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全部 文章故事 个人文集 Gaussian 量化图形可视化软件 NBO/AIM ADF/Dalton Molpro/Molcas Gamess/Q-Chem HyperChem/NWChem ChemOffice Multiwfn Turbomole/ORCA SAPT/AOMix/Swizard Semi-empirical 量化新手直通车 Linux应用 其他 版务
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[热点] 计算机、0854电子信息（085401-058412）调剂 b90tbv 2026-01-16 刚刚
[Gaussian] [已完结]结构优化及频率计算问题 (4/1819) kellym 2014-03-28 2014-03-30 18:52:50 by kellym
[Gaussian] [已完结]有关高斯提示数量单位的问题 (1/419) C_X_L 2014-03-29 2014-03-30 11:42:19 by 赵奇一
[Gamess/ ] [已完结]gamess使用自定义赝势基组出错 (5/1586) hee_csu 2013-08-22 2014-03-29 20:06:44 by hee_csu
[ADF/Dal ] [已完结]带电荷分子的Dalton输入文件怎么写 (0/369) jiahh_12 2014-03-29 2014-03-29 15:38:42 by jiahh_12
[量化新手 ] [已完结]量子化学计算结果分析 (4/1093) ddwy 2014-03-26 2014-03-29 14:25:32 by ddwy
[Gaussian] [已完结]水分子与石英表面各种化学基团（SiOH、SiO-、SiOH2+）间的氢键键长、键能怎么算呢? (2/1734) bingmeng1987 2014-03-28 2014-03-29 12:29:20 by bingmeng1987
[Gaussian] [已完结]结构优化问题 (2/283) dazhuanzhuan 2014-03-28 2014-03-29 10:26:38 by dazhuanzhuan
[Gaussian] [已完结][关贴]请问加freq算溶剂化很慢吗？ (4/616) 游子8921 2014-03-28 2014-03-29 08:56:49 by 游子8921
[量化图形 ] [已完结]GaussView 不能读频率的问题    ( 1 2 ) (19/4366) zztt0871 2011-05-15 2014-03-28 15:16:48 by yangwenpeng
[Gaussian] [已完结]光谱怎么输出？ (9/1569) 春华秋实2020 2014-03-15 2014-03-28 12:26:54 by 春华秋实2020
[Gaussian] [已完结]量化计算结果分析 (6/1002) ddwy 2014-03-27 2014-03-28 09:05:04 by ddwy
[Gaussian] [已完结]计算红外振动频率小于试验值。怎么解释？ (2/417) chemstar 2014-03-27 2014-03-28 08:36:40 by chemstar
[Gaussian] [已完结]Mn(V)=O,Mn(IV)-O●自由基体系的计算 (1/1172) haoguoyu 2014-03-27 2014-03-27 20:41:09 by gmy1990
[其他] [已完结]SCF电子占据 (3/740) shasha87 2014-03-26 2014-03-27 19:53:33 by beefly
[其他] [已完结]求TiAl结合能 (0/261) 秦巴农夫 2014-03-27 2014-03-27 19:04:59 by 秦巴农夫
[量化新手 ] [已完结]反应机理中自由能因子的校正问题 (0/568) hp713747 2014-03-27 2014-03-27 15:50:59 by hp713747
[Gaussian] [已完结]求助 (0/149) bobo335019 2014-03-27 2014-03-27 15:32:44 by bobo335019
[Gaussian] [已完结]高斯09中计算溶剂化效应输入文件怎么写 (2/1375) renwenjuan 2014-03-27 2014-03-27 13:17:39 by nima0332
[SAPT/AO ] [已完结]SAPT计算得到的能量与高斯计算得到的能量相差为多少应该可信？ (6/1244) zhangxy3359 2013-09-06 2014-03-27 13:05:29 by sobereva
[Gaussian] [已完结]高斯计算库仑作用 (0/309) oyezzy 2014-03-27 2014-03-27 10:40:42 by oyezzy
[Linux应 ] [已完结]linux shell循环的问题 (3/809) aioroslove 2014-03-26 2014-03-27 09:02:59 by aioroslove
[其他] [已完结]请问附件中的两个图是如何做的 (4/629) 刘思齐 2014-03-26 2014-03-27 08:54:13 by 飞廉望舒
[Gaussian] [已完结]Guassian 安装时点set up没反应 (0/313) 绝对幻想aj 2014-03-26 2014-03-26 22:22:30 by 绝对幻想aj
[Linux应 ] [已完结][关贴]pip install程序安装 (1/479) ACS_Nano 2014-03-26 2014-03-26 19:45:04 by ACS_Nano
[Gaussian] [已完结]画了个分子，需要做scan，但需要的变量不在自动保存的内坐标里，怎么调整一下？？ (7/832) xiemeng101 2014-03-26 2014-03-26 18:44:19 by xiemeng101
[Gaussian] [已完结]M06/SDD方法 (4/2267) renwenjuan 2014-03-26 2014-03-26 17:27:01 by youyno
[Gaussian] [已完结]结构优化得到的配合物结构怎么确定是否真的存在？ (1/467) nanlaifeng 2014-03-26 2014-03-26 16:21:51 by youyno
[量化新手 ] [已完结]请问，运用gaussview优化完咪唑离子，发现原子编号不符合系统命名规则，如何修改？ (2/542) sys_gintama 2014-03-25 2014-03-26 15:01:51 by sys_gintama
[Gaussian] [已完结]求助关于酞菁铁的计算问题 (0/1441) zh7096457 2014-03-26 2014-03-26 13:50:43 by zh7096457
[其他] [已完结]能带中的d//带与d⊥带是什么意思且有什么性质 (2/260) 小首都冉冉 2014-03-25 2014-03-26 12:13:27 by 924362263
[Gaussian] [已完结]请问这个化合物的反应途径那个容易发生反应 (1/262) 小罗008 2014-03-25 2014-03-26 09:41:25 by 在水一方110
[Turbomo ] [已完结]哪位成功下载到orca3.0吗? (6/1175) quantum999 2013-09-30 2014-03-26 07:05:18 by truelove
[其他] [已完结]请教大家一个问题 (1/354) lingch1990 2014-03-25 2014-03-25 21:14:51 by youyno
[Gaussian] [已完结][关贴]怎么计算一个分子的最低单线态和三线态激发能（Es1和Es2）？ (6/1843) anjb99 2014-03-21 2014-03-25 16:59:34 by oyezzy
[NBO/AIM] [已完结]NBO 5.0 计算问题 (0/228) 担担面cqnu 2014-03-25 2014-03-25 16:34:27 by 担担面cqnu
[Gaussian] [已完结]Turbomole怎么生成natural orbitals 的可视化文件 (5/1266) ysbglucky 2014-03-25 2014-03-25 16:11:54 by gmy1990
[Gaussian] [已完结]结构解析求高人指点一下... (1/363) 赵奇一 2014-03-25 2014-03-25 15:17:19 by youyno
[量化新手 ] [已完结]溶液中反应能垒的问题 (6/1005) luyang_982 2014-03-24 2014-03-25 13:51:55 by 枪下游魂
[Gaussian] [已完结]关于金属离子的问题 (4/781) 半截烟洋洋 2014-03-24 2014-03-25 13:15:38 by ZJboy
[量化新手 ] [已完结]计算氧化反应的活化能，应该用单线态还是三线态的来算呢？ (1/459) yurivivi 2014-03-24 2014-03-25 10:02:38 by yurivivi
[Gaussian] [已完结]gaussian 中quintet 态的计算 (1/385) oyezzy 2014-03-24 2014-03-25 07:01:40 by 枪下游魂
[量化图形 ] [已完结]图形软件 (2/608) ivylxjlove 2014-03-24 2014-03-25 00:31:49 by agent99
[Gaussian] [已完结]请问如何调整gview作图后分子轨道相位的颜色 (0/828) wangxiaoye99 2014-03-24 2014-03-24 21:24:28 by wangxiaoye99
[Gaussian] [已完结]高斯优化The combination of multiplicity 1 and 169 electrons is impossible. (3/4574) szhshuan 2014-03-20 2014-03-24 21:06:24 by szhshuan
[SAPT/AO ] [已完结]MOLPRO 分析 DFT-SAPT out文件解析？ (0/942) WANG7303 2014-03-24 2014-03-24 21:04:19 by WANG7303
[Gaussian] [已完结]如何用GV来画石墨烯分子 (6/3107) 赵文华110 2014-03-17 2014-03-24 19:38:10 by youyno
[Gaussian] [已完结]求一个态求和（SOS）计算非线性光学系数的程序 (4/1079) lijing00011 2011-10-15 2014-03-24 19:09:23 by yixiaopiao
[Gaussian] [已完结]密度泛函理论中都有哪些计算方法 (4/2969) renwenjuan 2014-03-24 2014-03-24 16:15:30 by 蓝白余
[Gaussian] [已完结]用Gaussianview在Ultraedite中为什么会出现问号呢？求解 (0/718) 小小站_ 2014-03-24 2014-03-24 15:44:49 by 小小站_
[Gaussian] [已完结]基组输入问题 (0/293) dazhuanzhuan 2014-03-24 2014-03-24 15:03:56 by dazhuanzhuan
[Gaussian] [已完结]请问HOMO density是怎么算出来的？ (1/575) chw217 2014-03-24 2014-03-24 13:15:21 by sobereva
[Gaussian] [已完结]gaussian找到过渡态输出文件的能量与IRC路径中过渡态总能量不一样怎么回事？ (0/458) hongsemenghuan 2014-03-24 2014-03-24 10:38:16 by hongsemenghuan
[Gaussian] [已完结]反磁性耦合单重态如果计算？ (0/229) huilovezhe 2014-03-22 2014-03-24 05:23:33 by huilovezhe
[Gaussian] [已完结]高斯分子优化及频率计算 (4/1763) 大家一起来 2014-03-21 2014-03-23 15:28:57 by 404283110
[NBO/AIM] [已完结]求分析分子化学吸附在金属表面的具体成键类型 (5/1566) wekow 2014-03-21 2014-03-23 07:34:13 by CKX
[Gaussian] [已完结]gaussian view 打开fchk文件出现问题 (7/3421) 胡伟 2011-05-10 2014-03-22 18:27:54 by duanruihong
[Gamess/ ] [已完结]用pbs提交gamess作业时出错 (5/1441) 伽罗佤 2013-10-21 2014-03-22 11:10:20 by vividelife
[量化新手 ] [已完结]悬赏10个金币，求教关于元素或化合物的电子密度？ (4/1001) bi_crocodile 2014-03-20 2014-03-22 09:35:27 by bi_crocodile
[Molpro/ ] [已完结]CASSCF活性电子轨道能量 (2/1076) yqzhang6518 2014-03-21 2014-03-22 00:04:48 by gmy1990
[Gaussian] [已完结]计算过渡态时相互作用能的问题 (4/1153) crazyob 2014-03-17 2014-03-21 22:32:38 by crazyob
[Gaussian] [已完结]运算出错，明白的指点！ (0/216) lue7 2014-03-21 2014-03-21 20:29:48 by lue7
[Linux应 ] [已完结]SSH 连远程linux服务器出现乱码? (4/799) chw217 2014-03-18 2014-03-21 16:54:19 by weiyin1977
[Gaussian] [已完结]BOMD计算时npath和ntraj的区别？ (0/439) lixiaona158 2014-03-21 2014-03-21 16:33:49 by lixiaona158
[量化新手 ] [已完结]chk文件不能转化为fchk 文件 (3/1782) 阿秋 2014-03-20 2014-03-21 16:27:27 by 朱熇
[Gaussian] [已完结][关贴]有没有Linux GV4.1.2以上的版本？ (2/385) schalke 2014-03-21 2014-03-21 14:30:28 by Easony
[Gaussian] [已完结]频率计算还是能量计算？ (5/1669) 能源人 2014-03-20 2014-03-21 11:10:22 by 枪下游魂
[Gaussian] [已完结]关于display charge distribution问题，选择NBO后，计算的数值单位是什么？ (0/748) 强子5112 2014-03-21 2014-03-21 09:44:25 by 强子5112
[Molpro/ ] [已完结][关贴]molpro如何实现跨节点并行 (5/1173) kent1022 2014-03-17 2014-03-21 09:28:54 by kent1022
[Gaussian] [已完结]Convergence criterion not met（2070#错误） (0/1687) 404283110 2014-03-21 2014-03-21 09:22:21 by 404283110
[Gaussian] [已完结]质子转移计算求助 (6/1275) 928770788 2014-03-20 2014-03-21 07:56:24 by 928770788
[Gaussian] [已完结]gaussian计算电荷分布及前线轨道能量 (1/1507) chw217 2014-03-20 2014-03-20 23:27:44 by 天池龙马
[量化图形 ] [已完结]请教分子结构立体视图的绘制 (5/870) luojin7653 2012-09-23 2014-03-20 16:35:03 by jctyp1212
[Gaussian] [已完结]高斯溶剂化能求助 (3/1721) 老猫晒太阳 2014-03-20 2014-03-20 12:25:53 by 枪下游魂
[Gamess/ ] [已完结]lanl2dz基组在gamess中怎么写啊！ (3/1201) lizhfe2003 2011-10-07 2014-03-20 12:04:43 by ljc050512
[Gaussian] [已完结]如何在Windows版本的Gaussian中使用LANL2DZ ECP基组 (9/2379) cug_zhang 2013-02-20 2014-03-20 12:03:54 by ljc050512
[Gaussian] [已完结]TD—DFT应用过程中产生的疑问，急求解答... (5/1241) 赵奇一 2014-03-14 2014-03-20 11:26:40 by yaochuang
[Gaussian] [已完结]基态的HOMO-LUMO能隙与吸收光谱规律不一致！有这种情况吗？    ( 1 2 ) (12/3706) qinyuzhu5233 2011-07-01 2014-03-20 11:17:41 by ljc050512
[Gaussian] [已完结]B3LYP和B3PW91的区别 (4/2992) qinchen5555 2014-03-19 2014-03-20 09:29:21 by viobug
[Gaussian] [已完结]IRC计算结束后如何接着计算 (3/1586) 小罗008 2014-03-19 2014-03-20 09:24:47 by 荒野求生
[Gaussian] [已完结]请问用优化好的结构算拉曼光谱用LOG文件里哪个坐标啊 (4/820) cczjkd 2014-03-18 2014-03-20 07:05:41 by 枪下游魂
[Gaussian] [已完结]高斯计算出现负频怎么改啊    ( 1 2 ) (17/2372) cczjkd 2014-03-05 2014-03-20 07:00:24 by 枪下游魂
[Gaussian] [已完结]关于用高斯计算得到的HOMO和LUMO与实验中循环伏安的计算结果不一样的问题 (2/1198) yaochuang 2014-03-19 2014-03-20 00:22:58 by 绍敏郡主
[Gaussian] [已完结]Linux系统下Gaussian安装后，运行提示unable to open input file，求助！ (1/2190) lue7 2014-03-17 2014-03-19 22:45:05 by Hewei
[Gaussian] [已完结]麻烦帮忙看看G03安装后运行结果 (2/745) lue7 2014-03-19 2014-03-19 22:04:57 by Hewei
[Multiwfn] [已完结]将A.cub格点文件导入Multiwfn，对于输出的参量的理解不知道是否正确，特请教 (2/470) shuangliwang 2014-03-19 2014-03-19 21:12:50 by shuangliwang
[Gamess/ ] [已完结]有熟悉Gamess-UK 或 ChemShell的吗？ (0/703) kentzhang 2014-03-19 2014-03-19 19:00:20 by kentzhang
[Gaussian] [已完结]HF能量相当于吉布斯自由能还是焓 (8/2762) 172304 2013-07-14 2014-03-19 16:55:35 by liuxinhitny
[量化图形 ] [已完结]gopenmol的单位 (0/378) pangrui1985 2014-03-19 2014-03-19 11:47:57 by pangrui1985
[其他] [已完结]VASP 5.3 计算范德瓦尔斯力INCAR如何设置？ (0/1334) 锰化钾 2014-03-19 2014-03-19 11:35:01 by 锰化钾
[Gaussian] [已完结]IRC结果求助 (5/684) hp713747 2014-03-19 2014-03-19 10:57:46 by 枪下游魂
[ChemOff ] [已完结]有哪位大神能行侠仗义画个图啊，有偿的也行 (0/521) C_X_L 2014-03-19 2014-03-19 09:47:44 by C_X_L
[量化新手 ] [已完结]电荷转移过程计算 (2/1015) 千千霏 2014-03-18 2014-03-19 09:19:09 by youyno
[Molpro/ ] [已完结]casscf+mrci计算 (5/1493) kent1022 2014-03-18 2014-03-19 09:16:52 by kent1022
[Gaussian] [已完结]有同志们用过Gaussian计算过次生土壤矿物么？    ( 1 2 ) (11/902) nima0332 2014-02-16 2014-03-18 23:11:18 by 卡开发发
[量化新手 ] [已完结]求助用计算NO基态的molpro程序 (4/975) kdswx 2014-03-16 2014-03-18 14:51:59 by kdswx
[Gaussian] [已完结]RCCSD（T）-cf文献中计算方法表达 (2/363) 雨· 2014-03-17 2014-03-18 10:54:02 by 雨·
[Gaussian] [已完结]有关ONIOM出现 (3/1688) rainyxiao 2014-01-21 2014-03-18 10:42:08 by hxqiuling
[Gaussian] [已完结]一个简单的 ONIOM 输入文件 (3/1904) hxqiuling 2014-03-17 2014-03-18 10:07:07 by hxqiuling
[Molpro/ ] [已完结]购买molpro的问题 (4/1606) kent1022 2014-03-17 2014-03-18 09:15:11 by kent1022
[Gaussian] [已完结]正辛醛肟的计算 (5/919) 十五的月牙 2014-03-16 2014-03-18 09:12:43 by 黄金比例
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