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[热点] 情人节自我反思:在爱情中有过遗憾吗? 瞬息宇宙 2026-02-22 刚刚
[量化图形 ] [已完结]平均局部离子化能的图做法    ( 1 2 3 ) (20/1812) 海芝蓝 2016-05-05 2017-05-07 06:20:44 by 今天回家
[量化新手 ] 投票:  【调查】各位计算量子化学同仁,你们所处的科研环境是怎样的?    ( 1 2 3 4 ) (评阅+3) (31/4498) yjcmwgk 2010-08-29 2017-05-06 14:24:44 by lovetyphoon
[Gaussian] [已完结]请问高斯能将分子放在周期体系中优化吗 (2/599) h840473807 2017-05-05 2017-05-06 07:07:16 by h840473807
[Gaussian] [已完结]单点能的一些新手问题 (3/1885) 791618275 2017-05-05 2017-05-05 18:40:55 by Yan_Jordan
[Gaussian] [已完结]激发三重态计算差别很大 (4/897) 森森的脑海里 2017-05-05 2017-05-05 16:53:19 by 森森的脑海里
[Gaussian] [已完结]有木有大神介绍本关于高斯计算过渡态的书籍 (6/1327) 1534831173 2017-04-27 2017-05-05 13:48:49 by 1534831173
[文章故事] 迷茫期,求助 (2/607) amber_sasa 2017-05-02 2017-05-05 09:13:24 by amber_sasa
[Gaussian] [已完结]有机光电材料的量子计算如何入门? (1/1090) hjlhebei 2017-05-03 2017-05-05 08:06:25 by 122ybb
[Gaussian] 优化后苯出现在双键 (4/796) njtu113 2017-05-03 2017-05-05 07:50:46 by njtu113
[Turbomo ] 请教orca4.0在win7下如何实现并行计算 (36/2859) yuanwei0007 2017-05-04 2017-05-04 14:40:16 by yuanwei0007
[Gaussian] [已完结]量化计算!菜鸟求解! (3/459) 蓝天飞翔 2017-05-03 2017-05-04 08:33:52 by 蓝天飞翔
[量化新手 ] [已完结]用高斯选取几种有侧链的氨基酸和金属离子作用 (0/305) 15730307332 2017-05-03 2017-05-03 20:31:12 by 15730307332
[其他] [已完结]如何计算单原子能级 (0/951) ljf123- 2017-05-03 2017-05-03 16:49:04 by ljf123-
[Molpro/ ] [已完结]molpro怎么优化激发态显示溶剂模型 (2/1110) zhq32100 2017-05-03 2017-05-03 16:30:24 by zhq32100
[Gaussian] 物质能否稳定存在 (10/1026) 请叫我呼呼呼 2017-04-30 2017-05-03 16:17:12 by zhaiyu_jlu
[其他] 副高通过,散金贴发在本版聚聚人气吧    ( 1 2 3 4 5 6 .. 11 ) (514/7102) Jasminer 2016-11-25 2017-05-03 14:33:12 by ljf123-
[Gaussian] [已完结]求助关于BP97D计算方法。 (6/1145) caoss 2017-04-27 2017-05-03 14:29:09 by caoss
[Gaussian] [已完结]请问交一个作业,是用16核2.1GHz的E5-2683 v4快,还是用8核3.2GHz的E5-2667 v4 快? (2/4322) 幸福男人 2017-05-02 2017-05-03 07:05:16 by qchem
[Gaussian] [已完结]高斯能对固态金属进行优化和单点能计算 (1/706) h840473807 2017-04-30 2017-05-02 21:10:37 by RUCCHEM
[量化图形 ] [已完结][关贴]原子距离的标注 (1/456) 水合二氧化硅 2017-05-01 2017-05-02 16:41:38 by Yan_Jordan
[Turbomo ] [已完结][关贴]sigma曲线的绘制 (0/964) 水合二氧化硅 2017-05-01 2017-05-02 07:00:57 by CVN16
[Molpro/ ] [已完结]用molpro在ccsd(t)下优化结构出现问题,算不动 (1/1968) miblyf 2017-02-24 2017-05-02 04:12:37 by 121099
[Molpro/ ] [已完结]insufficient overlap错误 (3/3394) luqing6879 2013-10-08 2017-05-02 03:45:45 by 121099
[Gaussian] [已完结]Gaussian09怎么输出计算体系所对用的哈密顿量H (3/531) 785524519 2017-04-29 2017-05-01 08:59:06 by 785524519
[Gaussian] [已完结]高斯优化用oniom后还能调节优化步长吗 (0/430) h840473807 2017-04-28 2017-04-30 13:07:15 by h840473807
[Gaussian] [已完结]putty连接Linux怎样在退出putty时不终止运算 (7/1576) h840473807 2017-04-24 2017-04-29 22:45:06 by h840473807
[Multiwfn] [已完结]把高斯文件转换成wfn格式 (4/4297) 6309155 2016-05-03 2017-04-29 08:36:52 by 今天回家
[其他] [已完结]求泛函理论知识 (0/265) 研预备 2017-04-28 2017-04-28 20:10:55 by 研预备
[其他] [已完结]求助多价阴离子的稳定性问题 (0/438) 王丫丫8289 2017-04-27 2017-04-27 20:19:24 by 王丫丫8289
[Turbomo ] [已完结]请教一个orca的问题 (0/468) 顾跃凤 2017-04-27 2017-04-27 14:08:24 by 顾跃凤
[Gaussian] [已完结]如何计算分子间相互作用势 (1/657) 呆呆小媛 2014-09-20 2017-04-27 11:11:25 by 顾跃凤
[Gaussian] [已完结][关贴]优化过渡态出现了两个负频    ( 1 2 ) (10/1148) wittymadder 2017-04-23 2017-04-27 11:11:23 by wittymadder
[Gaussian] [已完结]高斯l9999错误 不收敛怎么办?(有图有真相,大家帮看看)    ( 1 2 3 4 ) (31/7677) oyljw 2013-03-05 2017-04-27 08:29:01 by FRYM
[其他] 有没有硕士毕业要找工作的    ( 1 2 3 ) (102/2734) qchem 2017-04-22 2017-04-26 23:32:47 by chejiacun
[Gaussian] [已完结]高斯构型优化计算默认的压力为多少? (4/899) 挚爱紫金 2017-04-24 2017-04-26 20:02:56 by 小虫吃大树
[Gaussian] [已完结]Linux/Unix 和windows平台问题 (4/846) 791618275 2017-04-26 2017-04-26 17:21:52 by yiranfengbai
[其他] 台大的量子化学课,提供有影音文件 (6/1242) cavediger 2017-03-23 2017-04-26 17:12:07 by 左小挚
[NBO/AIM] [已完结]求助electron binding energy的计算 (1/645) yyuan8658 2017-01-31 2017-04-26 16:21:25 by pattochang
[Gaussian] gaussian16单点能计算后,可视化spin-density distribution问题 (5/2111) ljzhou86 2017-04-05 2017-04-26 13:47:29 by 含能材料
[量化新手 ] [已完结]怎么用origin将峰图倒过来? (7/4628) 张小帅考研 2017-04-26 2017-04-26 11:41:59 by 张小帅考研
[其他] [已完结]用紫外吸收波长计算分子尺寸的公式 (0/583) yzl_anal 2017-04-26 2017-04-26 10:27:53 by yzl_anal
[Gaussian] [已完结]求助!高斯如何算溶剂的溶剂化自由能 (0/768) lqlsbl 2017-04-26 2017-04-26 10:14:25 by lqlsbl
[Linux应 ] [已完结]Linux系统下生成chk文件 (1/2945) 墨客-welon 2017-04-25 2017-04-25 15:39:29 by Yan_Jordan
[Gaussian] 【求助】高斯09 激发态过渡态问题 (9/2412) xuefangyu09 2011-03-03 2017-04-25 14:56:25 by 浅笑安然sq
[量化新手 ] [已完结]如果通过笛卡尔坐标确定分子点群? (8/1411) luqing6879 2015-12-08 2017-04-25 14:14:46 by 燕飞晴空
[Gaussian] [已完结]有偿求助显式溶液光谱计算方法 (1/245) ra2ghgzh 2017-04-17 2017-04-25 10:35:48 by ra2ghgzh
[Gaussian] [已完结]高斯溶剂化效应求助 (3/1601) 小四黑906 2017-03-09 2017-04-24 21:51:06 by 小四黑906
[Gaussian] [已完结]求助,分子优化中,力常数减小方向与能量减小方向相反,下一步该怎样进行 (9/1327) h840473807 2017-04-23 2017-04-23 19:26:42 by h840473807
[Gaussian] [已完结]计算溶剂效应,如:苯甲腈,G09默认的没有这个溶剂,输入文件该如何设定啊? (4/1038) 18235149572 2017-04-21 2017-04-23 14:59:59 by 18235149572
[其他] [已完结]求助!Ms里DMol3算COSMO的小问题 (0/579) lqlsbl 2017-04-21 2017-04-23 09:07:50 by lqlsbl
[Gaussian] [已完结]如何在gaussview中画出结构 (2/4204) xnfg007 2017-04-22 2017-04-22 16:31:31 by 122ybb
[Gaussian] [已完结]HUZINAGA BASIS SET基组网站 (0/414) 梦幻情缘 2017-04-21 2017-04-21 11:22:32 by 梦幻情缘
[Gaussian] [已完结]怎么才能确保Mulliken spin densities是对的? (5/1239) JAZZME 2017-04-20 2017-04-21 10:00:58 by xytk04
[量化图形 ] [已完结]如何得到图中的Spin density (4/1672) 吒吒 2017-04-05 2017-04-20 21:26:38 by 吒吒
[Gaussian] [已完结]中间产物和过渡态的优化 (5/1453) 史银婷 2017-04-14 2017-04-20 17:35:09 by 18235149572
[量化新手 ] [已完结]MS晶胞优化 (1/1431) htt11030226 2016-08-12 2017-04-20 12:11:07 by island87
[Gaussian] [已完结]我用小基组优化出的过渡态和产物,用大基组算能量,可是产物能量比过渡态还高。 (4/1074) JAZZME 2017-04-15 2017-04-20 08:53:57 by JAZZME
[量化新手 ] [已完结]计算弱相互作用的分子搭建 (6/1089) chemdeer 2017-04-17 2017-04-20 00:25:12 by chemdeer
[Gaussian] [已完结]解离能怎么做    ( 1 2 ) (13/3149) 初衷。 2017-04-18 2017-04-19 19:06:37 by 初衷。
[Gaussian] [已完结]gaussian间硝基甲苯结构怎么书写。 (4/1028) 倪倪倪子 2017-04-19 2017-04-19 14:27:57 by 倪倪倪子
[Gaussian] 优化过渡态最后结构变成了反应物/产物 (26/2217) wittymadder 2017-04-14 2017-04-19 08:03:11 by hakuna
[Gaussian] 来来来,大家一起做量化!    ( 1 2 3 4 5 ) (210/5274) 含能材料 2017-04-07 2017-04-19 06:19:00 by tigeryihu
[Gaussian] [已完结]求助 (0/306) keke2017 2017-04-18 2017-04-18 19:42:27 by keke2017
[Multiwfn] 分子间轨道重叠的图形显示和计算 (19/5894) sobereva 2012-10-01 2017-04-18 18:14:03 by nefuscf
[Gaussian] [已完结]配合物的理论计算 (2/1232) xnfg007 2017-04-17 2017-04-18 16:14:33 by 含能材料
[其他] [已完结]化学键的力常数如何获得    ( 1 2 ) (17/5741) liuyusuc 2011-06-09 2017-04-18 06:26:37 by 独孤立啊
[Gaussian] [已完结]计算molecular dynamics (MD)时如何设置速度 (2/1067) lixiaona158 2014-03-11 2017-04-18 04:52:59 by liujodan
[其他] [已完结]怎样分析XRD图 (0/445) yzl_anal 2017-04-17 2017-04-17 20:49:17 by yzl_anal
[Gaussian] gaussian计算非谐性出错Error: segmentation violation, (4/2482) xixi1007 2017-04-12 2017-04-17 20:27:08 by gengxin60
[Gaussian] [已完结]激发态求助 (4/649) 森森的脑海里 2017-04-16 2017-04-17 20:21:09 by 森森的脑海里
[Gaussian] [已完结]高斯计算中泛函的选择 (2/2994) _xuxia 2017-04-17 2017-04-17 19:52:05 by Yan_Jordan
[Gaussian] [已完结]请问,如下图中的电子密度转移图是怎么做出来的 (2/1075) yeahhanpei 2017-04-17 2017-04-17 14:39:53 by zhou2009
[Gaussian] 【求助】配合物磁性理论计算 (2/850) ydtangl 2011-03-05 2017-04-17 13:20:28 by ydtangl
[Gaussian] 用高斯能否区分竞争吸附和协同吸附??? (4/737) 半截烟洋洋 2013-07-07 2017-04-16 16:59:12 by 谢忆19950814
[Gaussian] [已完结]分子中N原子质子化后,偶极矩增大原因? (0/624) 学员O9nP0G 2017-04-16 2017-04-16 16:08:34 by zww168
[其他] [已完结]文章求助 (2/352) 18304622290 2017-04-14 2017-04-16 12:12:52 by 18304622290
[Gaussian] [已完结]!!! (2/539) Linda----Tu 2017-04-14 2017-04-16 08:58:54 by zhlee-ustc
[Gaussian] [已完结]关于用高斯软件计算间二甲苯的性质 (1/876) 默默耕耘 2017-04-15 2017-04-15 22:09:44 by scfslyzkf
[Gaussian] [已完结]gaussian计算过渡金属原子 (3/1642) 王巅王巅 2017-04-12 2017-04-15 07:36:11 by 王巅王巅
[量化图形 ] [已完结]VMD软件包 (1/1581) 娜娜- 2017-04-10 2017-04-14 22:00:30 by czyzsu
[Gaussian] [已完结]热力学校正的熵效应不准?要用气相电子能量? (4/1092) haoguoyu 2017-04-07 2017-04-14 17:02:18 by 小磊磊爱无机
[HyperCh ] [已完结]HyperChem怎么模拟主客体分子之间的氢键 (1/965) fengspring 2015-08-04 2017-04-14 14:45:53 by 浅浅_蓝色
[Multiwfn] [已完结]LBO bond order (0/879) 小热胖胖 2017-04-14 2017-04-14 14:45:06 by 小热胖胖
[Gaussian] [已完结]高斯计算中,B3lyp泛函和pbepbe泛函在分子计算中具体有哪些不同? (0/1279) _xuxia 2017-04-14 2017-04-14 11:54:14 by _xuxia
[其他] 求助 (0/199) 空间 2017-04-13 2017-04-14 08:46:48 by 空间
[量化新手 ] [已完结]新手求助:按照讲义进行弛豫以后,为什么改变了晶体方向? (7/1148) Crystal2 2017-03-22 2017-04-14 08:11:19 by Crystal2
[Gaussian] [已完结]gaussview的问题 (7/879) grayjzr 2017-04-13 2017-04-13 21:10:00 by grayjzr
[Gaussian] [已完结]入门学者、求Gaussian03 (2/658) 利剑刺向黑暗 2017-04-10 2017-04-13 19:38:41 by 玉=石头
[Gaussian] Gaussian 03分子中两个原子核振动可达到的最小距离是多少? (0/257) 独孤立啊 2017-04-13 2017-04-13 19:13:46 by 独孤立啊
[Gaussian] [已完结]分子激发态,这个图代表什么意思? (5/1358) 王巅王巅 2017-03-31 2017-04-13 18:01:09 by beefly
[Gamess/ ] [已完结]新手求助使用gamess做初猜 (4/858) cherish萌儿 2017-04-10 2017-04-13 08:35:06 by paramecium86
[Gaussian] [已完结]高斯优化过渡态 (1/754) liuhongfri 2017-04-12 2017-04-12 22:01:53 by 122ybb
[Gaussian] [已完结]新手金币不多 求助各位大哥大姐了 (2/271) 詹姆斯鸣人 2017-04-11 2017-04-12 13:53:21 by 詹姆斯鸣人
[Gaussian] 这有个GAUSSIAN C01的编译和测试的详细介绍 (1/497) hakuna 2017-04-04 2017-04-12 06:23:38 by qchem
[Gaussian] [已完结]卡在L906 (1/557) 含能材料 2017-04-11 2017-04-11 21:57:54 by Yan_Jordan
[Gaussian] 做反应机理的时候应该用哪个能量呢? (0/460) 辉哥哥啊 2017-04-10 2017-04-10 15:29:31 by 辉哥哥啊
[其他] [已完结]求经典最小二乘法(CLS)matlab程序代码 (1/1226) Lily621 2017-04-10 2017-04-10 15:01:09 by Lily621
[其他] Gaussview+Gaussian、Molpro, Gamess, AcesII, Q-Chem, NWChem,VASP,DMol,PWSCF (1/1017) shuligaoshou 2017-03-01 2017-04-10 11:11:46 by rjrj1107
[Gaussian] [已完结]过渡态求助,欢迎大家提出宝贵的建议 (0/316) smilenfree 2017-04-10 2017-04-10 10:20:47 by smilenfree
[Gaussian] 请问如何计算分子的电子云分布? (1/2316) 苏格拉底哲理 2017-04-09 2017-04-10 09:56:10 by 胖次超人
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