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[热点] 280求调剂 Qq206./ 2026-02-25 刚刚
[Gaussian] 【讨论】用gaussian进行SCS-mp2计算    ( 1 2 ) (12/1898) piaoma 2010-03-21 2013-12-05 17:54:08 by Dsnow1016
[Gaussian] [已完结]求助,使用Gaussian 怎么计算分子与分子的吸附作用啊?? (1/858) beihai722 2011-12-19 2013-12-05 15:47:45 by zhou2009
[Gaussian] [已完结]频率计算 (1/343) yoyo103108 2013-12-05 2013-12-05 15:36:08 by 荒野求生
[Gaussian] [已完结]如何算构象的布居分布(Boltzmann)? (3/833) xwnail2003 2013-11-09 2013-12-05 13:22:18 by xwnail2003
[Gaussian] 高斯 gaussian 在 windows7 中充分利用 多核 (19/5665) renht0929 2012-04-23 2013-12-05 11:17:47 by litvenus
[量化新手 ] [已完结]求助GV 画 羟基,在线等 (3/630) charming9999 2013-12-03 2013-12-05 10:19:15 by 一明法师
[Gaussian] [已完结]报错L502错误怎么改呢? (4/1295) 1014104472 2013-12-04 2013-12-05 08:44:17 by 1014104472
[Gaussian] [已完结]做高斯计算时物质和计算方法都和文献中一样,为什么结果不一样 (3/1076) biaoxue 2013-03-13 2013-12-05 06:42:20 by liu_fl
[Gaussian] [已完结]同时使用混合基组和势能扫描的语法问题 (1/1110) Eroica3139 2013-12-02 2013-12-05 05:54:32 by Eroica3139
[Gaussian] [已完结]如何使用Gaussian计算磁性 (2/603) cug_zhang 2013-12-02 2013-12-04 19:40:23 by cug_zhang
[Gaussian] [已完结]高斯09计算发射光谱,第七步出错 (1/513) zsyf 2013-12-04 2013-12-04 16:09:25 by zsyf
[其他] [已完结][关贴]求解下 这两种晶胞参数 坐标怎么转换?有什么工具吗? (5/1241) secin 2013-12-01 2013-12-04 10:53:19 by secin
[其他] [已完结]文献求助 (0/224) 笨笨熊2号 2013-12-04 2013-12-04 08:55:07 by 笨笨熊2号
[量化新手 ] 关于轨道贡献? (3/707) 525482838 2013-12-03 2013-12-04 00:37:22 by beefly
[Gaussian] [已完结]Gaussian MS计算中四氧化三铁模型的建立 (8/2005) shm190726 2013-12-02 2013-12-03 22:33:49 by jerkwin
[其他] [已完结]关于一维势箱的问题 (0/378) y118135 2013-12-03 2013-12-03 21:59:09 by y118135
[Gaussian] 【求助】如何从polar=optrot计算中读取旋光度啊 (7/1389) njuctchem 2010-04-20 2013-12-03 20:36:21 by libugou
[其他] [已完结]三阶非线性折射率n2的esu单位制与SI单位制如何转换 (1/2665) tianxigao 2012-03-02 2013-12-03 16:49:14 by guangxue1238
[其他] [已完结]求TINKER大神教教我mm3力场优化并苯分子聚体的问题,可酬谢 (1/417) jws101 2013-11-29 2013-12-03 16:36:06 by xzz1007
[量化新手 ] [已完结]新手求助:关于化学与C语言 (5/1157) hyt365dn 2013-12-01 2013-12-03 16:13:49 by xzz1007
[Gaussian] 求N,O元素的单点能 (1/282) yanglingle 2013-12-03 2013-12-03 14:34:24 by marson
[量化新手 ] [已完结]关于DFT-D (2/2013) 懒羊羊Q 2013-12-02 2013-12-03 14:17:22 by 懒羊羊Q
[Gaussian] [已完结]z-matrix 计算HCN居然出错~~ (6/1490) 雪狼乖乖 2013-12-02 2013-12-03 08:19:12 by marson
[Gaussian] [已完结]过渡金属ECP的输入文件的格式 (0/329) wangxuerui 2013-12-02 2013-12-02 21:43:12 by wangxuerui
[Gaussian] [已完结]高斯程序优化运行过程中终止之后续算,为什么总是无限循环无法收敛呢 (7/1965) yurivivi 2013-11-26 2013-12-02 20:13:42 by yurivivi
[Gaussian] [已完结]高斯计算L9999进程结束模块停止了,大侠指教! (2/781) madelineli 2013-12-02 2013-12-02 20:10:34 by madelineli
[其他] 发现一本书A New-Generation Density Functional (7/903) mscic 2013-12-01 2013-12-02 19:51:02 by yongma2008
[Gaussian] [已完结]固定优化 (1/640) lei234 2013-01-04 2013-12-02 17:50:23 by wpx890210
[Gaussian] [已完结]求助,formchk文件转化出现这样的情况是怎么回事? (2/324) 1014104472 2013-12-02 2013-12-02 17:40:03 by 1014104472
[Gaussian] [已完结]室温下能垒的计算 (1/2091) yoyo103108 2013-12-02 2013-12-02 16:06:02 by marson
[其他] [已完结]分子常数包括那些 (0/1561) yuyin2008 2013-12-02 2013-12-02 15:35:00 by yuyin2008
[Molpro/ ] [已完结]高斯基组    ( 1 2 ) (11/1451) 一树鸟语 2013-11-28 2013-12-02 15:18:20 by virtualzx
[量化新手 ] [已完结]G3MP2方法中的higher level correction (HLC)值的确定 (6/935) hp713747 2013-11-29 2013-12-02 13:54:03 by hp713747
[Gaussian] [已完结][关贴]求大神帮我画一个gama三氧化二铝的高斯结构,好像是六方密堆积的形式。 (0/244) ellenwan 2013-11-26 2013-12-02 09:38:51 by ellenwan
[Gaussian] [关贴]大家计算配合物的时候都会出现什么怪现象?都来说一说,顺便求牛人解答。 (0/320) 张100730227 2013-11-29 2013-12-02 09:38:03 by 张100730227
[量化新手 ] 优化 (0/201) 525482838 2013-11-29 2013-12-02 09:36:42 by 525482838
[Gaussian] [已完结]团簇的幻数和能量的二阶差分的关系 (0/905) 赵奇一 2013-12-01 2013-12-02 09:35:30 by 赵奇一
[Gaussian] [已完结]高斯基组 (0/1025) dazhuanzhuan 2013-11-30 2013-12-02 09:34:22 by dazhuanzhuan
[Gaussian] [已完结][关贴]求:BMC-CCSD 基组 (0/220) wangxu_91 2013-12-02 2013-12-02 09:32:36 by wangxu_91
[Gaussian] [已完结]高斯优化激发态l914错误 (4/2069) 千字文 2013-11-30 2013-12-02 09:18:13 by 千字文
[Gaussian] [已完结]电荷密度 (4/1209) sujialing 2013-11-29 2013-12-02 08:22:55 by sujialing
[Gaussian] [已完结]gaussian计算中,如何使用二氧六环做为溶剂 (3/1192) acdmail1 2013-11-29 2013-12-02 08:12:00 by 何飘同学
[Gaussian] [已完结][关贴]论文计算部分修改    ( 1 2 ) (14/1677) 家强 2013-11-19 2013-12-01 09:33:35 by zindo
[Gaussian] [已完结]关于高斯计算中chk的问题 (2/3215) cczjkd 2013-11-30 2013-11-30 18:33:31 by 枪下游魂
[Gaussian] [已完结]I-的吸收光谱    ( 1 2 ) (11/1282) mengsk 2013-11-25 2013-11-30 18:18:22 by 卡开发发
[Multiwfn] [已完结]Multiwfn作图求助 (3/1215) cug_zhang 2013-07-26 2013-11-30 17:49:44 by sobereva
[Gaussian] [已完结]在linux系统下优化后的chk文件,为啥在guassianview中打不开呢? (8/1960) madelineli 2013-11-29 2013-11-30 10:25:14 by marson
[Gaussian] [已完结]甲苯中苯环面外振动的势能扫描    ( 1 2 ) (评阅+45) (14/1477) 枪下游魂 2013-11-29 2013-11-30 04:52:41 by virtualzx
[其他] 恭喜小卒 (3/557) yongleli 2013-11-27 2013-11-30 01:47:58 by yongleli
[其他] [已完结]元素离子 的电子组态在哪个网站上有啊? (1/1278) 忧伤的小猪 2013-11-29 2013-11-29 23:08:45 by beefly
[Gaussian] [已完结]关于结构优化与能级计算 (3/946) C_X_L 2013-11-29 2013-11-29 17:22:54 by 枪下游魂
[Gaussian] [已完结]高斯计算负频如何修改    ( 1 2 ) (10/2178) cczjkd 2013-11-28 2013-11-29 10:51:33 by 枪下游魂
[Gaussian] [已完结]关于高斯计算opt+freq的问题 (3/2827) cczjkd 2013-11-28 2013-11-29 09:38:19 by 枪下游魂
[Gaussian] [已完结][关贴]高斯优化构建的小分子,为什么每次优化后的坐标不完全相同? (8/3634) Trevor1983 2013-11-28 2013-11-29 09:22:58 by Trevor1983
[Gaussian] [已完结]高斯计算节点的问题 (2/1222) cczjkd 2013-11-28 2013-11-29 09:21:42 by cczjkd
[Gaussian] [已完结]发射光谱 (2/444) lcl19870223 2013-11-28 2013-11-29 09:17:27 by lcl19870223
[量化新手 ] [已完结]构建模型 (6/738) 懒羊羊Q 2013-11-26 2013-11-29 08:59:26 by 懒羊羊Q
[Gaussian] [已完结]gauss计算的吉布斯自由能变化数值多大算是正常反应 (1/2331) nkzs52 2013-11-25 2013-11-29 08:48:07 by 何飘同学
[Molpro/ ] [已完结]如何在molpro中实现BSSE校正? (1/453) HSE06 2013-10-23 2013-11-29 00:07:47 by 清新俊逸
[其他] [已完结][关贴]Journal of Theoretical and Computational Chemistry 杂志模板求助 (2/423) gougaozhan 2013-11-23 2013-11-28 21:09:16 by gougaozhan
[其他] 如何判断基团吸电子能力强弱,什么软件什么方法可以进行判定 (11/4968) yingtu 2013-11-28 2013-11-28 21:00:00 by marson
[其他] [已完结]求助,哪种商业软件可以加强磁场? (0/274) 石大骄子 2013-11-28 2013-11-28 20:57:47 by 石大骄子
[Gaussian] [已完结]就真没人会吗?BSSE和ZPE同时校正问题 (4/860) zhimin1106 2013-09-28 2013-11-28 20:45:44 by beefly
[Gaussian] [已完结][关贴]Gaussian在构型优化时的收敛问题 (0/536) 张100730227 2013-11-22 2013-11-28 18:17:35 by 张100730227
[Gaussian] 电子结合能和形变能具体怎么算 (0/1946) zhulty 2013-11-25 2013-11-28 18:17:07 by zhulty
[其他] [已完结]MS对称性的寻找为什么无法impose symmetry (0/1994) 白玉浴血 2013-11-26 2013-11-28 18:16:16 by 白玉浴血
[ChemOff ] VASP优化后,chem3D观看构型断键啦 (0/1339) 刘小伟110 2013-11-26 2013-11-28 18:15:55 by 刘小伟110
[Gaussian] [已完结]为什么我在windows下写的混合基组文件,放在linux上计算总是报1301错误呢? (0/255) yangfan8000 2013-11-27 2013-11-28 18:14:11 by yangfan8000
[Gaussian] 红外预测参数INT (0/185) zhulty 2013-11-27 2013-11-28 18:13:37 by zhulty
[NBO/AIM] [已完结]AIM能否确定配合物稳定性 (0/236) opna 2013-11-28 2013-11-28 18:13:09 by opna
[Gamess/ ] [已完结]molecular orbital, natural orbital, natural bond orbital (0/409) xytk04 2013-11-28 2013-11-28 18:12:48 by xytk04
[其他] 中科院在国际上首次“拍到”氢键“照片”    ( 1 2 3 ) (27/2852) 超级赛亚人1 2013-11-27 2013-11-28 16:59:05 by 苦丁茶880916
[量化新手 ] [已完结]求助叠氮基力场参数 (1/378) 小小刘亚男 2013-11-27 2013-11-28 16:31:08 by 小小刘亚男
[Gaussian] [已完结]高斯计算拉曼光谱错误 (2/942) cczjkd 2013-11-27 2013-11-28 16:28:38 by cczjkd
[Gaussian] DNA片段无法用gaussian计算? (3/572) adamm 2013-11-15 2013-11-28 16:21:06 by adamm
[Gaussian] 两个He+(氦正离子)之间能成键吗 (6/1327) 绍敏郡主 2013-11-27 2013-11-28 15:58:25 by 清新俊逸
[Gaussian] [已完结]高斯新手计算出错求助    ( 1 2 ) (14/1408) madelineli 2013-11-25 2013-11-28 10:45:02 by madelineli
[Gaussian] [已完结]对于三斜P-1体系如何设置K点? (3/740) hy56412 2013-11-18 2013-11-28 09:43:19 by hy56412
[Gaussian] [已完结]IRC关键词指令求教 (2/870) 119243775 2013-11-28 2013-11-28 09:24:19 by 119243775
[其他] [已完结][关贴]DFT-D3    ( 1 2 ) (10/1733) 家强 2013-11-26 2013-11-28 09:22:10 by 家强
[Gaussian] [已完结]fchk中的某项没看懂,求解惑 (2/344) 836449366 2013-11-27 2013-11-28 09:15:48 by 836449366
[Gaussian] [已完结]拿TDDFT算含溴的物质的紫外光谱,比如多溴联苯醚得需要1944内存? (2/356) kavey 2013-11-26 2013-11-28 09:10:17 by wzq91
[量化新手 ] [已完结]origin作图 (3/497) 525482838 2013-11-25 2013-11-28 09:05:52 by 天天欢喜
[其他] 乙烷碳正离子(CH3CH2+)和丙烷碳正离子(CH3CH2CH2+)谁比较稳定呢? (2/2999) blackesmile 2013-11-27 2013-11-28 08:55:10 by 何飘同学
[Gaussian] 【求助】急需!! Gaussian输出文件读取 (1/432) 314202528 2010-10-12 2013-11-28 06:40:06 by yanglingle
[Gaussian] [已完结]高斯优化后两个碳原子之间的距离成为1.668埃,是不是两者之间肯定不能成键?    ( 1 2 3 ) (20/2223) yegui808095 2013-03-13 2013-11-28 06:18:05 by lishijunzong
[Gaussian] 求助,谁能帮着算一下O2 2+的键长、键能、分子轨道能级图啊?    ( 1 2 ) (19/2584) ghostcpy 2013-11-23 2013-11-27 23:39:32 by 绍敏郡主
[Gaussian] G09W的溶剂模型一旦设置,就无法运算了(link died!) (4/1034) jackymiao 2013-11-24 2013-11-27 21:20:23 by jackymiao
[Gaussian] [已完结]原子的计算 (4/568) 156128305 2013-11-25 2013-11-27 18:24:46 by 156128305
[Gaussian] [已完结][关贴]用gaussian view 怎么画这样的分子图? (1/3422) yaochuang 2013-11-27 2013-11-27 17:30:00 by yaochuang
[Gaussian] [已完结]pbs脚本编写方面的问题 (2/689) mo2jiao 2013-11-26 2013-11-26 21:07:47 by mo2jiao
[Gaussian] gausssian 可以对高分子聚合物的构型进行优化么? (7/1362) wofjg2008 2013-11-25 2013-11-26 12:29:14 by F-22猛禽
[ADF/Dal ] [已完结]急急急急急急急急急 ADF能量分解 (0/412) 768805354 2013-11-26 2013-11-26 11:14:11 by 768805354
[Gaussian] [已完结][关贴]linux系统下gaussian计算系统自动重启问题 (1/452) sydtyx 2013-11-26 2013-11-26 09:08:45 by tengweiXMC
[Gaussian] gaussian对红外峰的归属 (3/909) zhulty 2013-11-25 2013-11-26 09:08:36 by zhulty
[Gaussian] [已完结]高斯计算荧光入门性问题 (1/426) lzt870614 2013-11-25 2013-11-26 08:23:07 by 枪下游魂
[其他] [已完结]这个词组是什么意思 (2/516) zhuzunwei 2013-11-25 2013-11-26 08:06:46 by zhuzunwei
[Gaussian] [已完结]gaussian 煤 (7/1577) 伶仃未了 2011-09-14 2013-11-26 04:26:34 by agent99
[Turbomo ] [已完结][关贴]B3LYP无法收敛 (6/1354) forever1706 2013-05-19 2013-11-25 23:21:37 by forever1706
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