 (6/923) 我的未来bsm 2011-07-19 2011-07-20 10:53:27 by meteoric30
[Gaussian] [已完结][关贴]超极化率计算软件？ (1/540) ikea1984 2011-07-20 2011-07-20 10:31:26 by ben_ladeng
[Gaussian] [已完结]求助： chk 转化为 fchk 出错 (4/2068) chuchu6816 2011-07-18 2011-07-20 10:00:17 by hairan
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