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[热点] 售SCI一区T0P文章，我:8.O.55.1.O.54,科目齐全,可+急 X5bHxOULxFqb 2026-10-31 刚刚
[Gaussian] [已完结]求问控制Gaussian output有效数字的keywords是什么 (1/509) fresco 2012-07-22 2012-07-25 15:31:53 by beefly
[Gaussian] [已完结]绝热电子亲和能的计算 (1/941) lingznpmg 2012-05-03 2012-07-25 15:31:26 by lingznpmg
[Gaussian] [已完结]溶剂化自由能一定小于零么？ (1/1143) vigaryang 2012-07-15 2012-07-25 15:30:51 by easygeton
[Gaussian] [已完结]频率计算出现的warning是怎么回事啊    ( 1 2 3 ) (24/2159) xyz7819227 2012-07-22 2012-07-25 11:25:31 by xyz7819227
[量化新手 ] [已完结]量子极限指什么？ (4/3674) zhanglx8632 2012-05-21 2012-07-24 20:53:10 by 小红豆
[量化新手 ] [已完结][关贴]求助：跟踪计算模拟软件选择 (3/1357) gongyiweimu 2012-07-17 2012-07-24 17:37:43 by gongyiweimu
[Gaussian] [已完结]极化率单位立方A与eV^-2的关系 (0/1419) qshine0210 2012-07-23 2012-07-24 15:41:07 by qshine0210
[其他] [已完结]重芳烃及MTBE储罐与汽油油库设计主要区别？ (0/717) dolphin2768 2012-07-16 2012-07-24 15:40:46 by dolphin2768
[其他] [已完结]求助 (0/263) chaowen1314 2012-07-21 2012-07-24 15:40:29 by chaowen1314
[Gaussian] [已完结]G09中如何计算溶剂化自由能 (0/887) 静芳丽涛 2012-07-21 2012-07-24 15:39:59 by 静芳丽涛
[其他] [已完结]在ATK中怎样计算分子投射自洽哈密顿态 ？？/ (0/396) 风飘儿 2012-07-14 2012-07-24 15:39:43 by 风飘儿
[Gaussian] [已完结]Gaussview中振动位移的箭头显示 (0/1145) handsome_yj 2012-07-16 2012-07-24 15:39:04 by handsome_yj
[Gaussian] [已完结]关于charge关键词的出错，请大家帮忙解决一下 (7/1307) 行云流水cs 2012-06-13 2012-07-24 15:01:08 by qishiyy
[Gaussian] [已完结]求助高斯中出现错误 希望帮忙解决 (9/3064) liu261591984 2012-07-22 2012-07-24 10:38:34 by liu261591984
[Gaussian] [已完结]请问在Linux系统中怎样终止正在运行的高斯计算？ (4/4607) jdztcxy 2012-07-21 2012-07-23 21:47:47 by jdztcxy
[Gaussian] [已完结]GS09错误，高手请支个招！ (3/929) glhou 2012-07-22 2012-07-23 21:05:28 by meteoric30
[Multiwfn] MultiWFN真滴很好用啊 很好用啊 (5/2715) andyO5O6 2011-05-21 2012-07-23 17:57:20 by daixing2011
[Gaussian] [已完结]gaussian09计算出错，求高手指教 (5/1782) cuishuai1234 2012-07-23 2012-07-23 16:59:39 by cuishuai1234
[Gaussian] 【求助】大家帮忙看看这个轨道对称性怎么才能变成组态是2-A2呢？ (2/513) qzhaosdu 2010-11-30 2012-07-23 09:02:38 by lingznpmg
[Gaussian] [已完结]TiO2（101）晶面的优化    ( 1 2 ) (13/2832) chemistryxrw 2011-05-04 2012-07-22 20:39:19 by lics19870210
[Gaussian] [已完结]运行NBO计算出错 (3/1393) aqyzgsab 2012-07-18 2012-07-22 19:12:55 by aqyzgsab
[Gaussian] [已完结]gaussian的激发态的输出怎么看 (1/1242) kxhanna 2012-07-03 2012-07-22 19:11:41 by tudoudigua
[Gaussian] [已完结]关于Gaussian计算用的服务器的问题 (4/1445) 2010000174 2012-06-14 2012-07-22 17:24:53 by easygeton
[Gaussian] [已完结]自旋密度怎么画啊，大虾来帮忙解答啊 (6/1280) xyz7819227 2012-07-11 2012-07-22 14:44:34 by xyz7819227
[Gaussian] [已完结]ONIOM分层计算公式 (1/1294) 026li 2012-07-20 2012-07-21 21:27:08 by meteoric30
[Gaussian] [已完结]LiCN-LiCN-LiCN-LiCN的优化问题，使用mp2/aug-cc-pvtz为什么不收敛 (2/599) haidaoqi789 2012-07-16 2012-07-21 19:23:13 by gujing136
[Gaussian] [已完结]用gaussian优化时，用cp方法与不用cp方法对结果有什么影响 (2/697) qishiyy 2012-07-20 2012-07-21 19:22:09 by gujing136
[NBO/AIM] [已完结]AIM问题 (1/749) wuyoung 2012-06-26 2012-07-21 15:38:47 by vigaryang
[Gaussian] [已完结]当拟合电荷到电势时，同时也在每一个原子中心拟合一个点偶极矩。点偶极矩是什么意思 (1/581) qishiyy 2012-07-18 2012-07-21 15:37:24 by sobereva
[Gaussian] [已完结]一个奇怪的计算结果--大家帮看看！ (6/2814) swfctheochem 2012-07-17 2012-07-21 15:14:39 by swfctheochem
[ADF/Dal ] [已完结]ADF中可以进行福井函数的计算吗 如何操作 谢谢！ (2/739) wyg_cumt 2012-07-09 2012-07-21 10:32:45 by wyg_cumt
[量化新手 ] 量子化学与计算机模拟在锂离子电池中的应用 (3/1285) nanost 2012-07-19 2012-07-20 23:59:52 by nanost
[Gaussian] [已完结][关贴]在有机小分子太阳能电池中 富勒烯C70作为受体时的HOMO和LUMO是多少? (8/1296) senen 2012-07-18 2012-07-20 21:39:23 by senen
[Gaussian] [已完结]GAUSSIAN03电脑设置问题 (4/1022) lixmc 2012-07-20 2012-07-20 19:02:14 by lishijunzong
[Gaussian] GV中关于自由基的输入问题 (2/617) 111222000 2012-07-19 2012-07-20 15:54:55 by 111222000
[其他] [已完结]能否帮我解决希腊字母在Mathtype无法显示的啊 (0/426) 涂涂木 2012-07-01 2012-07-20 15:18:48 by 涂涂木
[其他] 已删除帖子 (3/584) sci_papers 2012-07-20 2012-07-20 14:03:24 by sci_papers
[Gaussian] 谁能谈谈量子化学怎样指导实验？ (4/913) tangbaowei 2012-07-19 2012-07-20 08:07:34 by tangbaowei
[Gaussian] [已完结]#p ccsd(t)/cc-pwCVQZ iop(5/13=1) opt freq 提示输入文件有错 用的是GS09 (8/2790) zhouzhongjunzzj 2011-10-21 2012-07-20 06:44:18 by lipeng87
[Gaussian] [已完结]NBO电荷比较亲电活性大小 (8/3212) feiyang1210 2012-07-16 2012-07-18 17:02:52 by sobereva
[Gaussian] [已完结][关贴]菜鸟求助：Fe-ZSM-5模型优化中出现问题 (2/893) yp_03 2012-07-17 2012-07-18 14:03:54 by yp_03
[Gaussian] [已完结]【求助】怎样计算出休克尔能级呢？ (8/2111) 阿泰斯特 2012-06-09 2012-07-18 09:29:21 by lywiailyw
[Gaussian] [已完结]问个简单的操作问题 (5/880) tangshi141 2012-07-15 2012-07-17 22:13:33 by tangshi141
[ADF/Dal ] [已完结]怎样画分子轨道图 (3/1924) mmmy007 2012-06-23 2012-07-17 14:42:21 by lipeng87
[Gaussian] [已完结]gaussian中计算含过渡金属铱体系时方法选择 (2/906) haixia689 2012-07-16 2012-07-17 11:36:13 by haixia689
[Gaussian] [已完结]那位大侠有GaussView软件啊 可不可以给我传一份啊 (3/632) bang881029 2012-07-10 2012-07-16 22:22:39 by lipeng87
[Gaussian] [已完结]Gaussian03 中DFT里怎么没有PW91PW91方法呢？ (7/2182) iacwj03 2012-07-14 2012-07-16 22:09:17 by lipeng87
[个人文集] 【孙?�730个人文集】诡异的化合价 (评阅+8) (QC强帖+1)(4/2395) 孙?�730 2012-07-12 2012-07-16 19:30:13 by 孙?�730
[Gaussian] [已完结]激发态频率 (1/453) yvette_217 2012-06-07 2012-07-16 19:09:46 by gmy1990
[Gaussian] [已完结]急问用高斯如何计算磁化率 (1/996) ronnie5031 2012-06-26 2012-07-16 19:09:17 by ronnie5031
[Gaussian] [已完结]gaussian 优化出现问题，请问怎么解决啊？急! (3/994) bambi99 2012-06-20 2012-07-16 19:01:26 by 周帅happy
[Gaussian] [已完结]求助关于高斯计算 (1/619) ZZU2011 2012-06-30 2012-07-16 18:59:08 by 书万里
[Gaussian] 【求助】急求各位大虾 (1/464) 六块石头 2010-10-12 2012-07-16 18:53:20 by woxiangfei
[Gaussian] [已完结]求助二茂铁和它的氧化态的自旋多重度该怎么设 (6/2375) nedved33 2012-05-17 2012-07-16 18:48:12 by nedved33
[Gaussian] [已完结]固定键长优化 (5/1579) cjl1761 2012-07-14 2012-07-16 16:43:16 by cjl1761
[Molpro/ ] 【求助】molpro中的CASSCF计算问题 (2/1925) suntao1982 2010-11-28 2012-07-16 14:12:33 by 张田雷
[Gaussian] [已完结][关贴]求助利用TD-M06-2X优化团簇激发态的问题，谢谢 (0/786) suosuosky 2012-07-16 2012-07-16 09:18:08 by suosuosky
[Gamess/ ] [已完结]GAMESS算MP2内存需要多大，如何设置？ (1/1022) auybv 2012-06-02 2012-07-16 00:26:44 by liuhuisfp
[Gamess/ ] [已完结]GAMESS中加入diffuse function产生的输入错误 (2/786) Nibelungen 2012-07-15 2012-07-15 20:00:35 by liuhuisfp
[Gamess/ ] [已完结]Gamess把/tmp区写满，该怎么处理 (3/1345) youji 2012-05-04 2012-07-15 17:10:06 by liuhuisfp
[Gamess/ ] [已完结]Gamess 能量分解的输入文件 (2/1802) slay3 2012-02-25 2012-07-15 16:41:17 by liuhuisfp
[其他] [已完结]如何画出电流密度图（current density map/ring current map） (6/3705) baihui1986 2012-07-14 2012-07-15 16:31:36 by baihui1986
[Gaussian] [已完结]想买个高斯09程序，大概多少钱啊？ (2/2830) voleyes 2012-07-14 2012-07-15 14:21:26 by 追梦王子
[Gamess/ ] [已完结]可以进行qmmm-pcm计算的软件？？ (3/1207) astringent 2012-07-12 2012-07-15 03:29:45 by astringent
[Gaussian] [已完结]【求助】高斯计算HOMO轨道如何选用基函数？ (5/1810) 阿泰斯特 2012-07-13 2012-07-14 21:30:32 by Siriusgoul
[Molpro/ ] molpro licence (3/1265) kent1022 2012-07-13 2012-07-14 00:59:19 by beefly
[Gaussian] [已完结]关于自由基引发剂的计算问题 (1/439) ldzh0531 2012-07-12 2012-07-13 22:16:24 by ldzh0531
[Gaussian] [已完结]紧急求助，高斯过渡态及能垒 (5/1808) feiyang1210 2012-07-06 2012-07-13 17:00:01 by 蓝云星
[Gaussian] [关贴]使用gaussian过程中产生的疑惑 (6/1080) lywiailyw 2012-07-12 2012-07-13 16:06:36 by lywiailyw
[Gaussian] [已完结]溶剂化效应输出结果求助 (7/1827) dreamyeye 2012-06-23 2012-07-13 15:15:13 by wangth0921
[Gaussian] [已完结]溶剂化计算错误求助 (0/948) vigaryang 2012-07-13 2012-07-13 13:59:08 by vigaryang
[Gaussian] G2或CBS-Q计算生成热求教。。。。    ( 1 2 ) (16/2160) 111222000 2012-07-09 2012-07-13 10:10:14 by 111222000
[其他] [已完结]跃迁偶极矩的峰值和避免交叉点 (2/912) mawenfeng415 2012-07-12 2012-07-12 20:51:51 by Siriusgoul
[其他] 2012年全国研究生暑期学校（理论化学）组织的真是不怎么好啊    ( 1 2 ) (15/2463) bianyuan2680 2012-07-11 2012-07-12 17:04:49 by qianniandaxi
[其他] [已完结]cusp的意思是什么 (1/991) ryry0117 2012-07-12 2012-07-12 16:56:50 by coolrainbow
[Gaussian] [已完结]直接动力学软件？ (2/867) astringent 2012-07-10 2012-07-12 16:41:48 by yflchx
[Gaussian] [已完结]如何用高斯模拟光电子谱PES (3/1812) manny 2012-07-10 2012-07-12 13:50:55 by nwwolfchj
[Gaussian] [已完结]晶体数据库找到的分子晶体结构怎么转化成高斯输入文件呢 (8/2049) xyz7819227 2012-07-08 2012-07-12 13:19:41 by zhangji3013
[Gaussian] 关于高斯输入文件的疑问？、 (4/822) 111222000 2012-07-11 2012-07-12 10:52:34 by 111222000
[量化图形 ] [已完结]gv3.0中如何改变笛卡尔坐标的位置 (2/546) 书万里 2012-07-09 2012-07-12 10:37:37 by 书万里
[量化图形 ] [已完结][关贴]Gview 构建H20-C6H6 作势能曲线扫描 (2/821) uuv2010 2012-07-12 2012-07-12 10:28:02 by lishijunzong
[Gaussian] [已完结]这种形式的坐标该怎么得到？    ( 1 2 ) (10/2374) nedved33 2012-07-09 2012-07-12 10:01:38 by weiyin1977
[量化新手 ] 请教wannier function作用 (2/939) xk6891 2012-07-10 2012-07-11 21:19:42 by chenxiankai
[Gaussian] [已完结][关贴]氢转移的过渡态键老是连起来    ( 1 2 ) (11/1737) ldzh0531 2012-07-05 2012-07-11 20:08:53 by wangth0921
[Gaussian] [已完结]HF找到合适的过渡态，但是用MP2却找不到了？？？ (4/1369) lingao 2012-07-10 2012-07-11 16:29:09 by lingao
[量化新手 ] 【讨论】从OUT中提取有用信息 (9/1113) xiaoqian830606 2010-09-08 2012-07-11 13:38:07 by lyongqinA
[Gaussian] [已完结]有没有一个数据库含有机膦类萃取剂的键长电荷密度等的实验值 (0/303) meimeihappy 2012-07-11 2012-07-11 11:22:05 by meimeihappy
[Gaussian] 关于单点能计算的问题请教    ( 1 2 ) (11/1472) 111222000 2012-07-09 2012-07-11 09:14:30 by 111222000
[Gaussian] [已完结]从Chk到 fchk文件转换的命令行 (5/4288) 婷婷-啦啦 2012-07-08 2012-07-10 17:07:26 by dewpoint
[个人文集] batch_g03升级batch_auto_g03 啦！ (7/1557) 10010602004 2012-06-30 2012-07-10 16:59:34 by xp2012808
[文章故事] [已完结][关贴]计算化学的菜鸟来这里求教，忘高人相救 (3/1075) yql520 2012-07-10 2012-07-10 15:09:41 by mithradet
[Gaussian] [已完结]用Gaussian03或09，MP2(full)/aug-cc-pvdz如何优化HI？ (8/2243) 1maomao 2012-07-08 2012-07-10 14:55:02 by nwwolfchj
[Gaussian] 吐槽下，找了N久的过渡态，死活找不到    ( 1 2 ) (10/1188) xiaowandouer 2012-07-05 2012-07-10 10:47:52 by xiaowandouer
[Gaussian] 【求助】特定原子设定电荷 (9/3283) winter617 2010-12-10 2012-07-10 06:14:10 by lywiailyw
[Gaussian] G09计算拉曼光谱出错 (7/1771) yongqzhou 2011-07-22 2012-07-10 04:21:07 by qchem
[其他] [已完结]有关坐标的问题 (0/363) 365tian 2012-07-10 2012-07-10 00:51:34 by 365tian
[Gaussian] [已完结]做irc后计算反应物、产物、过渡态能量时，是否要加opt命令？ (2/890) aywater 2012-07-05 2012-07-09 20:39:07 by aywater
[Gaussian] [已完结]找过渡态遇到问题 (2/1054) nedved33 2012-07-06 2012-07-09 15:29:20 by nedved33
[Gaussian] [已完结]怎么用GaussSum画态密度图？gaussian的log文件能用GaussSum打开来画DOS图吗？ (8/3124) beipiao616 2012-07-06 2012-07-09 15:18:47 by qwertybobo
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