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[热点] 有70后还继续奋斗在职场上的吗? legendcd7688 2026-02-05 刚刚
[Gaussian] [已完结]关于二级微扰稳定化能的问题 (4/1010) lishiyi0626 2015-01-21 2015-01-27 23:02:37 by wbf3ng
[Gaussian] [已完结][关贴]怎么使用高斯计算C-H键的解离能时与实验值差了几十KJ/mol (1/1032) dong5391 2015-01-27 2015-01-27 23:01:42 by wbf3ng
[Gaussian] [已完结]有关CAM-DFT方法 (3/615) 清风凌云007 2015-01-27 2015-01-27 22:27:44 by 小范范1989
[Gaussian] [已完结]反应的可能性和反应速率问题 (5/1973) nnipp 2011-09-04 2015-01-27 20:38:40 by 对马拉二胡
[Gaussian] [已完结]高斯不收敛L502的解决 (6/7081) 唐玉婷22 2015-01-23 2015-01-27 14:33:17 by jianghuaiyu
[其他] [已完结]求coreldraw X6 64位 激活代码 (1/819) chuchu6816 2014-04-28 2015-01-27 13:16:29 by 冷面猎手
[其他] [已完结][关贴]Cs2CO3作催化剂的反应机理 (1/694) 379555900 2015-01-26 2015-01-27 10:09:07 by 379555900
[Gaussian] [已完结][关贴]GAUSSIAN平台搭建预算 (1/646) a94259425 2015-01-24 2015-01-27 08:14:11 by qchem
[Gaussian] [已完结]计算出错啊——怀疑是系统问题,不知道有谁遇到过这种情况没有    ( 1 2 ) (10/1220) 大哏林 2015-01-24 2015-01-27 08:06:24 by qchem
[Gaussian] [已完结]输入文件提交不了是什么原因 (2/358) 156128305 2015-01-26 2015-01-27 08:03:19 by qchem
[Multiwfn] [已完结]Multiwfn和Gamess计算interaction energy相仿,但gamess中色散项怎么解释? (0/773) brothers 2015-01-26 2015-01-26 16:07:21 by brothers
[其他] [已完结]FLUENT后处理问题求助!!! (0/229) zhuhy1116 2015-01-26 2015-01-26 16:04:46 by zhuhy1116
[其他] [已完结]一个物种的两种稳定构象的提氢反应的速率常数怎么计算?求高手指点,具体情况如下。 (0/405) baffy123 2015-01-26 2015-01-26 12:12:43 by baffy123
[量化图形 ] [已完结]求molekel 最新版本 windows版 (1/800) kairui 2014-12-03 2015-01-25 21:38:09 by 绛珠仙草娇娇
[Gaussian] [已完结][关贴]遇到收敛问题,有什么好办法? (6/1199) gongxd325 2015-01-20 2015-01-25 20:53:53 by gongxd325
[Gaussian] [已完结]高斯电场方向 (1/866) zml2009 2011-05-18 2015-01-25 18:44:39 by heroqqws
[量化图形 ] [已完结]求molekel 5.4 的Windows XP 32 bit (1/673) qbaiyi 2013-04-28 2015-01-25 18:38:58 by 绛珠仙草娇娇
[量化新手 ] [已完结]如何确定一个待计算体系的icharge和multipolicy? (1/301) lennylv 2011-09-27 2015-01-25 03:58:45 by qdykswang
[Gaussian] [已完结]采用PBE方法计算 如何输入? (4/2421) daniell251 2012-09-04 2015-01-24 08:16:39 by 小范范1989
[Gaussian] [已完结]消虚频 (5/623) qu279818322 2015-01-22 2015-01-24 01:51:18 by brothers
[Gamess/ ] [已完结][关贴]Gamess 赝势只能用于spdfg轨道? ———— cc-pvtz-pp基组报错 (1/925) brothers 2015-01-20 2015-01-24 01:20:39 by brothers
[个人文集] [已完结]求外文书 Modern Electronic Structure Theory Part1 和Part 2 (0/306) 炭基纳米 2015-01-23 2015-01-23 11:05:40 by 炭基纳米
[其他] [已完结]请问0.1mmol/l的醋酸怎么配? (0/1262) jingmi 2015-01-23 2015-01-23 09:57:41 by jingmi
[Gaussian] [已完结]高斯计算无法收敛? (6/1462) 千羽千化 2015-01-21 2015-01-23 09:02:10 by 枪下游魂
[Gaussian] [已完结][关贴]计算三元环中心的NICS如何设定虚原子坐标 (0/830) liwenliang 2015-01-23 2015-01-23 08:50:12 by liwenliang
[其他] [已完结]关于转动拉曼光谱的一个练习题的求解!谢谢分子光谱大神 (0/766) 312208167 2015-01-22 2015-01-22 23:38:06 by 312208167
[其他] [已完结]关于电子光谱的一个习题 (0/180) 天堂男爵 2015-01-22 2015-01-22 22:04:04 by 天堂男爵
[其他] [已完结]请教有关阴离子与水相互作用力的大小 (2/315) yzu120 2015-01-22 2015-01-22 19:28:19 by yzu120
[Gaussian] [已完结][关贴]Boltzmann-averaged Uv-vis spectrum (0/360) guanghali 2015-01-22 2015-01-22 11:33:11 by guanghali
[Gaussian] [已完结]如何将晶体数据导入gview,只显示一个分子结构,而不是晶胞图。 (7/2253) 丁小凡 2015-01-20 2015-01-22 10:02:10 by 丁小凡
[量化新手 ] [已完结]用量子化学方法分析水-乙醇胺分子间的相互作用 (0/239) 794294173 2015-01-22 2015-01-22 08:37:30 by 794294173
[Gaussian] [已完结]金属形式氧化态与NBO电荷的关系 (0/440) huilovezhe 2015-01-21 2015-01-21 23:08:09 by huilovezhe
[Gaussian] [已完结]关于使用geom=allcheck出的问题 (7/5395) skysky112211 2013-03-26 2015-01-21 13:29:59 by plxu
[Gaussian] [已完结]是否可以用diamond创建一个结构的CIF文件?需要导入到gview中 (0/490) 丁小凡 2015-01-21 2015-01-21 10:49:54 by 丁小凡
[Gaussian] [已完结]过渡态收敛不了,高斯菜鸟求指教。。。。不胜感激 (3/1065) monica璐 2015-01-07 2015-01-21 09:27:55 by yangxing0827
[Gaussian] [已完结]关于画分子轨道HOMO以及LOMO的画法    ( 1 2 ) (14/4076) 游牧的 2013-03-22 2015-01-21 08:02:02 by nana5281
[Gaussian] [已完结]想写篇会议论文,请问2015年都有哪些关于量子化学和计算模拟的会议? (1/295) luckyyjjun 2014-11-13 2015-01-21 07:19:54 by vallen
[Gamess/ ] [已完结][关贴](已找到原因 竟然是windows版gamess的问题......) $LMOEDA--DFT分解能量的? (0/529) brothers 2015-01-20 2015-01-20 22:43:59 by brothers
[Multiwfn] [已完结][关贴](已解决)Multiwfn的能量分解与Gamess的LMOEDA (0/1781) brothers 2015-01-20 2015-01-20 22:31:42 by brothers
[Gaussian] [已完结]为什么光谱图右键保存的数据和results里面vibrations里看到的不一样 (6/1250) cczjkd 2015-01-11 2015-01-20 19:55:21 by cczjkd
[Gaussian] [已完结]Exploring Chemistry with Electronic Structure Methos Second Edition中的练习 (0/224) 阿克飞顿 2015-01-20 2015-01-20 17:17:51 by 阿克飞顿
[Gaussian] [已完结]关于开壳层计算NBO键级的分析 (3/1521) lishiyi0626 2015-01-16 2015-01-20 14:32:15 by dreamyeye
[Gaussian] [已完结]Gaussian 计算正常结束,可是,Gaussview打开log/out文件出错 (2/1788) xieruobing 2015-01-20 2015-01-20 09:46:38 by chiweijie
[Gaussian] [已完结]用TDDFT算激发态前线分子轨道问题 (9/2115) 曹贝Caobei 2015-01-15 2015-01-20 07:57:30 by 计算化学新人
[Gaussian] [已完结]关于TDDFT计算输出结果的问题 (9/2313) lutx0405 2014-08-15 2015-01-20 05:30:00 by lutx0405
[Gaussian] [已完结]NF5建模 (4/472) 干掉小白兔 2015-01-18 2015-01-19 20:14:06 by wbf3ng
[Gaussian] [已完结]能垒计算及反应温度预测 (0/1017) guangming_chen 2015-01-19 2015-01-19 16:55:05 by guangming_chen
[其他] [已完结]求问: NBO AIM分别是用于干啥事儿的,以及如何干的 (1/553) 空白街 2015-01-16 2015-01-19 12:30:24 by wanguangli
[Gaussian] [已完结]苯炔类计算构型问题 (0/220) monica璐 2015-01-19 2015-01-19 11:16:53 by monica璐
[Gaussian] [已完结]高斯计算找过渡态想要固定住部分原子的问题 求助 (4/1907) 欢欢照照 2015-01-16 2015-01-19 09:46:47 by 欢欢照照
[Gaussian] [已完结]高斯里面怎么看振动模式,比如: a, a' a'' 这种 (3/2417) cczjkd 2015-01-18 2015-01-19 09:37:08 by 枪下游魂
[Gaussian] [已完结]采用gaussian view怎么建A16(OH)18(H2O)6结构的计算模型 (0/189) flora515 2015-01-18 2015-01-18 22:34:43 by flora515
[其他] [已完结]求助GaussSum使用手册 (0/469) 782582076 2015-01-18 2015-01-18 21:41:50 by 782582076
[Gaussian] [已完结]用TS找过渡态时总是出现l301错误,望大神指点 (1/494) Jessica0506 2015-01-17 2015-01-18 08:25:43 by 枪下游魂
[NBO/AIM] [已完结]NBO6.0    ( 1 2 ) (10/3436) yan505256466 2015-01-16 2015-01-18 08:17:17 by yan505256466
[Gaussian] [已完结]用gaussian计算拉夫米定的原子电荷,为什么与文献差距这么大 (0/214) njau水巷 2015-01-17 2015-01-17 23:12:48 by njau水巷
[Gaussian] [已完结][关贴]求高斯说明书第8.5版 (8/1287) anmin0127 2014-07-04 2015-01-17 19:33:16 by anmin0127
[其他] [已完结]求科顿的群论在化学中的应用 一定要英文版 (0/439) shenduzhe 2015-01-17 2015-01-17 14:00:41 by shenduzhe
[Gaussian] [已完结][关贴]运用高斯软件能否做到比较物质的氧化性强弱? (4/924) ts63 2015-01-16 2015-01-17 13:49:25 by ts63
[Gaussian] [已完结]Integral(acc2e=11)命令什么情况下使用 (6/1402) xyz.1216 2014-12-06 2015-01-17 10:04:48 by hairan
[其他] [已完结]DFT/CC这种理论在计算时具体是如何操作的? (2/600) 382124153 2014-09-25 2015-01-17 08:57:34 by zhou2009
[Gaussian] [已完结]高斯运行出现问题,请各位帮看下 (6/1434) hankun88 2015-01-15 2015-01-17 08:56:40 by 高斯技术支持
[Gaussian] [已完结]计算过渡态总是出现l101错误 (6/1673) Jessica0506 2015-01-15 2015-01-17 08:53:53 by 高斯技术支持
[Gaussian] [已完结]偶极矩 (3/752) 156128305 2015-01-16 2015-01-17 08:41:25 by 高斯技术支持
[量化新手 ] [已完结]伟大的虫友们 这句话怎么翻译? (2/334) 干掉小白兔 2015-01-13 2015-01-16 11:05:13 by 干掉小白兔
[Gaussian] [已完结]有关TDDFT的总结或说明书 (3/1115) 曹贝Caobei 2015-01-15 2015-01-16 09:33:36 by 枪下游魂
[Gaussian] [已完结]偶极矩 (0/272) liu88 2015-01-15 2015-01-15 21:20:20 by liu88
[已完结]Vasp加电场单位求助 (1/848) 1521641liu 2015-01-15 2015-01-15 11:17:52 by wuli8
[Gaussian] [已完结]高斯ONIOM计算能量错误 (0/713) 兰花草翠翠 2015-01-14 2015-01-14 20:01:45 by 兰花草翠翠
[Gaussian] [已完结]求翻译 在线等 (2/401) 干掉小白兔 2015-01-13 2015-01-14 09:04:56 by 干掉小白兔
[Gaussian] [已完结]什么时候需要优化第二或第三激发态 (7/1485) lzhhz 2014-12-04 2015-01-14 08:39:16 by lzhhz
[Gaussian] [已完结]激发态优化结果中的振子强度为0,实验值是最大 (6/2018) baiyihui 2014-06-04 2015-01-14 06:56:21 by zhangyujin
[Gaussian] [已完结]计算荧光一定是优化第一激发态吗 (0/637) zhangyujin 2015-01-14 2015-01-14 00:08:56 by zhangyujin
[其他] [已完结][关贴]量子化学考试,求速度发答案 (0/251) james264 2015-01-13 2015-01-13 19:47:43 by james264
[Gaussian] [已完结]如何从NBO结果中分析原子间的成键类型(σ键或π键 )    ( 1 2 ) (10/2695) xllifan 2014-01-04 2015-01-13 15:02:43 by 曹贝Caobei
[量化图形 ] [已完结]molden 使用手册 (5/4034) 海天酱油2号 2015-01-10 2015-01-13 10:32:46 by qchem
[Gaussian] [已完结]高斯优化l9999出现错误,请教各位大虾~ (5/2342) RRAM 2014-12-28 2015-01-13 08:43:18 by tianchangke
[Gaussian] [已完结]算激发态算不下去。。。是为何?大神可否指导小的一下:):):):) (1/403) xieruobing 2015-01-12 2015-01-13 07:14:50 by 枪下游魂
[量化新手 ] [已完结]量子力学的基本假设是物理假设还是数学假设,请详细讲一下,谢谢。 (5/1232) huimin901020 2015-01-11 2015-01-13 00:20:03 by 王爷网页
[Gaussian] [已完结]G09计算中的的-V/T的大小及其物理意义 (1/897) brothers 2015-01-12 2015-01-12 23:08:13 by wbf3ng
[NBO/AIM] [已完结]求助 (0/496) tianchangke 2015-01-12 2015-01-12 17:27:44 by tianchangke
[其他] [已完结]chemcraft打开.out.TXT文件时,出现“List index out of bounds(86)” (1/1207) 快乐露似珍珠 2015-01-05 2015-01-12 12:40:53 by 快乐露似珍珠
[Gaussian] [已完结]g09/l914.exe 报错 (1/1244) cuixiaokou 2015-01-12 2015-01-12 12:01:33 by 枪下游魂
[Gaussian] [已完结][关贴]如何使用高斯求算正己烷中C-H键的解离能,新手求助 (6/1310) dong5391 2015-01-10 2015-01-11 20:11:10 by dong5391
[量化新手 ] [已完结]求一本《量子化学简明教程》PDF版的 (0/499) 朦胧飘逸 2015-01-11 2015-01-11 19:41:37 by 朦胧飘逸
[Gaussian] [已完结]请教一下大家,一般的L502错误怎么解决? (1/548) jingfuqiang 2015-01-09 2015-01-11 09:14:17 by qchem
[Gaussian] [已完结]困扰:计算激发态,使用TD-DFT,输出结果中激发态的多重度怎么确定?    ( 1 2 ) (11/1820) chenchu 2014-12-25 2015-01-10 11:55:18 by xieruobing
[Gaussian] [已完结]为什么gaussian9不同的模型算出来的生成焓差别特别大 (1/493) 明8221 2015-01-04 2015-01-10 11:49:08 by xieruobing
[Gaussian] [已完结]关于计算所得过渡态的红外谱图 (9/1568) 血色残阳 2015-01-04 2015-01-10 11:46:19 by xieruobing
[Gaussian] [已完结]激发态的原子电荷密度的计算 (1/378) liuyuxiu931 2015-01-09 2015-01-10 04:32:59 by yongleli
[量化新手 ] [已完结][关贴]用高斯吸收光谱怎么读取在哪儿出峰? (1/682) 暖暖的晴空 2015-01-08 2015-01-09 22:18:25 by xieruobing
[NBO/AIM] [已完结]求高人帮忙 急急急! (4/1117) tianchangke 2015-01-08 2015-01-09 22:05:45 by qchem
[Gaussian] [已完结]各位大神是用什么方法和关键词来计算激发态的呢? (3/581) xieruobing 2015-01-09 2015-01-09 17:22:53 by 小范范1989
[Gaussian] [已完结]对于共轭体系HOMO轨道与π键有什么联系吗? (7/2887) ijkl2222 2014-05-27 2015-01-09 11:45:27 by 小范范1989
[其他] [已完结]静电势填色等值面图    ( 1 2 ) (12/2275) 宇茜cathy 2014-11-18 2015-01-09 09:37:21 by 宇茜cathy
[Gaussian] [已完结]Gaussian09计算能量时,后两项不收敛    ( 1 2 ) (10/2635) 行侠仗义 2014-10-27 2015-01-09 04:34:26 by zhangmt
[量化新手 ] [已完结]求N原子基态的slater行列式 (1/3488) 不曾挥霍 2015-01-08 2015-01-08 21:31:28 by ptf6
[Gaussian] [已完结]用基组STO-3G 计算出的垂直激发能比6-31G*计算出的结果更接近实验值,可信吗? (7/1357) lzhhz 2015-01-04 2015-01-08 18:15:44 by 奔鲨
[量化图形 ] [已完结]WFA程序做分子静电势的颜色表征 (0/876) molx79 2015-01-07 2015-01-07 15:46:37 by molx79
[Gaussian] [已完结]求助:关于收敛判据的 (6/1087) yxj1986111 2011-10-25 2015-01-07 13:16:03 by monica璐
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