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[热点] 2026博士申请求助 压电压电 2026-05-10 刚刚
[Gaussian] 求助溶剂效应的实验值 (0/221) liuhuisfp 2011-08-15 2011-08-15 20:21:54 by liuhuisfp
[Gaussian] 八配位立方体构型画法 (0/1238) zhufayan 2011-08-15 2011-08-15 11:38:42 by zhufayan
[Gaussian] gaussian频率归属 (2/399) zhufayan 2011-07-24 2011-08-15 08:51:40 by zhufayan
[其他] 有没有理论化学同仁投过非物化类的杂志 (4/660) tiechong 2011-08-11 2011-08-13 15:40:07 by gmy1990
[量化图形 ] 新手请教 (0/232) beipiao616 2011-08-09 2011-08-13 09:52:13 by beipiao616
[其他] 6core 的机器适合并行计算吗？ (3/1081) abdoman 2011-08-12 2011-08-12 18:14:24 by stevenkkk
[其他] Prof. Dr. Feiwu Chen的搞笑对话 (3/963) 鱼妃 2011-07-30 2011-08-12 18:11:36 by 杨寻
[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？ (0/414) onetenor 2011-08-11 2011-08-11 14:01:47 by onetenor
[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 (8/2022) w0h0b6 2010-10-15 2011-08-11 10:28:31 by oyljw
[Gaussian] 【求助】Gaussian IR计算的默认温度 (5/1192) guohui_Hao 2011-03-06 2011-08-07 09:45:39 by linzhongaiguo
[其他] 氮气分子为什么横截面积小于理论的0.162nm (1/983) kingswordscu 2011-08-05 2011-08-05 23:13:30 by kingswordscu
[Gaussian] 用g03的TDDFT/6-31G* 算出来的第一激发态的激发能为负值 (4/1027) pashanhu105 2011-08-02 2011-08-04 16:45:51 by zhou2009
[Gaussian] 【求助】输出文件挂在402，请高手指点 (5/784) kathy2008 2010-11-13 2011-08-02 13:47:27 by 天下枫叶
[HyperCh ] 请教hyperchem 的操作 (1/681) lbg1115 2011-08-01 2011-08-01 23:50:28 by ben_ladeng
[Gaussian] 【求助】求一个32位的linux版的gaussian03安装程序 (2/687) 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 (6/1952) wqg1806 2011-07-18 2011-08-01 11:01:28 by slz0811
[量化新手 ] 【求助】一个结构优化的问题 (评阅+5) (11/2183) 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 ) (15/1788) 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. (6/1194) panwenxiao 2010-11-13 2011-07-31 22:50:51 by 天下枫叶
[Gaussian] 【求助】C70和C84分子结构 (5/1358) zhanghongsen 2011-03-27 2011-07-31 14:03:54 by zhanghongsen
[其他] 由实验表征方法想到的    ( 1 2 ) (16/2288) 043114076 2011-07-21 2011-07-30 21:05:47 by 043114076
[Gaussian] 实验室去年买的g03软件，能免费升级到g09吗？ (10/1375) xcyqyz5233 2011-07-26 2011-07-30 13:26:57 by 小红豆
[Linux应 ] MATERIAL STUDIO & GAUSSIAN03W (2/1218) XYLF 2011-07-12 2011-07-27 09:42:55 by meteoric30
[Gaussian] 【求助】化学反应的能垒问题 (6/2006) 569480531 2010-10-12 2011-07-26 22:34:09 by agent99
[Gaussian] [关贴]Gaussian模拟 (0/251) 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！ (2/391) 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 (2/574) smartly 2011-01-12 2011-07-26 16:14:34 by 20928140
[Gaussian] 【求助】gaussian的BOMD有人用过吗？ (2/839) ikea1984 2011-01-19 2011-07-26 15:52:05 by zhou2009
[其他] 老外也不靠谱啊 (评阅+2) (6/1696) coolrainbow 2011-07-23 2011-07-25 22:43:06 by ylberyl
[ChemOff ] 【求助】吡啶吸附在银上，银怎么与氮相连接 (2/650) dahuchang 2010-06-03 2011-07-24 22:08:04 by agent99
[Gaussian] 【求助】高斯优化结构出错 (3/1061) 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 (6/2378) sdtar0502 2011-07-22 2011-07-24 17:04:30 by hairan
[其他] 搞理论的太会忽悠人了    ( 1 2 ) (13/1943) 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) (14/2335) 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？ (0/935) 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) (8/2176) lb1586551 2010-09-15 2011-07-23 14:34:32 by hairan
[Gaussian] 关于激发态的几何优化及轨道组分的疑惑 (1/420) zhficcas 2011-07-22 2011-07-23 08:24:12 by abbott
[Gaussian] 水合小分子团簇 (2/699) yongqzhou 2011-07-15 2011-07-22 16:43:36 by sharkey.XU
[Gaussian] m062x全称？ (1/1618) 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 (0/652) maowenxue 2011-07-22 2011-07-22 13:06:55 by maowenxue
[Gaussian] 这是个什么故事，貌似有点意思～ (11/1213) sprinaiv 2011-07-21 2011-07-22 10:29:14 by sprinaiv
[量化新手 ] 理论化学 之 四大谎言 (评阅+2) (5/1580) 鱼妃 2011-07-18 2011-07-20 22:13:16 by shyloloo
[量化新手 ] 【求助】如何计算三原子分子的势能函数 (2/614) tomlovejy 2011-02-04 2011-07-20 19:29:44 by nwwolfchj
[量化图形 ] 【求助】gview5.08比3.07版本新增加了那些功能 (5/993) tangbaowei 2010-07-03 2011-07-20 11:24:53 by ZJboy
[Gaussian] 【求助】dielectric=val 此关键词谁用过？ (1/360) chemlilyzhao 2010-08-25 2011-07-20 10:57:39 by 不喜欢豆芽
[Gaussian] gaussian (1/318) zhufayan 2011-07-19 2011-07-19 17:08:46 by yongma2008
[Gaussian] gaussian提交文件 (2/294) zhufayan 2011-07-18 2011-07-18 21:34:27 by eshaozhang
[Gaussian] gaussian提交文件 (1/284) zhufayan 2011-07-18 2011-07-18 09:16:27 by bingdieduwu
[个人文集] 【小卒个人文集】传说中的DFT-D3的理论框架    ( 1 2 ) (评阅+5) (QC强帖+1)(12/2706) 鱼妃 2011-06-27 2011-07-16 23:24:17 by chuanan027
[Gaussian] gaussiangaussian中如何设置BBSE校正 (3/1901) zhufayan 2011-07-14 2011-07-15 16:10:44 by wuy069
[Gaussian] 【求助】优化：怎样找到一个两个分子之间的相对位置 (26/3254) daiyulan85 2011-03-26 2011-07-15 12:03:17 by 天下枫叶
[其他] 请问在哪可以找到有关暑期培训的信息 (4/1356) MVP41 2011-07-14 2011-07-15 09:34:28 by MVP41
[Gaussian] 关于过渡态与过渡结构 (3/1542) xiaozufeng 2011-07-14 2011-07-14 20:53:18 by zhangmt
[Gaussian] 【求助】怎么强行将4个原子固定在一个面上？ (6/1233) 3867826 2011-01-23 2011-07-14 20:37:03 by zhangmt
[ADF/Dal ] 【求助】ADFView读.t21文件 (2/934) nanasj 2010-12-28 2011-07-14 17:13:13 by lipeng87
[ADF/Dal ] 【求助】adfjobs运行 (金币≥100)(2/54) qchemq 2011-04-04 2011-07-14 16:38:01 by lipeng87
[ADF/Dal ] 【求助】ADF能级的画法 (1/526) bluejh 2011-04-01 2011-07-14 16:35:12 by lipeng87
[Turbomo ] 【求助】orca的安装文件如何得到，我注册了，貌似一直没有回音？ (3/1575) zyj8119 2011-01-10 2011-07-13 08:27:55 by boylc789
[其他] [专家] 列宁同志表示鸭梨很大 (1/352) beefly 2011-07-12 2011-07-13 00:23:28 by zhangmt
[Gaussian] 求优化 (金币≥5)(0/24) 717414324 2011-07-11 2011-07-11 19:49:14 by 717414324
[ChemOff ] 关于用chemoffice画分子立体图的几个问题。 (金币≥500)(9/93) wenxianliu 2011-07-08 2011-07-11 09:21:28 by zhou2009
[Gaussian] 【求助】高斯03出错 (9/2118) 陈艳cy 2010-10-24 2011-07-11 00:37:29 by xxuusq
[Gaussian] 【求助】windows版molden (4/863) sunlong650 2010-12-07 2011-07-08 10:36:41 by 何清
[Gaussian] 基组使用求教 (6/940) 172304 2011-07-04 2011-07-07 21:43:39 by 172304
[Gaussian] 【求助】怎样用Gaussian计算分子直径？？ (3/2279) 314202528 2010-05-11 2011-07-07 14:24:06 by zhenwenjuan
[其他] 对于QC来说，ChemPhys和PhysChem到底有什么区别？ (0/434) 烦躁的蚂蚁 2011-07-06 2011-07-06 12:56:18 by 烦躁的蚂蚁
[ADF/Dal ] Dalton的安装流程是怎样的 (1/638) vallen 2011-06-11 2011-07-04 18:09:40 by wuy069
[其他] 关于conjugaation effect (3/583) liuhuisfp 2011-07-01 2011-07-02 22:39:01 by ZDBWHZ
[HyperCh ] 【求助】NWCHEM6.0 运行问题！！！ (2/663) tengh 2011-04-12 2011-07-02 10:59:34 by quantum999
[Gaussian] 溶剂化效应A、B、C (5/894) vividelife 2011-06-18 2011-07-02 10:05:43 by zhangmt
[Gaussian] gaussian 03Revison-E01版在Window 下不能并行计算啊! (9/1953) zhficcas 2011-06-17 2011-07-02 09:19:02 by zhangmt
[量化新手 ] 关于TDDFT的激发和去激发的理解 (5/1279) andyO5O6 2011-05-12 2011-07-02 00:13:06 by tiechong
[Gaussian] 关于用G3方法计算的焓变 (0/792) liuhuisfp 2011-07-01 2011-07-01 22:50:54 by liuhuisfp
[其他] 大家可不可以不要用纳米盘来传东西了    ( 1 2 3 4 5 6 .. 7 ) (62/4264) bingdieduwu 2011-06-29 2011-07-01 21:14:04 by 秋后蚂蚱
[Gaussian] g09的IRC有个recorrect step 选项，干嘛用的呢？ (0/527) zhengpc3505 2011-07-01 2011-07-01 20:28:55 by zhengpc3505
[Gaussian] 清华的计算量子化学讲义 (0/275) baoyuan6969 2011-07-01 2011-07-01 20:07:05 by baoyuan6969
[Gaussian] 什么问题啊 (3/331) 天下枫叶 2011-05-24 2011-07-01 16:54:52 by huagai
[Gaussian] 激发态优化 (5/1118) 小鱼-加油 2011-05-31 2011-07-01 16:53:44 by huagai
[Gaussian] CBS-QB3计算 (1/1318) 左边8399 2011-06-15 2011-07-01 16:51:17 by huagai
[Gaussian] G09中如何使用XYG3泛函？ (10/1726) mscic 2011-06-28 2011-07-01 16:47:02 by huagai
[Gaussian] 本人新手，高斯安装在linux的server版本上还是client版本上。谢谢。 (4/1016) yyyyyyng 2011-06-30 2011-07-01 16:46:29 by huagai
[Gaussian] 高斯03 (4/444) nan1026feng 2011-07-01 2011-07-01 16:45:11 by huagai
[其他] soso (2/570) liangshash 2011-06-30 2011-07-01 07:20:26 by 烦躁的蚂蚁
[其他] 降吧降吧都是4以下了    ( 1 2 ) (10/1494) sculhf 2011-06-29 2011-06-29 16:41:09 by 鱼妃
2010物化杂志因子呼呼下跌啊~ (7/694) csfn 2011-06-29 2011-06-29 09:40:51 by nanopony
[Gaussian] 请教一个问题 (1/247) andy_d 2011-06-28 2011-06-28 09:36:20 by lihb734
[量化新手 ] 【求助】动力学polyrate 输入文件问题 (2/689) dreamyeye 2011-02-22 2011-06-28 09:13:57 by newtonnapo
[ChemOff ] 镁原子 (0/450) lplunanjing 2011-06-28 2011-06-28 08:37:16 by lplunanjing
[其他] 关于理论化学的交流----复杂的公式 (评阅+5) (5/1905) yyqiao 2011-06-25 2011-06-27 17:27:51 by yongleli
[Gaussian] 简单的高斯输出文件处理脚本 (金币≥77)(8/140) Civolf 2011-06-22 2011-06-27 15:44:17 by mjjwhs
[Gaussian] 算来算去都跟文献的不一致，何故？    ( 1 2 ) (16/1309) polyhedral 2011-06-16 2011-06-27 08:41:10 by polyhedral
[Gaussian] [关贴]使用counterpoise命令，出现警告 (7/1685) 小白如水 2011-05-10 2011-06-26 12:39:01 by 小白如水
[Gaussian] Gview 能有用在ipad2上的版本吗？ (6/946) zhengpc3505 2011-06-25 2011-06-25 22:05:31 by zhengpc3505
[Gaussian] 为什么使用HF方法计算化学位移,而不是DFT (2/597) 043114076 2011-06-23 2011-06-24 09:56:21 by yongleli
[Gaussian] 【求助】高斯频率计算 (金币≥200)(12/145) 静水四叶草 2011-03-16 2011-06-24 01:13:56 by zpppanda111
[Gaussian] CP校正和势能面扫描 (2/508) liuyusuc 2011-06-21 2011-06-23 10:23:36 by flowers123
[Gaussian] 【求助】怎样扫势能面啊！    ( 1 2 ) (14/2281) haibo66878779 2010-05-17 2011-06-22 19:50:51 by 天下枫叶
[Gaussian] 高斯 红外光谱归属问题 (2/964) liuyusuc 2011-06-13 2011-06-22 16:39:14 by liuyusuc
[量化新手 ] 苯基和苯甲基的吸电子能力的比较。 (4/4182) 学员xHv0ye 2011-06-21 2011-06-22 16:18:36 by 奔鲨
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