24小时热门版块排行榜    

申请当版主 | 存档区 |应助排行|QC强帖排行 小木虫论坛-学术科研互动平台 » 计算模拟区 » 量子化学 订阅

管理团队 (金币库 106963 充值 )

主管区长：
月只蓝小红豆
主管版主：
zhou2009paramecium86

杰出贡献者

专家顾问：
beeflyjieweiggdh卡开发发dxcharlaryjpchou
荣誉版主：
lei0736zzgybwuli8aylayl08nono2009fegg7502zzy870720zuuv2010csfn御剑江湖yjcmwgkgmy1990ben_ladengcenwanglailjw4010
荣誉成员：
erylingjetheyo_123gkf高
1907254/191首页上一页525354555657下一页
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
回帖排序 发表排序 刷新页面  |  交流  |  求助  |  资源精华区 作者 最后发表
[热点] 售SCI文章，我:8O5.5.1.O.54,科目齐全,可+急 7xHjyB3bAiwg 2026-10-25 刚刚
[Gaussian] [已完结]平面分子的芳香性的输入文件 (5/1099) 13703596941 2015-11-18 2015-11-19 19:47:17 by clcy
[Gaussian] [已完结]想计算一些小分子的电子激发态光谱常数和势能曲线， (5/2032) 孙1986 2014-06-27 2015-11-19 17:44:18 by damihu2011
[Gaussian] [已完结]求助镧系金属优化的基组选择 (0/794) lishiyi0626 2015-11-19 2015-11-19 17:15:23 by lishiyi0626
[Gaussian] 关于高斯计算的问题求教 (3/977) 111222000 2012-07-01 2015-11-19 16:00:59 by 庄之蝶ch
[Molpro/ ] [专家] MOLPRO 2015.1升级 (3/1504) beefly 2015-11-17 2015-11-19 12:36:44 by jimsmart
[Gaussian] [已完结]gaussian激发态计算出错，求帮助 (4/1251) cug_zhang 2015-11-18 2015-11-19 09:04:56 by cug_zhang
[量化图形 ] [已完结]CH4+ HO*= CH3OH + H+ 过渡态算例的探讨 (1/788) whqs8426212 2015-11-18 2015-11-19 07:29:05 by 枪下游魂
[Gaussian] [已完结]求助计算一个分子Raman PED。1000金币悬赏 (1/417) sourmoon 2015-11-18 2015-11-18 21:21:23 by 小范范1989
[ADF/Dal ] 冻结密度嵌入计算 (0/556) 轻轻的来 2015-11-18 2015-11-18 20:57:49 by 轻轻的来
[Gaussian] [已完结]结构优化报错 (5/743) daisyluna 2015-11-16 2015-11-18 20:22:19 by 枪下游魂
[Gaussian] 求助钽-氢的键能数据，阳离子，阴离子都可以。。！！急急急 (0/350) 小米7777 2015-11-18 2015-11-18 18:57:07 by 小米7777
[Molpro/ ] molpro算势能曲线 (7/2112) sanjinsingle 2015-11-17 2015-11-18 16:57:15 by beefly
[Gaussian] 关于IRC结果的求助 (41/2820) 计算化学新人 2015-10-20 2015-11-18 16:33:39 by 计算化学新人
[Gaussian] [已完结]用GaussView5.0.8打开fchk文件的问题 (0/1035) 五分音 2015-11-18 2015-11-18 15:57:44 by 五分音
[量化新手 ] [已完结]求助各位大神M11-L和M11与B97D3几种方法关键词的输入 (4/1446) 小米7777 2015-07-24 2015-11-18 15:51:45 by 小米7777
[量化新手 ] [已完结]求助如何用gauss和gaussview画出溶剂可极化表面和范德华表面 (0/556) 4909xue 2015-11-18 2015-11-18 14:43:33 by 4909xue
[Gaussian] [已完结]高斯软件文件存储chk问题    ( 1 2 ) (17/5000) lzt870614 2013-07-18 2015-11-18 07:38:45 by lxmdxmc
[Gaussian] [已完结]我用高斯计算溶液水平下的ECD谱出错，问题在哪里？ (7/1622) xwnail2003 2014-05-23 2015-11-18 07:06:56 by 风剑英
[Gaussian] [已完结]gauss (0/279) 风雨双龙山 2015-11-17 2015-11-17 23:59:14 by 风雨双龙山
[Gaussian] [已完结]高斯09 ccsd计算单点能出现能量振荡， (0/2073) 让你变成回忆 2015-11-17 2015-11-17 20:46:14 by 让你变成回忆
[个人文集] 帮我算算苯的离域能，还有定域与离域有什么区别，它们各自的能量怎么算 (0/3324) yangyongpeng 2015-11-16 2015-11-16 22:57:14 by yangyongpeng
[NBO/AIM] 色散相互作用的判断 (8/2600) bird37 2012-04-09 2015-11-16 17:28:24 by xian123321
[Gaussian] [已完结]新手求问计算有机物/高分子电子轨道一般用什么软件校准？ (0/307) xjtu9026 2015-11-16 2015-11-16 17:17:36 by xjtu9026
[Gaussian] 反应势能曲线曲线的画法？？？ (0/2172) Angel wings 2015-11-16 2015-11-16 16:22:17 by Angel wings
[Gaussian] [已完结][关贴]Error termination via Lnk1e in /share/apps/gauss/g09/l301 如何改 (0/1870) w-y-x 2015-11-16 2015-11-16 15:22:21 by w-y-x
[Gaussian] [已完结]Error termination via Lnk1e in /public/home/ciac_wu_4/software//g09/l401.exe (0/1367) yoyo103108 2015-11-16 2015-11-16 14:39:11 by yoyo103108
[Gaussian] [已完结]激发单重态和三重态的吸收和发射能量怎么看？得到的UV-vis是吸收光谱吗？ (1/1371) 沧海小海 2015-11-16 2015-11-16 14:38:42 by 沧海小海
[Gaussian] [已完结]Gaussian 计算三重态错误终止 (3/1372) kuyedexiao 2015-11-16 2015-11-16 11:09:07 by 枪下游魂
[Gaussian] [已完结]Gaussian09 溶剂化发射光谱的例子第3步出错    ( 1 2 ) (10/2761) fengyunb51 2012-12-24 2015-11-16 09:55:15 by 雪狼乖乖
[Gaussian] [已完结]如何用高斯计算团簇的磁矩 (1/623) 顺其自然dyy 2015-11-14 2015-11-16 09:52:55 by 顺其自然dyy
[Gaussian] [已完结]为啥我计算好的.log文件下载下来results一栏只有summary可以点 (1/427) 蓝黑1874 2015-11-15 2015-11-16 07:29:08 by 枪下游魂
[Gaussian] 【求助】基组问题    ( 1 2 ) (13/2808) ww1987 2010-04-22 2015-11-15 19:33:34 by 二沅~
[其他] [已完结]什么是 single excitation 和 double excitation？ (3/900) crosschannel 2015-11-15 2015-11-15 14:14:37 by WanderingHeart
[Gaussian] 两个任务CHK文件重了要不要紧，需不需要重新算？ (9/1512) tpysdw 2015-11-11 2015-11-15 11:05:04 by tpysdw
[Gaussian] [已完结]过渡态IRC出现反复，反应path对称 (0/456) Jessie46 2015-11-15 2015-11-15 10:07:32 by Jessie46
[Gaussian] [已完结]能否帮我算下这两个构象的ECD图？ (6/819) xwnail2003 2015-11-11 2015-11-14 21:44:38 by xwnail2003
[Gaussian] [已完结]NTO计算问题 (0/1167) 986531548 2015-11-14 2015-11-14 15:04:06 by 986531548
[Gaussian] 粒径对反应的影响 (1/479) 禁卫军 2015-11-14 2015-11-14 10:29:33 by zhuguiqiu
[Gaussian] B3LYP/SDD(6D, 10F) basis输入问题    ( 1 2 ) (15/1898) joy11 2015-11-13 2015-11-13 21:51:59 by kong890109
[Gaussian] [已完结]关于过渡态能量的问题 (8/1919) 计算化学新人 2015-11-10 2015-11-13 16:43:32 by 计算化学新人
[Gaussian] [已完结]优化分子时出错了，但没提示哪里出错了？ (7/1211) 干掉小白兔 2015-11-10 2015-11-13 16:19:07 by 干掉小白兔
[Linux应 ] [已完结]基函数计算方法 (6/2392) 白发魔女 2013-09-04 2015-11-13 13:51:04 by yoghurt117
[Gaussian] [已完结]HOMO-LOMO (7/3629) 沉默言慧 2015-11-12 2015-11-13 13:08:36 by 沉默言慧
[Gaussian] [已完结]关于用高斯进行二面角扭转势能的计算 (6/3298) 雨思瑶 2015-11-12 2015-11-13 12:19:14 by 雨思瑶
[Molpro/ ] 如何采用三次样条插值法构建势能面？ (0/588) 奕青含 2015-11-13 2015-11-13 12:06:14 by 奕青含
[Gaussian] [已完结]跪求g09 D.01 Linux版 (9/2127) huilovezhe 2015-10-29 2015-11-13 11:49:09 by yiren86
[个人文集] 【ghcacj个人文集】单机环境下安装openmpi使用Orca并行运算的方法介绍    ( 1 2 ) (评阅+10) (QC强帖+1)(12/4274) ghcacj 2010-09-09 2015-11-13 07:49:31 by yuanwei0007
[Gaussian] [已完结]ONIOM方法之UFF (5/1794) yxfwelldone 2012-12-25 2015-11-13 06:42:21 by 那年·时光飞
[Gaussian] [已完结]求大神帮忙 算一下下文中化合物的偶极矩！！ (2/637) 248706321 2015-11-09 2015-11-13 01:46:05 by 248706321
[Gaussian] [已完结]求CO2捕集吸收技术有关醇氨法反应中化学键能量分析 (2/545) wlh9home11 2015-11-10 2015-11-12 23:39:32 by wlh9home11
[Gaussian] [已完结]光诱导的反应机理怎么做？ (3/976) huilovezhe 2015-11-11 2015-11-12 23:30:54 by jiaojiao0113
[量化图形 ] [已完结]请问大家发文章都用什么软件作图 (9/2318) lastzealot 2015-10-08 2015-11-12 23:22:15 by virtualzx
[Gaussian] [已完结]小弟在计算ccsd方法遇到收敛的问题 (0/426) 让你变成回忆 2015-11-12 2015-11-12 17:58:43 by 让你变成回忆
[量化新手 ] 结构化学 (28/5900) yangyongpeng 2015-11-12 2015-11-12 16:20:52 by w2226496950
[Gaussian] [专家] 用GaussView消虚频    ( 1 2 ) (评阅+5) (17/6094) beefly 2012-09-29 2015-11-12 04:36:46 by xiao_niao
[Gaussian] [已完结]Gaussian模拟求分子键能的思路。 (0/368) 蓝甲儿 2015-11-11 2015-11-11 22:33:49 by 蓝甲儿
[Gaussian] [已完结]guass 09 for windows 32位 (0/584) 赵xiao 2015-11-11 2015-11-11 21:35:27 by 赵xiao
[量化图形 ] [已完结]VMD 模拟 (1/500) bicycle1994 2015-06-08 2015-11-11 20:19:38 by bicycle1998
[Gaussian] [已完结]QPErr --- A syntax error was detected in the input line    ( 1 2 ) (12/11116) 沉默言慧 2015-11-10 2015-11-11 16:58:03 by beefly
[Gaussian] [已完结]IOp(5/184) (0/438) mengsk 2015-11-11 2015-11-11 12:29:58 by mengsk
[量化新手 ] [已完结][关贴]请问大家知道哪里有开班利用高斯软件计算化合物绝对构型的课程吗?非常感谢 (0/445) 792193347 2015-11-10 2015-11-10 21:36:22 by 792193347
[Gaussian] [已完结][关贴]旋转能厽计算 (4/1248) 繁星寥落 2015-11-07 2015-11-10 19:23:38 by yangxing0827
[Gaussian] [已完结]新手求问 GAUSSIAN 运行 l103错误 (6/1734) 小风幻雨 2015-10-14 2015-11-10 17:30:22 by SYST
[Gaussian] [已完结]计算出错 (1/604) w824194485 2015-11-10 2015-11-10 16:56:24 by w824194485
[Gaussian] [已完结]M06-2x (0/1472) baomamotuo 2015-11-10 2015-11-10 15:04:30 by baomamotuo
[Gaussian] [已完结]求助大神：能量更高的反应中间体为什么会生成 (0/394) sdlszhanglu 2015-11-10 2015-11-10 12:46:20 by sdlszhanglu
[量化新手 ] [已完结]怎么算Bond Polarity Index（BPI）呢 (0/499) 郝玉蕾 2015-11-10 2015-11-10 10:14:27 by 郝玉蕾
[Gaussian] [已完结]对于AU和AG来说lanl2dz是最小的基组么。急！！ (0/573) pxhl 2015-11-10 2015-11-10 10:00:05 by pxhl
[Gaussian] 【求助】Density matrix is not changing but DIIS error= 2.85D-06 CofLast= 4.24D-0 (3/866) kathy2008 2011-01-22 2015-11-10 09:20:25 by mingjiayuwhu
[Gaussian] [已完结]优化后chk和log文件的结构键不一样 (2/1711) 8913813 2015-11-09 2015-11-10 08:33:19 by lgc020305
[Gaussian] [已完结]CIS计算的spin contamination特别大，该怎么办？ (3/739) owl_liu 2015-11-10 2015-11-10 08:32:30 by virtualzx
[Gaussian] [已完结]新手求问 GAUSSIAN 运行 l101错误 (1/2266) 流水乖怪 2015-11-09 2015-11-10 07:43:35 by 枪下游魂
[Gaussian] [已完结]大神帮忙看看2070的错误 (1/991) 沈大大军 2015-11-09 2015-11-10 07:42:36 by 枪下游魂
[Gaussian] [已完结]Gaussian计算能带 (0/1234) mengsk 2015-11-09 2015-11-09 16:30:29 by mengsk
[量化新手 ] [已完结]分子吸附在Ni（111）2*3的超胞表面的时候最上面一层原子有一排原子消失 (2/767) Ranyanxiong 2015-07-13 2015-11-09 07:33:39 by Ranyanxiong
[Gaussian] [已完结]高斯和ADF计算共振拉曼的阻尼因子 (0/567) 天外听香 2015-11-07 2015-11-07 12:35:12 by 天外听香
[Gaussian] [已完结]Gaussian的oniom计算中固定MM区优化报错 (9/3487) 雨萍 2012-07-20 2015-11-07 06:10:59 by 那年·时光飞
[其他] [已完结]计算机辅助色谱 (0/427) jiushengming 2015-11-06 2015-11-06 22:11:28 by jiushengming
[Gaussian] [已完结]gaussian 可以计算能带结构吗 (0/592) mengsk 2015-11-06 2015-11-06 21:45:48 by mengsk
[Gaussian] [已完结]求助高斯计算时简化计算方面的文献 (1/709) 放羊的星星ljj 2014-10-13 2015-11-06 16:56:00 by yuxuu
[Gaussian] [已完结]优化出错！！！ Bend failed for angle。。。！    ( 1 2 ) (13/6500) haoguoyu 2014-05-12 2015-11-06 14:31:05 by 幸运兔
[Gaussian] [已完结]100个金币求从费米接触项到超精细耦合常数之间的系数 (0/714) grape_0805 2015-11-06 2015-11-06 12:53:01 by grape_0805
[Molpro/ ] 【求助】molcas中vibrot模块中能级最多能算多少 (9/1628) yaya_xiao 2010-01-13 2015-11-06 06:27:03 by 小熙小7
[Gaussian] [已完结]理论计算超精细耦合常数的意义 (0/1410) xxinusa 2015-11-05 2015-11-05 22:03:20 by xxinusa
[Gaussian] [已完结]Gaussian模拟甲基橙分子 (0/369) 蓝甲儿 2015-11-05 2015-11-05 16:42:27 by 蓝甲儿
[Gaussian] [已完结][关贴]用qst2中计算出错，不知道是什么原因。 (0/823) 枫红无言123 2015-11-05 2015-11-05 15:47:35 by 枫红无言123
[Gaussian] [已完结]高斯view成键 (2/1619) 禁卫军 2015-09-15 2015-11-05 12:17:54 by 禁卫军
[Gaussian] [已完结]混合溶剂介电常数 急求高手解答 (4/2089) 追风de老头子 2013-04-03 2015-11-05 08:39:21 by himyou
[其他] [已完结]求Dalton 2.0源程序 (2/658) wanlaifengji 2013-07-17 2015-11-04 13:14:10 by 孙1986
[Gaussian] 高斯中键伸缩力常数与键角力常数的计算 (6/3353) liuyusuc 2011-06-16 2015-11-04 11:49:46 by yejunge
[其他] [已完结]非环烯烃的红外=C-H没有显示出来，是什么原因？ (0/248) 驿站 2015-11-04 2015-11-04 08:46:56 by 驿站
[Gaussian] [已完结]计算过渡态 (6/1680) Low_key 2015-11-02 2015-11-03 16:38:05 by Low_key
[Gaussian] [已完结]求两篇lanl2dz加极化函数的原始文献 (1/887) kaegi 2011-07-01 2015-11-03 11:42:44 by museld
[Gaussian] gaussian03_Linux_64 (15/1295) 568286346 2013-06-29 2015-11-03 11:22:44 by ZDBWHZ
[量化新手 ] [已完结]用高斯计算能量最低或次低构型 (3/1280) tpysdw 2015-11-02 2015-11-03 08:17:23 by kong890109
[Molpro/ ] [已完结]molpro过渡态反应路径跟踪(IRC)QSDPATH问题，不能向反应物方向优化。 (0/1206) su幕_遮 2015-11-02 2015-11-02 20:56:13 by su幕_遮
[其他] [已完结]关于VASP输入文件    ( 1 2 ) (10/2094) 计算化学新人 2015-01-21 2015-11-02 16:50:35 by huilovezhe
[Multiwfn] [已完结][b]求助：做两个轨道的电子密度差图[/b]    ( 1 2 ) (11/2435) 帅真帅真 2015-10-30 2015-11-02 15:32:39 by zhou2009
[量化新手 ] [已完结]关于算BDE的出错 (0/371) chu5263821 2015-11-02 2015-11-02 10:15:17 by chu5263821
[Gaussian] [已完结]加场field，w/cm2怎么换算到au？ (0/358) alex1127 2015-11-02 2015-11-02 10:14:52 by alex1127
1907254/191首页上一页525354555657下一页
相关版块跳转
查看