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[热点] 闲聊 myrtle 2026-10-29 刚刚
[Gaussian] 【求助】请问怎样读取前一个文件的Checkpoint文件? (6/1777) shenailin 2011-03-29 2013-03-23 10:17:05 by sxm2012
[Gaussian] [已完结]高斯输出文件 (8/1675) LynSong 2013-03-20 2013-03-23 08:54:46 by zwbwldzjy
[Gaussian] 【讨论】高斯模拟晶体的吸收光谱 (4/1404) 若只如初见 2011-04-13 2013-03-23 08:23:59 by tsglss
[其他] 结构化学中的h/2π是不是相当于动量? (1/2448) xuemeng111 2013-03-20 2013-03-22 22:08:02 by liqx
[Gaussian] [已完结]使用B3LYP/cc-pv(T+d)z 基组的输入语法 (0/627) 雨· 2013-03-22 2013-03-22 21:41:49 by 雨·
[Gaussian] [已完结]想计算分子轨道 帮忙看看怎么过不去呢 问题出在哪呢? (0/235) bjjqmh 2013-03-22 2013-03-22 21:05:25 by bjjqmh
[Gaussian] [已完结]Gaussian 输出文件中的vibrational代表什么 (1/510) 549536348 2012-05-03 2013-03-22 19:10:40 by celine蔡
[Gaussian] [已完结]求gaussian计算超极化率的关键字集合 (1/718) xxjiang 2012-08-17 2013-03-22 19:09:10 by celine蔡
[量化新手 ] [已完结]基态能不能直接到三线态? (2/1390) yqy86 2013-03-22 2013-03-22 17:53:05 by yqy86
[Gaussian] 溶剂环境中的优化 (2/620) lgc020305 2013-03-21 2013-03-22 17:27:42 by shuangliu
[Gaussian] [已完结]从cube文件画静电势图 (5/2372) nnipp 2013-03-22 2013-03-22 16:09:48 by zhou2009
[Gaussian] [已完结]求解释负本征值跟踪法 (0/240) 119243775 2013-03-22 2013-03-22 14:46:46 by 119243775
[量化新手 ] 【求助】LUMO也可以有轨道布局分析吗? (5/1127) zhongcm 2010-11-17 2013-03-22 14:04:18 by lyjzhgyh
[Gaussian] [已完结]请问如何用Monte-Carlo 方法计算分子摩尔体积 (2/890) biaoxue 2013-03-22 2013-03-22 14:00:38 by biaoxue
[Gaussian] [已完结]关于AIP和 AEA怎样答复评审意见 (9/1219) kent1022 2013-03-19 2013-03-22 13:02:58 by kent1022
[Gaussian] [已完结]寻Gaussian高手合作! (1/373) xinahg 2013-03-21 2013-03-22 11:34:28 by kekexili_08
[Gaussian] [已完结]解释不同催化剂的催化C-H活化所需的反应温度不同 (2/911) luyating2005 2013-03-22 2013-03-22 11:26:31 by lily520
[Gaussian] [已完结]那里有免费的Gaussian计算平台提供免费的计算啊?? (6/907) 铁甲威虫 2013-03-19 2013-03-22 11:03:39 by 铁甲威虫
[Gaussian] [已完结]优化自由基问题 (4/900) 119243775 2013-03-21 2013-03-22 11:02:00 by lishijunzong
[Gaussian] 求问可以计算激发态的量化软件 (6/1752) 精神的飞行者 2013-03-21 2013-03-22 10:34:06 by 精神的飞行者
[量化新手 ] [已完结]组个电脑跑Gaussian,SSD硬盘128G够吗? (9/2290) flyingfish00 2013-03-21 2013-03-22 09:23:23 by flyingfish00
[Gaussian] [已完结]打开GV出现这一对话框 然后前线轨道和电子密度信息都看不到了 (0/456) beipiao616 2013-03-22 2013-03-22 08:58:06 by beipiao616
[Gaussian] 对TS方法找到过渡态后确定产物的疑惑 (39/6552) lstone03 2012-03-10 2013-03-22 06:12:53 by zlbabomb
[Gaussian] [已完结]用gaussview画出一些分子,若不经过优化,其他软件判断是否稳定存在    ( 1 2 ) (12/2677) 依然怜悯 2013-03-19 2013-03-21 23:49:16 by yongleli
[Gamess/ ] [已完结]GAMESS求助 (3/742) 最后的张起灵 2013-03-12 2013-03-21 23:07:20 by 最后的张起灵
[其他] [已完结]如何用mathematica软件绘制氢100的径向函数图。求小程序,跪求。来自陕师大的求助 (0/214) 未来的姿势 2013-03-21 2013-03-21 21:59:37 by 未来的姿势
[Gaussian] [已完结]如何解释氢桥键 (2/1271) liuyy2009 2013-03-21 2013-03-21 21:52:46 by liuyy2009
[Gaussian] 开壳层和闭壳层以及多重度的选择(转载) (2/3162) cjl1761 2012-02-23 2013-03-21 16:03:57 by 轩辕重出江湖
[Gaussian] [已完结]找过渡态,虚频太小,结构接下来怎么调才能找到过渡态? (7/2750) keaiweiwei 2013-01-12 2013-03-21 13:20:54 by marson
[量化新手 ] [已完结][关贴]单线态 (0/229) guanghali 2013-03-21 2013-03-21 11:09:25 by guanghali
[量化新手 ] [已完结][关贴]请问NOsymm问题 (0/509) 798879443 2013-03-21 2013-03-21 10:57:02 by 798879443
[Gaussian] [已完结]不明白怎样看数据    ( 1 2 ) (14/1791) 游牧的 2013-03-20 2013-03-21 10:13:33 by 游牧的
[Gaussian] [已完结]密立根电荷正负~ (0/1387) 盈月流娟 2013-03-21 2013-03-21 09:59:39 by 盈月流娟
[Molpro/ ] [已完结]Molpro利用FCI计算激发态的算例 (0/891) lwb0905 2013-03-21 2013-03-21 08:55:21 by lwb0905
[Gaussian] [已完结]激发态化学反应 (1/1155) yangfan0818 2013-03-20 2013-03-21 08:40:59 by yanrding
[Gaussian] [已完结]小白问题:吉布斯自由能和活化能 (6/5838) tnfcqsl 2012-03-20 2013-03-20 22:17:03 by yangzhaodi1978
[ChemOff ] [已完结][关贴]Chem3D跟gaussview画出来的初始分子与优化完了的构型相比较哪个更接近实际构型? (2/1263) 依然怜悯 2013-03-19 2013-03-20 21:04:07 by 依然怜悯
[Gamess/ ] gamess 的输出文件 (10/2506) sujialing 2013-03-18 2013-03-20 20:00:00 by fmying
[Gaussian] 【求助】问个激发态的问题 (4/1368) coolrainbow 2010-06-25 2013-03-20 19:44:11 by ching108
[Gaussian] 【求助】如何精确计算重原子系统    ( 1 2 ) (14/1949) exabyss916 2010-04-28 2013-03-20 19:00:03 by ching108
[Gaussian] [已完结]求解决 gaussian09过渡态优化出现l103错误, (2/871) 767550995 2013-03-20 2013-03-20 17:08:11 by 767550995
[Gaussian] [已完结]有关文章中6-31+G*基组的引用 (6/1448) luojin7653 2013-03-19 2013-03-20 16:50:21 by 追风de老头子
[Gaussian] [已完结]弱相互作用具体指哪些呢? (7/2011) taylorwang 2013-03-14 2013-03-20 15:37:08 by gmy1990
[Gaussian] [已完结]想用gaussian计算乙烯胺与丁二烯的反应速率常数,求达人指点步骤! (1/481) luckyyjjun 2012-01-06 2013-03-20 14:01:01 by marson
[Gaussian] [已完结]不同温度下的反应速率常数的测定 (3/1588) 119243775 2012-04-24 2013-03-20 13:57:55 by marson
[Gaussian] BD计算方法 (3/689) kent1022 2013-01-24 2013-03-20 12:31:42 by kent1022
[Gaussian] [已完结]求解:DFT计算对称分子得到HOMO/LUMO电子云分布不对称? (4/3024) babylons 2013-03-19 2013-03-20 11:06:57 by 312080310
[量化新手 ] [已完结][关贴]两分子反应始态,单独算的能量小于complex的能量,求前辈解释 (0/274) lxhlxh052c 2013-03-20 2013-03-20 11:01:25 by lxhlxh052c
[Gaussian] [已完结]TDDFT 激发态 计算吸收荧光谱 (2/468) DHY19860208 2013-03-19 2013-03-20 10:04:57 by DHY19860208
[Gaussian] 关于高斯版权问题吧 (5/2821) 111222000 2013-03-16 2013-03-20 09:59:26 by klaus1987
[Gaussian] [已完结][关贴]TDDFT计算的问题 (2/928) 312080310 2013-03-18 2013-03-20 09:22:09 by 312080310
[Gaussian] [已完结]TDDFT L914 (4/843) 312080310 2013-03-19 2013-03-20 09:17:19 by 312080310
[Gamess/ ] [已完结]新人上手gamess,求帮助 (0/639) jiephoebe 2013-03-20 2013-03-20 08:46:11 by jiephoebe
[Gaussian] [已完结]IRC (1/369) cj陈娇 2013-03-19 2013-03-20 00:54:11 by yongleli
[其他] 招聘分子光谱理论计算方面的博后、助研 (1/551) HongzhenLin 2013-03-19 2013-03-19 21:29:46 by yanrding
[Gaussian] [已完结]guassian计算过程中,no 0 atoms found in this molecule是什么意思? (4/1415) 求知燕子 2013-03-16 2013-03-19 20:44:47 by stalart
[Gamess/ ] [已完结]新手求助 (1/448) 素年锦时111 2012-12-08 2013-03-19 18:30:45 by fmying
[Gamess/ ] [已完结]Morokuma energy decomposition和LMOEDA的区别 (1/973) gouyi 2012-11-10 2013-03-19 18:25:39 by fmying
[Gaussian] [已完结]如果计算过程重复在算,是哪里出问题了呢? (1/358) 求知燕子 2013-03-19 2013-03-19 16:54:16 by nyzhaoyin
[Gaussian] 关于高斯计算分子表面积等参数的问题    ( 1 2 ) (10/2560) 111222000 2013-03-18 2013-03-19 16:35:32 by 111222000
[Gaussian] [已完结]请问一下高斯优化后的结构如何再用chem3d去看,因为想标注原子序数和元素符号 (8/2161) biaoxue 2013-03-14 2013-03-19 13:54:19 by biaoxue
[量化新手 ] [已完结]求助下列量子化学的基础理论入门教程PDF???急切.... (1/2412) iamlongwei 2013-01-15 2013-03-19 12:01:31 by qq364085265
[Gaussian] [已完结]怎样看到化学键的Mulliken布局数? (0/1458) colinmacrean 2013-03-19 2013-03-19 10:38:39 by colinmacrean
[Gaussian] 【求助】关于TDDFT计算激发态的问题 (7/2435) 飘逸313 2010-05-20 2013-03-19 08:36:36 by 312080310
[Gaussian] [已完结]gaussian断电后的相关问题 (0/505) sjc947440689 2013-03-18 2013-03-18 23:15:20 by sjc947440689
[量化图形 ] [已完结]求坐标和键长的关系 (6/1913) skysky112211 2013-03-17 2013-03-18 22:26:59 by fmying
[ADF/Dal ] [已完结]态密度图中怎样确定费米能级 (0/3532) mmmy007 2013-03-18 2013-03-18 20:59:55 by mmmy007
[Gaussian] [已完结]求助大虾:优化镨的多元氢化物出现一个虚频不知道怎么解决? (2/448) chongsleep 2013-03-18 2013-03-18 20:51:45 by chongsleep
[Gaussian] [已完结][关贴]急急急。。。。一个配合物的两个异构体,高斯计算虚频都为0 。哪个是minima? (4/1140) lgc020305 2013-03-16 2013-03-18 20:08:18 by oyljw
[Gaussian] [已完结]请问有谁计算过硝基苯的标准摩尔生成焓?? (0/399) biaoxue 2013-03-18 2013-03-18 18:48:35 by biaoxue
[Gaussian] [已完结][关贴]分子轨道本征值 (2/460) celine蔡 2013-03-16 2013-03-18 18:42:21 by celine蔡
[Gaussian] [已完结]请问版上有帮忙计算分子构型的么? (2/312) gzshen 2013-03-15 2013-03-18 14:32:50 by gzshen
[量化图形 ] [已完结]Diamond 3.0 (4/1301) beipiao616 2012-09-27 2013-03-18 11:03:15 by beipiao616
[Gaussian] [已完结]? (0/210) 求知燕子 2013-03-18 2013-03-18 10:01:39 by 求知燕子
[Gaussian] [已完结]偶极矩方向 (2/1767) 李晓绒 2013-03-17 2013-03-18 09:00:55 by 李晓绒
[Gaussian] [已完结]审稿人问题:如何判断所使用的方法和基组是合理的。 (5/839) zhaoyxcas 2013-03-15 2013-03-18 08:46:51 by jiameiye
[量化新手 ] [已完结]为什么计算的gibbs能变比焓变大? (0/364) kanminbad 2013-03-17 2013-03-17 21:21:05 by kanminbad
[Gaussian] [已完结]Gaussian输出文件能否给出电子的轨道排布? (0/257) Miracle922 2013-03-17 2013-03-17 19:44:30 by Miracle922
[量化新手 ] [已完结]计算化学 (2/634) 飘飘哥 2013-02-27 2013-03-17 18:19:33 by 飘飘哥
[Gaussian] [已完结][关贴]关于静电势的问题? (1/564) 铁甲威虫 2013-03-10 2013-03-17 11:17:18 by zhou2009
[Gaussian] 生成大分子的笛卡尔坐标? (3/620) 黄金比例 2013-03-15 2013-03-17 00:32:44 by zhangmt
[量化新手 ] [已完结]请问怎样才可以快速的讲距离矩阵转变为z矩阵坐标或者直角坐标体系? (9/2944) kanminbad 2013-03-13 2013-03-16 21:53:32 by beefly
[Turbomo ] 如何使用turbomole (2/1047) fantastic 2012-10-04 2013-03-16 21:21:23 by lenienter
[Gaussian] [已完结]闭壳层体系单点能扫描出现的问题 (3/1207) kent1022 2013-03-11 2013-03-16 20:45:48 by kent1022
[Gaussian] [已完结][关贴]关于chemrate操作的问题 (0/777) yaoqian0503 2013-03-16 2013-03-16 16:20:34 by yaoqian0503
[Gaussian] [已完结]BSSE校正错在那里了?求高手指点呀,我是算H3BNH3与HNO的 (2/519) 西南66 2013-03-15 2013-03-16 14:50:18 by 西南66
[Gaussian] [已完结]请教一下,计算水做溶剂时的溶剂效应,用什么模型比较好? (5/1457) liweiyi123456 2013-03-15 2013-03-16 12:37:39 by 小蜗牛8728
[Gaussian] [已完结][关贴]从分子轨道图可以分析导电性能吗??    ( 1 2 ) (10/1363) damihu2011 2013-03-13 2013-03-16 10:06:57 by damihu2011
[Gaussian] 提取静态一阶超计划率计算锐利散射的小程序(修订) (3/592) 思雨G十年 2013-03-13 2013-03-15 22:41:38 by shenhai1315
[Gaussian] [已完结]想求生成热,文献中HT是什么呢? (3/621) biaoxue 2013-03-06 2013-03-15 21:56:53 by 119243775
[Gaussian] [已完结][关贴]求助直接由中间体到产物的转化而过渡态不存在的文献 (3/432) zhaoyxcas 2012-10-09 2013-03-15 18:14:55 by zhaoyxcas
[其他] [已完结]是波粒二相性还是波粒二象性?理由? (1/571) yxh04 2013-03-15 2013-03-15 16:21:22 by kekexili_08
[Gaussian] [已完结]G09W运算中断,如何接着算? (3/1653) wuyujunma 2013-03-14 2013-03-15 12:46:48 by 依然怜悯
[HyperCh ] [已完结]"0: Deviation too large for solvent ..." in free energy calculation (0/783) wangcui2011 2013-03-15 2013-03-15 10:50:22 by wangcui2011
[Gaussian] [已完结][关贴]TD-DFT结果不是很理解,请帮忙看下 (0/415) zhangji3013 2013-03-15 2013-03-15 10:15:16 by zhangji3013
[其他] 用swizard 怎么增加峰宽? (6/1606) shuangliu 2012-12-17 2013-03-15 09:06:31 by shuangliu
[Gaussian] [已完结]求助:用高斯计算,总是出现2070错误代码,请大侠们帮帮忙 (5/3176) piu031111 2013-03-13 2013-03-15 08:55:47 by piu031111
[Molpro/ ] [已完结]审稿人提出我的激发态计算要避免交叉态,是什么意思? (7/1386) stucgh 2013-03-12 2013-03-15 08:51:58 by stucgh
[其他] 2013年厦门大学量化专业调剂信息 (1/555) fmying 2013-03-14 2013-03-15 08:48:42 by supi
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