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[热点] 溴的反应液脱色 18232227466 2026-01-18 刚刚
[Gaussian] [已完结]求助高斯09 LINIUX版， (3/689) 心向阳 2015-02-04 2015-03-01 09:11:08 by 心向阳
[Gaussian] 计算溶剂化能用SMD模型时的关键词 (0/379) 313588908 2015-02-28 2015-02-28 15:35:15 by 313588908
[Gaussian] TD计算的问题 (5/661) 绍敏郡主 2015-02-27 2015-02-28 08:15:48 by 阿Q~~
[Gaussian] [已完结]CH4与NO2反应的微观机理及动力学性质的理论研究 (1/547) ztl19780124 2015-01-05 2015-02-27 17:57:33 by lxp15
[Gaussian] [已完结]求助：利用G09中的CASSCF计算离子基态的问题 (6/1046) suosuosky 2013-01-14 2015-02-27 16:27:50 by dreamyeye
[Gaussian] [已完结]苯酚自由基进行几何优化，直接形成碳氧双键怎么办？    ( 1 2 ) (10/1445) lj900911 2015-02-21 2015-02-26 23:14:45 by virtualzx
[量化新手 ] [已完结]能带带隙带影响因素相关文献 (1/1733) Sleepybird 2014-12-05 2015-02-23 20:23:09 by fanuq
[Gaussian] [已完结]求个g09d01版安装子目录tests内的例子文件 (0/302) nilll 2015-02-22 2015-02-22 15:01:49 by nilll
[其他] 隧道控制效应化学反应 (13/2204) nnipp 2011-12-07 2015-02-21 11:11:16 by lightjcn
[Gaussian] 【求助】为什么使用readisotopes时老是出现2070错误？    ( 1 2 ) (12/2234) 20928140 2010-10-10 2015-02-18 09:54:09 by 奇丽恩典
[Gaussian] [已完结]请教虫虫们：我分配了50G的内存，gaussian报错…… (3/932) 一棵草12 2015-02-16 2015-02-17 21:37:26 by qchem
[Gaussian] [已完结][关贴]反应势能图里面的 stationary point 是怎么得到的？用高斯软件QST2方法可以计算吗？ (0/1301) Hey-Jude 2015-02-16 2015-02-16 14:34:59 by Hey-Jude
[Gaussian] [已完结]新手求助...关于几何优化 (7/758) riverskycity 2015-02-14 2015-02-16 12:54:07 by lsj3009
[HyperCh ] [已完结]求助用hyperchem进行构象搜索的问题    ( 1 2 ) (10/3147) kongfandong 2013-05-23 2015-02-15 10:53:33 by 砂纸
[Turbomo ] [已完结]跪求ORCA软件 (4/1556) szhshuan 2015-02-11 2015-02-13 10:41:35 by jiangning198511
[Gaussian] [已完结]急求急求解决一个问题，非常感谢大家 (1/403) 雾溪之魅 2015-02-11 2015-02-13 09:33:21 by gauss98
[量化新手 ] [已完结][关贴]lanl2dz和lanl2dzp基组问题 (0/715) 温柔一刀5900 2015-02-13 2015-02-13 08:24:46 by 温柔一刀5900
[Gaussian] 计算双分子吸附，Virial ratio是否需要考虑 (30/1098) brothers 2015-01-13 2015-02-12 14:59:11 by ltmear
[Gaussian] [已完结]急急急！什么三原子体系的过渡态是直线型的，产物是弯曲（bending）或者环状？ (2/350) jingfuqiang 2015-02-10 2015-02-12 10:37:25 by jingfuqiang
[Gaussian] [已完结]计算频率时的hessian在out里输出吗？ (2/304) domilar 2015-02-12 2015-02-12 10:22:53 by domilar
[其他] 看看你用的软件里都有哪些明尼苏达 (1/509) hakuna 2015-02-11 2015-02-11 18:39:07 by 沧__海
[Gaussian] [已完结]小基组6-311gd 可以正常把分子优化出来，可是用6-31+G(d,p)一直是出现错误，求助 (3/1198) 吴强hunter 2015-02-07 2015-02-11 06:49:27 by zhangmt
[Gaussian] [已完结]请问如何分析过渡态在NBO优化后分子轨道断裂与成键的关系 (3/811) 水下的游离 2015-01-30 2015-02-11 01:51:38 by 水下的游离
[Gaussian] [已完结][关贴]求助GAUSSIAN 09 LINUX版 32位 (0/289) 心向阳 2015-02-10 2015-02-10 20:35:05 by 心向阳
[Turbomo ] [已完结]手册中Spin-Orbit Coupling Operator (0/746) blueybz 2015-02-10 2015-02-10 12:12:39 by blueybz
[Turbomo ] [已完结][关贴]急求！！请大侠帮忙计算自旋交换常数，感激不尽！！ (4/784) dog432 2015-01-22 2015-02-10 12:07:05 by blueybz
[量化新手 ] [已完结]请教 (0/228) sixiluobo 2015-02-10 2015-02-10 09:19:01 by sixiluobo
[Linux应 ] [已完结]polyrate 安装完成了，怎么运行啊 (1/956) shaserena 2015-01-07 2015-02-09 21:41:08 by hunter_chen
[Gaussian] [已完结]关于MC-QCISD的求助 (1/532) liangshash 2011-07-06 2015-02-09 19:03:59 by hxzyl
[Gaussian] [已完结]IRC (4/1047) lmingshu 2012-12-18 2015-02-08 22:00:49 by bittersmile
[Gaussian] [已完结]新手求助 (2/478) 踏雪无痕123 2015-02-04 2015-02-08 09:06:41 by 小范范1989
[NBO/AIM] [已完结]NBO计算结果中二阶微扰能的取值问题 (1/940) 逸苡 2015-01-07 2015-02-07 14:16:45 by kaysy18150
[Gaussian] [已完结]orbital dependent correlation 准确定义是什么？ (0/182) 雪狼乖乖 2015-02-07 2015-02-07 10:36:33 by 雪狼乖乖
[量化新手 ] [已完结]linux服务前环境下用G09做opt和freq计算报错，好像是内存问题，求各位帮助。 (9/1457) xiaobogaga 2015-02-04 2015-02-07 09:08:17 by qchem
[Gamess/ ] [已完结]跪求大神指导如何用gamess限制点群 (2/572) jthan 2015-02-05 2015-02-06 23:59:44 by beefly
[Gaussian] 【求助】我根据网上例子做练习，为什么结果出错 (4/486) 骑士——老爷 2015-02-05 2015-02-06 09:23:31 by 骑士——老爷
[Gaussian] [已完结][关贴]寻找过渡态却总是直接获得了产物结构怎么办? (5/624) hongsemenghuan 2015-02-04 2015-02-06 07:54:17 by hongsemenghuan
[Gaussian] 【求助】gaussian03 error2070    ( 1 2 ) (10/5316) xiaoyingw 2011-03-16 2015-02-06 05:45:38 by 带头大哥777
[Gaussian] [已完结]关于苯环上小分子丢失计算问题 (2/422) monica璐 2015-02-04 2015-02-05 17:30:55 by monica璐
[其他] [已完结]请问，谁有DOIT（dynamics of instanton tunnelling），麻烦给发一份！ (0/211) jingfuqiang 2015-02-05 2015-02-05 14:44:04 by jingfuqiang
[其他] [已完结]键能计算 (0/416) 么么孙 2015-02-05 2015-02-05 11:42:50 by 么么孙
[Gaussian] 高斯计算中的TZVP是什么基矢？ (0/1393) 小范范1989 2015-02-05 2015-02-05 11:15:26 by 小范范1989
[ADF/Dal ] [已完结]ADF计算中基集的使用 (1/534) shasha87 2015-02-04 2015-02-04 23:59:51 by beefly
[Gaussian] [已完结]HOMO LUMO电子云分布情况能否量化？ (5/1331) 法官liu 2015-02-01 2015-02-04 21:40:15 by zhou2009
[量化新手 ] [已完结]SC2激发态的平均键长 (0/234) shangjinghao 2015-02-04 2015-02-04 20:40:03 by shangjinghao
[Gaussian] 我运行几个简单例子为什么发生错误 (2/320) 带头大哥777 2015-02-04 2015-02-04 15:03:42 by 小范范1989
[Linux应 ] [已完结]怎么在机群上写g09的脚本？ (3/697) 顾悠然 2015-02-02 2015-02-04 11:07:51 by 未岸亡灵
[文章故事] [已完结]是single-state mechanism (SSM)还是two-state reactivity (TSR) mechanism，怎么区分 (0/558) 怡飘的云彩 2015-02-03 2015-02-03 18:26:01 by 怡飘的云彩
[Multiwfn] [已完结]态密度问题 (1/775) kuyen 2015-02-02 2015-02-03 05:56:37 by kuyen
[Gaussian] [已完结][关贴]C-H解离能（DBE)计算求助 (0/594) dong5391 2015-02-02 2015-02-02 22:27:11 by dong5391
[Molpro/ ] [已完结]用MOLCAS优化H2O2固定键长的结构时出错 (3/953) 小猪女魔头 2014-04-22 2015-02-02 18:21:25 by 星星Yo
[Gaussian] 【求助】GaussView 3.0 (14/3272) cqu007 2010-12-10 2015-02-02 17:08:02 by cqu007
[Gaussian] [已完结]求助一个关于势能面扫描的问题 (5/1187) chu5263821 2015-02-01 2015-02-02 15:30:20 by chu5263821
[Gaussian] [已完结]高斯虚频和收敛问题请教 (2/572) dong5391 2015-02-01 2015-02-02 10:58:56 by 小范范1989
[Gaussian] [已完结]帮忙分析一下这个分子的HOMO轨道中的电子分布情况！ (0/374) linyanglin 2015-02-02 2015-02-02 10:49:29 by linyanglin
[Gaussian] [已完结]Gaussion和chemoffice连接输入的问题 (1/1250) 549536348 2011-09-22 2015-02-02 08:25:59 by bobhy
[量化新手 ] [已完结]什么是 partial charge distribution near the fermi energy? (4/779) shaocairu 2013-11-21 2015-02-02 06:57:30 by 嘻嘻哈哈yuan
[Gaussian] [已完结][关贴]GAUSSIAN 能计算在常温下是固体的有机物的C-H键的解离能吗 (2/619) dong5391 2015-02-01 2015-02-02 00:37:59 by 飞行鸟
[Gaussian] l103 (0/651) liushoukun 2015-02-01 2015-02-01 22:09:23 by liushoukun
[Gaussian] [已完结]团簇模型问题 (2/732) lastzealot 2015-02-01 2015-02-01 14:51:29 by lastzealot
[Gaussian] 从安装包里怎么查看GAUSSIAN的版本信息 (4/2189) cavediger 2015-01-29 2015-01-31 22:17:01 by cavediger
[Gaussian] [已完结]高斯计算出了化合物的基态轨道图和吸收光谱，有些数据不会在out文件里面找 (8/1200) zyxr 2015-01-29 2015-01-31 19:45:51 by zyxr
[其他] [已完结][关贴]Guassian 计算化合物的ord 值 求助 (0/339) wangkaibo123 2015-01-31 2015-01-31 09:48:20 by wangkaibo123
[Gaussian] [已完结]计算晶体结构的化学位移 (0/287) zrcrong 2015-01-31 2015-01-31 06:42:08 by zrcrong
[量化图形 ] [已完结]molden软件如何读入分子坐标信息 (0/618) 羊羊甜点屋0 2015-01-30 2015-01-30 19:40:49 by 羊羊甜点屋0
[Gaussian] 急急急！请问大家，有人做过三原子分子bending过渡态的吗？ (0/212) jingfuqiang 2015-01-30 2015-01-30 14:56:28 by jingfuqiang
[Gaussian] [已完结]怎么设置使高斯计算生成的文件是chk或fchk？如何画homo lumo图？ (4/3018) 丁小凡 2015-01-26 2015-01-30 08:42:34 by 小范范1989
[Gaussian] [已完结]帮我计算一下，这个gjf文件，急着用，计算机最近坏了 (6/969) zy54382 2015-01-27 2015-01-30 08:07:31 by gauss98
[量化新手 ] 哪个软件可以计算分子中个原子的范德华半径 (4/709) adamm 2015-01-29 2015-01-30 08:00:32 by adamm
[量化新手 ] [已完结]过渡态的能垒异常 (0/952) kyuan8890 2015-01-29 2015-01-29 20:58:09 by kyuan8890
[Gaussian] 【求助】用Gaussian进行结构优化 (19/3900) nww346 2010-11-17 2015-01-29 19:23:01 by yaobo2046
[Gaussian] [已完结]模拟荧光光谱出错，求助！~~~~~    ( 1 2 ) (14/1874) 262413748 2014-07-07 2015-01-29 14:31:48 by ziyourufeng
[Gaussian] [已完结]急求gaussian03安装包 (7/2263) 丁小凡 2015-01-21 2015-01-28 09:12:10 by 丁小凡
[其他] [已完结]自旋密度(spin density)的数值大小能反应出什么问题 (1/1783) shanghai0401 2015-01-28 2015-01-28 09:04:44 by quantumor
[Gaussian] [已完结]gauss算基态和激发态有什么区别 (1/1499) 122ybb 2015-01-26 2015-01-28 08:53:23 by 计算化学新人
[已完结]碳纳米管的问题 (0/311) 烟波重叠 2015-01-28 2015-01-28 08:44:03 by 烟波重叠
[Gaussian] 高斯中的PBE0泛函 (33/8434) oyezzy 2014-04-28 2015-01-28 06:59:54 by xwnail2003
[量化新手 ] [已完结]如何通过量化计算所得到的反应能垒估算，在一定温度下的反应速率 (5/1704) fanhongxiang 2014-10-31 2015-01-28 05:52:40 by fanhongxiang
[Gaussian] [已完结]关于二级微扰稳定化能的问题 (4/998) lishiyi0626 2015-01-21 2015-01-27 23:02:37 by wbf3ng
[Gaussian] [已完结][关贴]怎么使用高斯计算C-H键的解离能时与实验值差了几十KJ/mol (1/1032) dong5391 2015-01-27 2015-01-27 23:01:42 by wbf3ng
[Gaussian] [已完结]有关CAM-DFT方法 (3/614) 清风凌云007 2015-01-27 2015-01-27 22:27:44 by 小范范1989
[Gaussian] [已完结]反应的可能性和反应速率问题 (5/1955) nnipp 2011-09-04 2015-01-27 20:38:40 by 对马拉二胡
[Gaussian] [已完结]高斯不收敛L502的解决 (6/7039) 唐玉婷22 2015-01-23 2015-01-27 14:33:17 by jianghuaiyu
[其他] [已完结]求coreldraw X6 64位 激活代码 (1/814) chuchu6816 2014-04-28 2015-01-27 13:16:29 by 冷面猎手
[Gaussian] 激发态的跃迁密度（TD）和电荷差异密度(CDD)    ( 1 2 ) (15/3362) 吴强hunter 2014-02-04 2015-01-27 10:25:06 by wuwuai
[其他] [已完结][关贴]Cs2CO3作催化剂的反应机理 (1/694) 379555900 2015-01-26 2015-01-27 10:09:07 by 379555900
[Gaussian] [已完结][关贴]GAUSSIAN平台搭建预算 (1/644) a94259425 2015-01-24 2015-01-27 08:14:11 by qchem
[Gaussian] [已完结]计算出错啊——怀疑是系统问题，不知道有谁遇到过这种情况没有    ( 1 2 ) (10/1196) 大哏林 2015-01-24 2015-01-27 08:06:24 by qchem
[Gaussian] [已完结]输入文件提交不了是什么原因 (2/357) 156128305 2015-01-26 2015-01-27 08:03:19 by qchem
[Gaussian] 【求助】高斯运行问题 (14/3039) 阳光向上666 2011-02-28 2015-01-27 07:50:10 by qyyos
[Multiwfn] [已完结]Multiwfn和Gamess计算interaction energy相仿，但gamess中色散项怎么解释？ (0/765) brothers 2015-01-26 2015-01-26 16:07:21 by brothers
[其他] [已完结]FLUENT后处理问题求助！！！ (0/223) zhuhy1116 2015-01-26 2015-01-26 16:04:46 by zhuhy1116
[其他] [已完结]一个物种的两种稳定构象的提氢反应的速率常数怎么计算？求高手指点，具体情况如下。 (0/402) baffy123 2015-01-26 2015-01-26 12:12:43 by baffy123
[量化新手 ] 从晶体结构模拟矿物浸出时的机理 (0/190) ___狼少 2015-01-26 2015-01-26 10:09:57 by ___狼少
[量化图形 ] [已完结]求molekel 最新版本 windows版 (1/794) kairui 2014-12-03 2015-01-25 21:38:09 by 绛珠仙草娇娇
[Gaussian] [已完结][关贴]遇到收敛问题，有什么好办法？ (6/1166) gongxd325 2015-01-20 2015-01-25 20:53:53 by gongxd325
[Gaussian] [已完结]高斯电场方向 (1/865) zml2009 2011-05-18 2015-01-25 18:44:39 by heroqqws
[量化图形 ] [已完结]求molekel 5.4 的Windows XP 32 bit (1/666) qbaiyi 2013-04-28 2015-01-25 18:38:58 by 绛珠仙草娇娇
[量化新手 ] [已完结]如何确定一个待计算体系的icharge和multipolicy? (1/297) lennylv 2011-09-27 2015-01-25 03:58:45 by qdykswang
[Gaussian] Challenges for Density Functional Theory--CR (33/1778) shengxiang 2012-02-20 2015-01-24 19:48:48 by 星河
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