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[热点] 材料类只有一篇综述能申博么 乐逍遥谷 2026-05-15 刚刚
[Gaussian] [已完结]优化后的问题 (3/511) 铁甲威虫 2012-10-21 2012-10-21 17:54:32 by liweiyi123456
[量化新手 ] [已完结]价键法和分子轨道法到底哪个正确啊？ (5/1395) csuflyingfish 2012-10-20 2012-10-21 13:15:03 by guangguangww
[Multiwfn] [已完结]用multiwfn算raman谱算了闪一下就关闭了，也读不了数据，也没有图！ (1/417) kekemi_1127 2012-10-21 2012-10-21 11:41:01 by sobereva
[Gaussian] [已完结]请教溶剂化能得问题 (4/944) duweiyuan 2012-10-18 2012-10-20 15:47:13 by duweiyuan
[Linux应 ] [已完结][关贴]ubuntu下如何安装gaussview？ (1/2270) popeye.cn 2012-10-18 2012-10-20 14:41:51 by 043114076
[Gaussian] [已完结]上海超算中心 gaussian09 (1/859) xxjiang 2012-10-18 2012-10-20 10:57:18 by 蓝云星
[Molpro/ ] [已完结]请问mrci 和mrci+q的区别 (8/2698) luqing6879 2012-09-30 2012-10-19 23:39:15 by luqing6879
[ADF/Dal ] [已完结]dalton运行报错 (0/430) 迷茫的小飞侠 2012-10-19 2012-10-19 23:12:48 by 迷茫的小飞侠
[量化新手 ] [已完结]在线等，vasp交不上作业 (3/598) sophia1988 2012-10-19 2012-10-19 22:05:04 by sophia1988
[量化图形 ] [已完结]Dmol3查看自旋污染 (0/377) xyj880506 2012-10-19 2012-10-19 21:34:57 by xyj880506
[Gaussian] [已完结]求助一篇用gaussian03计算的文献 (0/230) wofjg2008 2012-10-19 2012-10-19 15:11:22 by wofjg2008
[其他] [已完结]帮我看下有没有这样的物质    ( 1 2 ) (16/1368) lihao_1990 2012-10-15 2012-10-19 00:45:42 by virtualzx
[Gaussian] [已完结]广州服务器较好的供应商 (2/497) 快乐至上7868 2012-09-26 2012-10-18 23:53:15 by 棉签
[其他] [已完结]关于去质子化和氢转移的疑惑 (0/1175) liangshash 2012-10-18 2012-10-18 17:17:05 by liangshash
[Linux应 ] [已完结]Failed to open output temp file (0/1033) ivylxjlove 2012-10-18 2012-10-18 17:16:46 by ivylxjlove
[Gaussian] [已完结][关贴]跑NMR的问题 (0/226) 铁甲威虫 2012-10-15 2012-10-18 09:30:32 by 铁甲威虫
[Gaussian] [已完结]谁有势能面扫描的例子，能给一个给我否？ (0/323) zyj8119 2012-10-15 2012-10-18 09:29:45 by zyj8119
[其他] [已完结][关贴]PolyRate fu40文件的输入 (0/457) yaoqian0503 2012-10-16 2012-10-18 09:28:21 by yaoqian0503
[Gaussian] [已完结]溶剂化CIS频率分析出错 (0/350) ZCY2009 2012-10-16 2012-10-18 09:26:48 by ZCY2009
[其他] [已完结]什么是中心基团 (0/327) ping_liu 2012-10-17 2012-10-18 09:25:29 by ping_liu
[Gaussian] [已完结]为什么我用高斯3计算优化甲烷的结构就一直报错啊？ (1/540) 泡泡咕咕龙 2012-10-17 2012-10-18 09:22:38 by zhou2009
[Linux应 ] [已完结]求助大家,不同催化剂条件下机理是否有变化? (0/264) znq1199 2012-10-18 2012-10-18 09:09:40 by znq1199
[Gaussian] [已完结]高斯BSSE求助 (8/1404) 717414324 2012-10-16 2012-10-17 20:58:57 by 717414324
[Gaussian] [已完结]激发态计算 (1/428) zml2009 2012-10-16 2012-10-17 19:17:30 by lengcan1012
[Gaussian] [已完结]td=(nstates=N)问下N根据什么来取。。 (1/1197) haifengshi 2012-10-17 2012-10-17 16:25:23 by loovfnd
[Gaussian] [已完结]关于自由基的问题 (7/1613) haixia689 2012-10-03 2012-10-17 15:57:31 by damihu2011
[Gaussian] [已完结]gaussian 高性能计算问题    ( 1 2 ) (10/1465) 铁甲威虫 2012-10-16 2012-10-17 14:53:45 by 铁甲威虫
[其他] [已完结]光学软件或者算法 用来模拟荧光随浓度变化的真 (1/302) 466468057 2012-10-17 2012-10-17 08:50:25 by 466468057
[Gaussian] [已完结]Harvey教授的MECP crossing 2009程序包 (2/635) lipeng87 2012-10-17 2012-10-17 08:49:09 by luolun2008
[Gaussian] [已完结]过渡态能量问题(站内搜了没有找到类似的情况) (1/1312) lxhlxh052c 2012-10-15 2012-10-16 22:14:22 by yanrding
[ADF/Dal ] [已完结]优化一个结构，Co+苯环，请问用什么方法能做出来 (1/601) scpchaos 2012-10-16 2012-10-16 15:45:27 by zhongshidaxt
[其他] [已完结][关贴]大气中O2的浓度是多少，用于动力学计算的 (3/550) yxj1986111 2012-10-16 2012-10-16 14:12:14 by yxj1986111
[其他] [已完结]therlmal smearing (4/667) zhaojy008 2012-10-14 2012-10-16 14:05:28 by zhaojy008
[量化图形 ] [已完结][关贴]g-C3N4的晶胞 (3/2114) 楚笑笑生 2012-10-15 2012-10-16 12:55:00 by CKX
[Gaussian] [已完结]为什么电中性的结构比离子性的结构能容易解离 (1/257) 婷婷-啦啦 2012-10-15 2012-10-16 11:28:44 by 婷婷-啦啦
[Molpro/ ] [已完结]MOLPRO问题求助 (金币≥10)(3/163) jujiao201060 2011-05-30 2012-10-16 07:57:32 by lipeiling
[Molpro/ ] [已完结]各位大侠，求帮助！ (1/837) superzxm2009 2011-08-20 2012-10-16 07:50:42 by lipeiling
[其他] [已完结]电子跃迁时吸收的能量必须正好等于两个能级的能量差吗 (4/3459) jekijess11 2012-10-13 2012-10-16 04:46:22 by songping92
[其他] [已完结]遗传算法搭建团簇稳定构型 (8/1850) slttgb 2012-10-07 2012-10-15 21:57:15 by slttgb
[Gaussian] [已完结][关贴]选择测试方法 (0/188) 铁甲威虫 2012-10-15 2012-10-15 14:26:21 by 铁甲威虫
[Gaussian] [已完结]跑IRC的问题 (6/662) 铁甲威虫 2012-10-14 2012-10-15 12:43:34 by 铁甲威虫
[Gaussian] [已完结]关于氢键的问题 (4/1009) 903566945 2012-10-12 2012-10-15 10:38:51 by lxhlxh052c
[Gaussian] [已完结]想用高斯计算离子对之间势能，请教下大致操作流程，本人刚接触这方面 (1/584) zx2456 2012-10-15 2012-10-15 09:57:23 by blackdogzmz
[Gaussian] [已完结][关贴]请教高斯09算溶剂效应及能量校正问题，多送金币+小红花    ( 1 2 ) (19/3834) sesy 2012-10-11 2012-10-14 15:36:36 by sesy
[Gaussian] [已完结]mp2(full)/aug-cc-pvdz 的频率 (0/336) kxhanna 2012-10-14 2012-10-14 10:56:36 by kxhanna
[Gaussian] [已完结]如何在gaussian09中应用MC3BB泛函，应如何设置参数呢？ (QC强帖+1)(9/1914) 泊轩涯 2012-09-26 2012-10-14 10:18:24 by 泊轩涯
[Gaussian] [已完结]两种反应路径，哪一种更有利？    ( 1 2 3 ) (25/3130) nnipp 2012-07-19 2012-10-13 16:52:46 by a94259425
[其他] [已完结]高对称性金属簇的建模 (2/419) minmin_0082003 2012-09-18 2012-10-13 15:56:03 by hakuna
[Gaussian] [已完结]大家帮忙看看这个审稿意见怎么回答（急） (2/638) LuPeng5366 2011-06-10 2012-10-13 12:31:36 by kngshuai
[Gaussian] [已完结]cpu使用率 (6/894) zml2009 2012-10-11 2012-10-13 11:43:25 by gujing136
[Gaussian] [已完结]CCSD 超极化率 (4/691) xxjiang 2012-09-03 2012-10-13 10:25:20 by sleeptiger
[Gaussian] [已完结]Effective core potentials (0/815) 4010808 2012-10-13 2012-10-13 09:35:21 by 4010808
[Gaussian] [已完结][关贴]ntrex1：Bad file descriptor (3/3909) leospindrift 2012-04-26 2012-10-13 06:10:13 by 倩430
[Gaussian] [已完结]高斯计算荧光 (0/895) joeyphone 2012-10-11 2012-10-12 20:40:20 by joeyphone
[量化新手 ] [已完结]Renner-Teller effect (2/364) luqing6879 2012-10-11 2012-10-12 20:40:01 by luqing6879
[Gaussian] [已完结]50金币 寻找过渡态求助，请高手们指点    ( 1 2 ) (11/1257) li_shuangyan 2012-10-09 2012-10-12 16:49:35 by sesy
[其他] [已完结](p-EHDP-PPV)中文名字是什么？ (0/1244) 442699732 2012-10-12 2012-10-12 11:40:02 by 442699732
[Gaussian] [已完结]新手想用ECD计算绝对构型 求指点 应该从什么地方入手 (0/415) genghuichun 2012-10-12 2012-10-12 11:08:55 by genghuichun
[ADF/Dal ] [已完结]ERROR DETECTED: kfopvr: Attempt to open unknown variable : Hybrid Exen SCF (0/905) wucx1234 2012-10-12 2012-10-12 10:40:34 by wucx1234
[Gaussian] [已完结]用高斯计算分子的磁性大小 (0/1004) liyunxia6688 2012-10-12 2012-10-12 10:23:49 by liyunxia6688
[Gaussian] [已完结]离子液体的密度 (0/233) smile_sky 2012-10-12 2012-10-12 10:17:27 by smile_sky
[量化新手 ] [已完结]请问下如何判断一个原子和一个分子是否会发生反应 (0/1116) lihao_1990 2012-10-12 2012-10-12 10:16:14 by lihao_1990
[ADF/Dal ] [已完结][关贴]求linux版2012的ADF安装教程    ( 1 2 ) (14/2459) wozecheng 2012-09-12 2012-10-12 10:09:38 by wozecheng
[Gaussian] [已完结]gaussview 出现“Failed to read fragment file”问题的解决办法 (5/4270) tiancj 2012-03-26 2012-10-12 07:46:13 by 伊雪张
[Gaussian] [已完结]求建模文件 (0/181) zhurl123 2012-10-11 2012-10-11 21:16:35 by zhurl123
[Gaussian] [已完结]量子化学 键能 (8/1280) appletree 2012-10-07 2012-10-11 19:15:13 by 奔鲨
[Gaussian] [已完结]优化盐分子用什么泛函 (0/326) Andsharia 2012-10-11 2012-10-11 17:19:55 by 赵红霞
[Gaussian] [已完结]优化计算顺利完成，但chk文件打开出错 (1/409) zhurl123 2012-10-11 2012-10-11 15:23:12 by zhurl123
[Gaussian] [已完结]频率计算出现了这个错误提示 (6/695) zhurl123 2012-10-09 2012-10-11 14:58:40 by zhurl123
[Gaussian] [已完结]求各位找篇文献 (0/192) leon11012 2012-10-11 2012-10-11 10:59:57 by leon11012
[Gaussian] [已完结][关贴]如何做出模拟的光谱呢求各位大神 (1/254) 铁甲威虫 2012-10-10 2012-10-11 10:04:17 by 铁甲威虫
[Gaussian] [已完结]势能曲线问题求助 (0/241) 红色石头6739 2012-10-10 2012-10-11 08:15:30 by 红色石头6739
[量化新手 ] [已完结]What is "vibrational angular momentum" (0/209) luqing6879 2012-10-11 2012-10-11 08:13:04 by luqing6879
[ADF/Dal ] [已完结][关贴]ADF 中t21文件如何转化为文本格式可读？ (2/820) gongyiweimu 2012-10-10 2012-10-11 06:55:17 by nh13
[Gamess/ ] [已完结]请问如何在Gamess输入文件里修改某个原子的VDW半径 (1/778) ghcacj 2011-06-07 2012-10-11 05:51:00 by dixonsion
[Gaussian] [已完结]求助有关黄酮类的文献 (1/419) haifengshi 2012-10-10 2012-10-10 23:25:47 by 铁甲威虫
[量化新手 ] [已完结]关于DZVP基组的一个问题 (1/1685) 278693923 2012-10-10 2012-10-10 22:29:01 by sobereva
[Gaussian] [已完结]含Sm体系计算出错！求解！ (4/975) stalart 2012-09-28 2012-10-10 21:51:10 by stalart
[Gaussian] [已完结]NICS结果疑问 (3/845) cug_zhang 2012-10-10 2012-10-10 21:48:54 by lihb734
[Gaussian] [已完结][关贴]gaussian的bug？优化出来的的分子最后变成一个球，贴出来大家帮我分析一哈 (4/1108) 467266420 2012-10-09 2012-10-10 18:57:08 by 467266420
[Semi-em ] [已完结][关贴]有没有人会算 聚合物的能带啊？ (6/948) damihu2011 2012-09-04 2012-10-10 15:57:21 by damihu2011
[Gaussian] [已完结]Gaussian03 做一篇本科毕业论文    ( 1 2 ) (14/1406) 铁甲威虫 2012-10-02 2012-10-10 10:49:18 by gujing136
[Gaussian] [已完结]gaussian怎么画铵根离子呢？ (4/2620) wyb930 2012-10-08 2012-10-10 09:22:31 by 飞行鸟
[Gaussian] [已完结]Gaussian view 不能运行    ( 1 2 ) (13/1762) yuyin2008 2012-10-04 2012-10-10 08:27:39 by yuyin2008
[Gaussian] [已完结]关于计算open shell 体系的问题 (6/1263) haixia689 2012-10-03 2012-10-10 03:43:53 by haixia689
[Gaussian] [已完结]请问1-戊烯酸最常见那种构型？ (3/567) dreamer314 2012-10-05 2012-10-09 18:58:46 by lishijunzong
[其他] [已完结]结构化学看不懂 (4/895) huagong071 2012-10-08 2012-10-09 18:53:04 by huagong071
[Linux应 ] [已完结]如何限制用户使用的cpu数 (3/1055) sunmuer 2012-04-06 2012-10-09 18:43:52 by 我的小名
[Gaussian] [已完结]过渡态之后中间体比过渡态能量还高怎么办？ (8/2074) xpz0216 2012-07-04 2012-10-09 13:20:34 by zhaoyxcas
[Gaussian] [已完结][关贴]诚求Gaussian师父带新手！    ( 1 2 ) (14/1268) huaxue_大牛 2012-10-07 2012-10-09 12:45:10 by huaxue_大牛
[ADF/Dal ] [已完结]ADF中的片段求教 (6/893) wozecheng 2012-08-28 2012-10-09 12:32:01 by yjr
[Gaussian] [已完结]我是个初学者，求各位高手看看这个实例哪里错了 (7/1307) lorlee 2012-10-08 2012-10-09 11:49:50 by 医无止境
[Gaussian] [已完结]降低Ni的电子云密度 (1/601) yuxinbin 2012-10-08 2012-10-08 23:48:39 by sobereva
[Turbomo ] [已完结]ORCA计算结果怎么看某一轨道的贡献 (8/1383) lsc84 2012-09-02 2012-10-08 20:53:18 by lsc84
[Gaussian] [已完结]Gaussian09 中选择溶剂时能否选择氘代过的溶剂 (6/1468) pink877623 2012-09-24 2012-10-07 18:18:42 by wxb711320
[Gaussian] [已完结]菜鸟求教：计算方法选择 (6/1159) aqyzgsab 2012-09-26 2012-10-07 18:16:49 by wxb711320
[其他] [已完结]专业人士指教 (1/328) guozhi1989 2012-09-26 2012-10-07 17:31:33 by wxb711320
[Semi-em ] [已完结]missing nuc terms in am1 esp (0/1732) zyd-ben 2012-10-07 2012-10-07 14:18:26 by zyd-ben
[ADF/Dal ] [已完结]请问用ADF计算得到的HOMO和LUMO轨道的占据数反了怎么办，我是新手，刚开始计算    ( 1 2 ) (11/1585) wucx1234 2012-09-26 2012-10-07 11:11:53 by wucx1234
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