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[热点] 推荐一本书 zxl1021 2026-01-19 刚刚
[Gaussian] 优化s1和t1的讨论    ( 1 2 ) (13/4378) 小范范1989 2014-09-14 2015-01-24 13:16:51 by 小范范1989
[Gaussian] 【分享】使用cubegen程序做分子的total electronic densities (评阅+2) (8/2189) miaoskypop 2010-08-13 2015-01-24 12:57:56 by 54snail
[量化新手 ] 有什么软件可以模拟荧光物质的吸收和发射光谱? (6/1403) chanboni 2015-01-21 2015-01-24 11:23:19 by 小范范1989
[Gaussian] [已完结]采用PBE方法计算 如何输入? (4/2416) daniell251 2012-09-04 2015-01-24 08:16:39 by 小范范1989
[Gaussian] [已完结]消虚频 (5/604) 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 (1/921) brothers 2015-01-20 2015-01-24 01:20:39 by brothers
[Gamess/ ] (已找到原因 竟然是windows版gamess的问题......)Gamess迭代结果出现很多NaN (0/735) brothers 2015-01-23 2015-01-23 16:11:10 by brothers
[个人文集] [已完结]求外文书 Modern Electronic Structure Theory Part1 和Part 2 (0/300) 炭基纳米 2015-01-23 2015-01-23 11:05:40 by 炭基纳米
[Gaussian] Λ-doublet population 什么意思? (1/283) 欧阳飞鹰 2015-01-20 2015-01-23 10:11:10 by 欧阳飞鹰
[其他] [已完结]请问0.1mmol/l的醋酸怎么配? (0/1256) jingmi 2015-01-23 2015-01-23 09:57:41 by jingmi
[Gaussian] [已完结]高斯计算无法收敛? (6/1459) 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 (0/828) 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 (0/763) 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 (0/176) 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 (2/311) yzu120 2015-01-22 2015-01-22 19:28:19 by yzu120
[Gaussian] [已完结][关贴]Boltzmann-averaged Uv-vis spectrum (0/357) 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。 (7/2203) 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 (0/237) 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
[其他] 求助 分子模拟基础 李永健电子版 (0/1196) ytrxe 2015-01-21 2015-01-21 18:48:30 by ytrxe
[其他] 分子间相互作用的前沿课题 (0/201) ytrxe 2015-01-21 2015-01-21 15:26:18 by ytrxe
[Gaussian] [已完结]关于使用geom=allcheck出的问题 (7/5371) 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 (0/488) 丁小凡 2015-01-21 2015-01-21 10:49:54 by 丁小凡
[Gaussian] MS中如何用高斯作图??? (0/751) nana5281 2015-01-21 2015-01-21 09:38:54 by nana5281
[Gaussian] [已完结]过渡态收敛不了,高斯菜鸟求指教。。。。不胜感激 (3/1047) 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 ) (14/4016) 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? (1/293) luckyyjjun 2014-11-13 2015-01-21 07:19:54 by vallen
[其他] 量子化学研究网站 (23/1226) miaoskypop 2015-01-15 2015-01-20 23:35:45 by 小举举
[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? (0/524) 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 (0/1776) 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 (6/1235) 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 (0/221) 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 (3/1517) 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 (2/1787) 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 (9/2073) 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 (9/2291) lutx0405 2014-08-15 2015-01-20 05:30:00 by lutx0405
[Gaussian] [已完结]NF5建模 (4/470) 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 (0/1013) guangming_chen 2015-01-19 2015-01-19 16:55:05 by guangming_chen
[量化新手 ] 求服务器报价-感激不尽 (5/939) tutuzhu2013 2015-01-12 2015-01-19 15:56:44 by 明天再看看
[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 (1/545) 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 (0/219) 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 (4/1899) 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 (3/2405) 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 (1/490) Jessica0506 2015-01-17 2015-01-18 08:25:43 by 枪下游魂
[NBO/AIM] [已完结]NBO6.0    ( 1 2 ) (10/3433) 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 (0/213) 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 (8/1285) anmin0127 2014-07-04 2015-01-17 19:33:16 by anmin0127
[Gaussian] 小基组已经找到过渡态了,加大基组优化过渡态,出现严重变形。求助    ( 1 2 3 ) (24/1546) yangys108 2014-12-27 2015-01-17 18:47:08 by limengru
[其他] [已完结]求科顿的群论在化学中的应用 一定要英文版 (0/437) 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? (4/914) 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 (6/1371) 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? (2/581) 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 (6/1419) 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 (6/1658) Jessica0506 2015-01-15 2015-01-17 08:53:53 by 高斯技术支持
[Gaussian] [已完结]偶极矩 (3/751) 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? (2/328) 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 (3/1108) 曹贝Caobei 2015-01-15 2015-01-16 09:33:36 by 枪下游魂
[Gaussian] [已完结]偶极矩 (0/270) liu88 2015-01-15 2015-01-15 21:20:20 by liu88
[Gaussian] [关贴]高斯09优化激发态并且计算激发态频率的讨论与求教。 (9/3015) 小范范1989 2015-01-14 2015-01-15 15:02:50 by 小范范1989
[已完结]Vasp加电场单位求助 (1/845) 1521641liu 2015-01-15 2015-01-15 11:17:52 by wuli8
[其他] 【求助】作业求助 (4/633) Silver0420 2010-06-13 2015-01-15 09:02:31 by Silver0420
[Gaussian] [已完结]高斯ONIOM计算能量错误 (0/704) 兰花草翠翠 2015-01-14 2015-01-14 20:01:45 by 兰花草翠翠
[其他] 【求助】高校图书馆采购集团和Elsevier公司闹崩了,以后CPL等文献怎么看呢?    ( 1 2 3 ) (评阅+10) (21/3062) yjcmwgk 2010-10-13 2015-01-14 16:36:12 by DoRbIr
[Gaussian] [已完结]求翻译 在线等 (2/397) 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 (7/1476) lzhhz 2014-12-04 2015-01-14 08:39:16 by lzhhz
[Gaussian] 高斯TD-DFT计算荧光发射谱的问题 (7/3948) dinghj2010 2013-10-16 2015-01-14 07:01:57 by zhangyujin
[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 (6/1983) 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 (0/632) 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 (0/250) james264 2015-01-13 2015-01-13 19:47:43 by james264
[量化新手 ] 【求助】向各位高手请教:量子化学应该怎么学?    ( 1 2 3 ) (24/3675) 鱼妃 2010-05-24 2015-01-13 19:26:35 by 翰林1015
[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 ) (10/2655) 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 (5/4022) 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~ (5/2329) 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:):):):) (1/397) 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。 (5/1205) 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 (1/894) brothers 2015-01-12 2015-01-12 23:08:13 by wbf3ng
[NBO/AIM] [已完结]求助 (0/491) tianchangke 2015-01-12 2015-01-12 17:27:44 by tianchangke
[其他] 配一台可办公亦可做些小计算的PC (2/540) 寒雨人生 2015-01-11 2015-01-12 14:52:45 by youji
[其他] [已完结]chemcraft打开.out.TXT文件时,出现“List index out of bounds(86)” (1/1198) 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 (1/1242) 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 (6/1306) 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 (0/490) 朦胧飘逸 2015-01-11 2015-01-11 19:41:37 by 朦胧飘逸
[Gaussian] [关贴]怎样判断分子轨道类型? (6/5219) 小范范1989 2015-01-09 2015-01-11 11:21:29 by 计算化学新人
[Gaussian] [已完结]请教一下大家,一般的L502错误怎么解决? (1/541) jingfuqiang 2015-01-09 2015-01-11 09:14:17 by qchem
[其他] 没事干,晒晒自己的计算资源吧    ( 1 2 3 4 ) (37/3566) coolrainbow 2011-12-13 2015-01-11 08:57:37 by chanyu1990
[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 ) (11/1780) 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 (1/490) 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 (9/1545) 血色残阳 2015-01-04 2015-01-10 11:46:19 by xieruobing
[Gaussian] 关于高斯#2070的错误(版主看清再删贴) (评阅+3) (6/3670) feynman1965 2012-09-23 2015-01-10 08:52:30 by xieruobing
[Gaussian] [已完结]激发态的原子电荷密度的计算 (1/367) 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? (1/677) 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! (4/1103) 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? (3/566) 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? (7/2844) ijkl2222 2014-05-27 2015-01-09 11:45:27 by 小范范1989
[Gaussian] 【求助】如何判断电子跃迁类型 (评阅+1) (11/7318) 小鱼-加油 2011-04-11 2015-01-09 09:42:37 by 小范范1989
[其他] [已完结]静电势填色等值面图    ( 1 2 ) (12/2209) 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 ) (10/2581) 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 (1/3486) 不曾挥霍 2015-01-08 2015-01-08 21:31:28 by ptf6
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