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[热点] 2025 - Greene's Protective Groups in Organic Synthesis - 6th Edition asymmsyn 2026-01-13 刚刚
[Gaussian] [已完结]请问用高斯计算焓熵等热力学参数时，考虑到振动的贡献了吗 (1/615) lastzealot 2016-04-01 2016-04-01 17:19:55 by lishijunzong
[其他] [已完结]振动能级与化学反应难易性的关系 (0/348) 小熙小7 2016-04-01 2016-04-01 13:41:58 by 小熙小7
[Gaussian] [已完结]质谱裂解过程中的碎片结构，需要对碎片结构进行优化吗？ (0/316) yinzhihui9 2016-04-01 2016-04-01 12:17:08 by yinzhihui9
[Gaussian] [已完结]请问freq默认计算的是298K下的热力学参数吗？ (5/871) lastzealot 2016-03-31 2016-04-01 09:33:01 by 枪下游魂
[Gaussian] [已完结][关贴]gaussian oniom计算想保留并应用MM 部分的电荷，只计算QM的电荷 (1/896) hanyanxiao89 2016-03-31 2016-03-31 23:45:55 by hanyanxiao89
[量化新手 ] [已完结][关贴]自旋密度 (0/2910) 天空苍穹 2016-03-31 2016-03-31 21:28:53 by 天空苍穹
[Gamess/ ] [已完结]关于GAMESS-US引用外部基组文件的求助 (4/891) fzliyang 2016-03-31 2016-03-31 16:50:00 by fzliyang
[Gaussian] [已完结]Ar原子作用势能曲线扫描问题 (9/1516) tahaomei 2012-04-06 2016-03-31 08:25:50 by 鲁邦
[量化图形 ] [已完结]GaussianView生成的密度差-得失电子能改变颜色吗 (3/1189) molx79 2014-12-17 2016-03-30 15:04:21 by 九尾肥狐狸
[Gaussian] [已完结]Gaussian输出结果中的自旋问题 (1/615) xxpywz 2014-06-07 2016-03-30 13:09:57 by 小小妞！
[其他] [已完结]菜鸟求助，老师给了一个分子让优化，可总是错误，求大神指点    ( 1 2 3 ) (22/2692) lofed 2014-04-02 2016-03-30 12:45:00 by yanjaying327
[Molpro/ ] [已完结]ccsd（t）是否默认使用frozen-core approximation (2/1470) kent1022 2016-03-26 2016-03-30 11:23:50 by 清新俊逸
[Gaussian] [已完结]高斯求助 (0/301) ll5207 2016-03-30 2016-03-30 10:33:38 by ll5207
[Gaussian] [已完结]求助如何固定原子坐标进行优化，快搞疯了    ( 1 2 ) (16/4171) muxiachuixue 2012-02-18 2016-03-29 17:52:34 by 18853717941
[Gaussian] [已完结]高斯优化问题 (5/989) ll5207 2016-03-28 2016-03-29 15:44:10 by 三方石墨
[Gaussian] [已完结]纳米石墨烯输入文件 (1/699) 愤怒的小强 2016-03-29 2016-03-29 11:45:14 by 小范范1989
[其他] [已完结]矿物的热解动力学机理的研究方法 (3/496) 飞行系 2016-03-25 2016-03-29 09:57:37 by lrylsy
[ADF/Dal ] [已完结]ADF问题求助 (0/528) 探索迷途 2016-03-28 2016-03-28 21:25:07 by 探索迷途
[ADF/Dal ] [已完结]ADF2014做的EDA,out文件中怎么没有色散能项？ (1/654) xzxueren 2016-03-08 2016-03-28 21:12:07 by 探索迷途
[量化新手 ] [已完结]量子化学B3LYP基组不能计算对称结构吗？怎么解决呢 (6/901) xysxys 2016-01-18 2016-03-28 06:54:28 by 间换个天
[Gaussian] [已完结][关贴]在直角坐标系构造IRC路径（从过渡态到平衡构型并外推到另一側） (0/233) wufengseu 2016-03-27 2016-03-27 11:37:43 by wufengseu
[Gaussian] [已完结]优化第一激发态时分子结构改变怎么回事？ (2/793) pxhl 2016-03-24 2016-03-26 23:50:00 by 三石草祭
[Gaussian] [已完结]用高斯mp2/aug-cc-pvdz 方法 不知道为什么卡在一半没算了 任务也没有终止 (0/591) eva_dan 2016-03-26 2016-03-26 13:42:25 by eva_dan
[Gaussian] [已完结]400+原子体系能量计算 (0/252) Fimder_4 2016-03-26 2016-03-26 09:04:52 by Fimder_4
[Gaussian] [已完结]用QCISD方法优化结构时，出现l913错误，已经设置maxcyc=200 (2/1276) 844698031 2016-03-21 2016-03-25 22:46:20 by virtualzx
[Gaussian] [已完结]模拟量子点受力之后禁带宽度的变化可以用高斯么？    ( 1 2 ) (10/1136) yaozihao31 2016-03-21 2016-03-25 08:51:57 by 陆云666
[Gaussian] [已完结]高斯09 怎样计算甲烷的红外和拉曼光谱 (5/2676) zhouyi-木木 2016-03-14 2016-03-25 07:53:18 by 枪下游魂
[Gaussian] [已完结]图中S2，S1是怎么得到的？ (8/2487) qinyuzhu5233 2011-07-23 2016-03-25 05:45:40 by huilovezhe
[Gaussian] [已完结]Gaussian 09 中溶剂化的荧光发射    ( 1 2 ) (QC强帖+2)(11/5193) daidai~ 2011-08-23 2016-03-24 17:07:23 by whupuppy
[Gaussian] [已完结]DNAN mechanism (0/247) 6309155 2016-03-24 2016-03-24 09:19:25 by 6309155
[Gaussian] [已完结]Rou for more than 48MB memory 怎么破？ (3/1672) 349818958 2015-04-16 2016-03-24 07:12:32 by Jesly521
[Gaussian] [已完结]请问高斯可以算量子点的禁带宽度么？ (0/781) yaozihao31 2016-03-23 2016-03-23 23:17:00 by yaozihao31
[Gaussian] [已完结][关贴]菜鸟请教如何固定二面角用高斯进行结构优化 (2/968) ztf3270898 2016-03-23 2016-03-23 22:18:40 by ztf3270898
[Gaussian] [已完结]优化激发态报错Atom specifications unexpectedly found in input stream (0/4066) Frank2517 2016-03-23 2016-03-23 21:39:26 by Frank2517
[Gaussian] [已完结]计算化合物电子云密度分布时如何指定原子电荷数 (0/685) guozinina 2016-03-23 2016-03-23 16:41:32 by guozinina
[Gaussian] [已完结]计算拉曼光学活性(ROA)报错Error termination in NtrErr (2/438) 挚爱紫金 2016-03-15 2016-03-22 09:30:40 by 挚爱紫金
[Gaussian] [已完结]关于高斯优化配合物结构问题 (6/3906) xja1830 2015-04-20 2016-03-21 10:44:56 by zl541165446
[Gaussian] [已完结]求助，过渡态找了很多遍老是找不到，大家帮我看看问题    ( 1 2 ) (13/1859) susanjj55 2016-03-18 2016-03-20 22:52:54 by virtualzx
[Gaussian] [已完结]单点能计算 (0/698) 6309155 2016-03-20 2016-03-20 15:56:15 by 6309155
[Gaussian] [已完结]gassian计算 G3方法 没有报错，但是算不下去了 (1/1126) 真心kkk 2015-10-12 2016-03-20 12:41:10 by zzr瑞
[Gaussian] [已完结]高斯计算中几种能量的区别 (8/6450) sunzhiguo 2011-07-04 2016-03-20 12:26:10 by 6309155
[Gaussian] [已完结]用Gaussian计算不同温度的激发态 (2/772) 红叶cq 2016-03-16 2016-03-20 08:28:59 by 156128305
[Linux应 ] [已完结]如何实现在windows下安装gaussian view, 通过windows 提交任务到linux计算？ (4/1778) xiayu1985 2016-03-16 2016-03-20 07:33:27 by xwnail2003
[Gaussian] [已完结]求助GaussView设置的问题 (1/649) lizongy 2016-03-19 2016-03-20 05:23:08 by qchem
[Linux应 ] [已完结]安装mkl 8.0的序列号问题 (0/591) ssyexing 2016-03-19 2016-03-19 16:40:02 by ssyexing
[Molpro/ ] [已完结]十万火急！！！！molpro安装问题？求高人指点 (0/671) zhaohuxian 2016-03-19 2016-03-19 10:58:59 by zhaohuxian
[Gaussian] [已完结]高斯优化求助！！！如何多步计算的问题 (5/1749) nanhuayu 2016-03-16 2016-03-18 20:46:40 by PTT
[Gaussian] [已完结]Gaussian计算后怎么找绝对能量 (6/1299) 斯文赫 2015-09-26 2016-03-18 07:15:09 by 斯文赫
[Gaussian] [已完结]高斯求助 (评阅+5) (0/288) yrjing1224 2016-03-17 2016-03-17 20:48:44 by yrjing1224
[Gaussian] [已完结][关贴]高斯频率分析 (0/201) younggood 2016-03-17 2016-03-17 16:33:49 by younggood
[Linux应 ] [已完结]计算结果出现permission denied 怎么解决？ (4/1272) Frank2517 2016-03-14 2016-03-17 16:14:18 by Frank2517
[Gaussian] [已完结]高斯计算偶极矩 (0/3618) gxzhaohui 2016-03-17 2016-03-17 11:56:10 by gxzhaohui
[Gaussian] [已完结]算体积 (0/226) 156128305 2016-03-16 2016-03-16 17:35:05 by 156128305
[已完结]请问怎样将MS中搭建的构形导入到高斯view中？ (1/815) 空心菜zkj 2016-03-16 2016-03-16 15:27:59 by jiewei
[Gaussian] [已完结]高斯算光敏化降解 (0/386) ll5207 2016-03-16 2016-03-16 15:07:27 by ll5207
[Gaussian] [已完结]怎样计算Huang−Rhys factors , Franck−Condon calculation (0/1152) 月下弦鸣 2016-03-15 2016-03-15 18:01:25 by 月下弦鸣
[Gaussian] [已完结][关贴]采用gaussian计算分子的sigma-profile（cosmo用） (1/1111) 992648352 2016-03-14 2016-03-15 15:37:07 by ax090318
[Gaussian] [已完结]Gaussian 09-A01计算NBO时总是出错，请教如何解决 (0/551) jinbei 2016-03-15 2016-03-15 11:18:39 by jinbei
[Gaussian] [已完结]Gaussian利用过渡态算出的活化能和CHEMKIN机理文件中的活化能有什么联系？ (0/644) 迪南 2016-03-15 2016-03-15 10:55:26 by 迪南
[其他] [已完结]哪位大神有关于Deutsch Simon Grover Shor等量子算法的资料 (1/884) 花草树木 2016-03-14 2016-03-14 22:23:28 by zcb586586
[Gaussian] [已完结][关贴]看到文献这里不太懂 homo-1lumo+1什么意思 (0/2932) 就是这个FEEL 2016-03-14 2016-03-14 17:00:48 by 就是这个FEEL
[Gaussian] [已完结]一个很菜鸟的问题：怎么确定模型物？ (1/386) fandicute 2016-03-09 2016-03-14 12:10:50 by g100622
[Multiwfn] [已完结]分子轨道显示时ISOVALUES的单位    ( 1 2 3 ) (21/2506) jiangning198511 2014-07-23 2016-03-14 12:01:15 by mixiao777
[Gaussian] [已完结]优化激发态总是不收敛，寻找激发态的过渡态求经验 (5/1110) jiangxia0909 2016-03-11 2016-03-14 09:55:36 by jiangxia0909
[Gaussian] [已完结][关贴]求助：谁知道这个值是怎么计算得到的，用高斯可以计算吗？ (2/672) 刘雨辰1003 2016-03-13 2016-03-13 23:09:29 by 刘雨辰1003
[量化新手 ] [已完结]请教过渡金属铜的有机配位物计算时基组的选择 (3/1187) TheMatrix 2016-03-12 2016-03-13 15:10:50 by TheMatrix
[Gaussian] [已完结]关于有效势 (3/834) exabyss916 2016-03-11 2016-03-12 10:47:57 by exabyss916
[Gaussian] [已完结]怎样用高斯软件计算远红外波段的吸收光谱 (1/746) mickey2014 2016-03-04 2016-03-12 04:49:58 by tanyan7788
[HyperCh ] [已完结]各位高手帮忙，为什么Hyperchem 从头算法进行单点计算，每到一半就提示gauss崩溃啊 (1/631) wheat1979 2016-02-10 2016-03-11 20:51:03 by janet466158
[Gaussian] [已完结]关于G4 方法走IRC出错，大家用过此种方法吗？ (2/682) susanjj55 2016-03-11 2016-03-11 18:05:26 by w824194485
[其他] [已完结]如何理解量子力学基础中的superposition概念？ (5/1120) 飘摇无眠 2016-03-10 2016-03-11 16:01:16 by 飘摇无眠
[Gaussian] [已完结][关贴]如何计算分子链中每个原子的带电量？ (0/360) fyc801 2016-03-11 2016-03-11 15:35:44 by fyc801
[Gaussian] [已完结]溶剂化效应老出现502错误 (6/1479) younggood 2016-03-09 2016-03-11 08:38:54 by younggood
[量化图形 ] [已完结]为什么AIMALL主页打不开呀 (0/362) yuanyongna 2016-03-10 2016-03-10 10:38:16 by yuanyongna
[Gaussian] [已完结]CBS出错 (0/349) w824194485 2016-03-10 2016-03-10 09:35:09 by w824194485
[Gaussian] [已完结]GaussView5求助 (4/1182) floodsea 2016-03-09 2016-03-09 15:11:49 by floodsea
[Gaussian] [已完结]f-type polarization functions (ζ = 1.050) 基组在高斯中如何定义呢？ (2/484) jiangxia0909 2016-03-07 2016-03-09 12:17:50 by 枪下游魂
[Gaussian] [已完结]在基态基础上，同样机组+TD优化了激发态结构，可是出来的fchk文件里坐标系有变化 (2/596) daisyluna 2016-03-08 2016-03-09 11:09:08 by 枪下游魂
[Gaussian] [已完结]GaussianView画ESP图问题 (4/4575) xllifan 2013-12-02 2016-03-09 08:53:15 by 小妹崽520
[Gaussian] [已完结]请问一下搞计算的谁有Gaussian09的D版本，就是有内置NBO的 (4/1085) 搞科研的小蕾 2016-03-06 2016-03-08 00:31:28 by lvxinyuabc
[Gaussian] [已完结][关贴]请求帮助：用B3LYP和MP2优化带两个负电荷的小分子，优化完的结构差别很大 (1/403) 89757之永远 2016-03-07 2016-03-07 19:18:09 by yongma2008
[其他] [已完结]国内做分子Auger过程的有哪些团队？ (0/298) mylongphy 2016-03-07 2016-03-07 17:09:27 by mylongphy
[Gaussian] [已完结]高斯计算失败 (3/589) 茶新味sweet 2016-03-05 2016-03-07 11:08:08 by 茶新味sweet
[Gaussian] [已完结]高斯l9999出错，求助大神!    ( 1 2 ) (11/3022) wxc19871115 2016-03-05 2016-03-07 08:37:53 by jimsmart
[Gaussian] [已完结]求《G98W程序使用入门》清华大学版 (3/587) hb2010 2015-12-31 2016-03-07 08:36:32 by Shaco
[其他] [已完结]问个关于电子云的简单问题    ( 1 2 ) (14/2026) xuzhenxxzz 2015-01-26 2016-03-07 06:22:34 by 沉香虫儿
[Gaussian] [已完结]请问硫酸根自由基(SO4.-)的自旋多重度 (6/1947) 21018060 2016-03-06 2016-03-06 22:09:18 by ptf6
[Gaussian] [已完结]荧光 (0/255) 我的愿望精灵 2016-03-05 2016-03-05 21:20:22 by 我的愿望精灵
[Gaussian] [已完结]磷光计算 (4/1344) jiangxia0909 2015-09-04 2016-03-05 19:47:11 by 老友狗狗
[Gaussian] [已完结]氢键怎么设置 (8/1659) sofia7821 2016-03-02 2016-03-04 12:55:22 by yongleli
[NBO/AIM] [已完结]哪位大神有D版本的NBO，我想请教一下delete 功能怎么用 (0/320) 搞科研的小蕾 2016-03-04 2016-03-04 10:01:31 by 搞科研的小蕾
[其他] [已完结][关贴]material studio DMOL3优化后分子图如何导出？ (0/622) 兔小虚 2016-03-03 2016-03-03 21:55:23 by 兔小虚
[Gaussian] [已完结]求助高斯 Gaussian 加电场field=read后出错 (2/1203) zheyi-1984 2013-05-27 2016-03-03 18:22:19 by 淡在风中的云
[Gaussian] [已完结]如何判断是scf不收敛还是几何优化不收敛？ (1/2712) dxyan 2016-02-11 2016-03-03 17:42:56 by yongleli
[Gaussian] [已完结]the σ-symmetric lone pair orbital 和 the π-symmetric unoccupied orbital (1/278) yxdmjl 2016-02-19 2016-03-03 17:29:43 by yongleli
[量化新手 ] [已完结]SF6和NH3，NClH2,NFH3分子相互作用的相关知识点，不太懂 (2/678) woshissj 2016-03-02 2016-03-03 17:19:54 by yongleli
[Gaussian] [已完结]关于零点能校正 (1/3026) 计算化学新人 2016-03-01 2016-03-03 12:42:42 by yongleli
[其他] [已完结]Dmol3计算问题 (2/499) 孙德章 2016-03-02 2016-03-03 11:19:00 by 孙德章
[Gaussian] [已完结]高斯09优化中途终止计算，log文件提示内存问题 (5/2205) jinbei 2016-02-20 2016-03-03 11:15:25 by 胡五
[Gaussian] [已完结]求大神推荐做计算服务器配置 (9/1496) 袁文凯GRRM 2016-02-19 2016-03-03 11:11:14 by 1364409132
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