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[热点] 计算机、0854电子信息（085401-058412）调剂 b90tbv 2026-01-16 刚刚
[Molpro/ ] [已完结]高斯基组    ( 1 2 ) (11/1392) 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 (6/886) 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。 (0/236) ellenwan 2013-11-26 2013-12-02 09:38:51 by ellenwan
[Gaussian] [已完结]团簇的幻数和能量的二阶差分的关系 (0/893) 赵奇一 2013-12-01 2013-12-02 09:35:30 by 赵奇一
[Gaussian] [已完结]高斯基组 (0/1013) dazhuanzhuan 2013-11-30 2013-12-02 09:34:22 by dazhuanzhuan
[Gaussian] [已完结][关贴]求：BMC-CCSD 基组 (0/213) 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 (4/2027) 千字文 2013-11-30 2013-12-02 09:18:13 by 千字文
[Gaussian] [已完结]电荷密度 (4/1190) 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 (3/1160) 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 ) (14/1656) 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 (2/3191) 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 ) (11/1212) mengsk 2013-11-25 2013-11-30 18:18:22 by 卡开发发
[Multiwfn] [已完结]Multiwfn作图求助 (3/1154) 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？ (8/1904) 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) (14/1432) 枪下游魂 2013-11-29 2013-11-30 04:52:41 by virtualzx
[其他] [已完结]元素离子 的电子组态在哪个网站上有啊？ (1/1240) 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 (3/910) 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 ) (10/2106) 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 (3/2800) 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？ (8/3551) 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 (2/1205) cczjkd 2013-11-28 2013-11-29 09:21:42 by cczjkd
[Gaussian] [已完结]发射光谱 (2/424) lcl19870223 2013-11-28 2013-11-29 09:17:27 by lcl19870223
[量化新手 ] [已完结]构建模型 (6/708) 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 (1/2310) 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？ (1/434) 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 (2/402) gougaozhan 2013-11-23 2013-11-28 21:09:16 by gougaozhan
[其他] [已完结]求助，哪种商业软件可以加强磁场？ (0/267) 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 (4/828) 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 (0/523) 张100730227 2013-11-22 2013-11-28 18:17:35 by 张100730227
[其他] [已完结]MS对称性的寻找为什么无法impose symmetry (0/1987) 白玉浴血 2013-11-26 2013-11-28 18:16:16 by 白玉浴血
[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？ (0/240) yangfan8000 2013-11-27 2013-11-28 18:14:11 by yangfan8000
[NBO/AIM] [已完结]AIM能否确定配合物稳定性 (0/223) opna 2013-11-28 2013-11-28 18:13:09 by opna
[Gamess/ ] [已完结]molecular orbital, natural orbital, natural bond orbital (0/399) xytk04 2013-11-28 2013-11-28 18:12:48 by xytk04
[量化新手 ] [已完结]求助叠氮基力场参数 (1/364) 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 (2/922) cczjkd 2013-11-27 2013-11-28 16:28:38 by cczjkd
[Gaussian] [已完结]高斯新手计算出错求助    ( 1 2 ) (14/1352) 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？ (3/705) hy56412 2013-11-18 2013-11-28 09:43:19 by hy56412
[Gaussian] [已完结]IRC关键词指令求教 (2/843) 119243775 2013-11-28 2013-11-28 09:24:19 by 119243775
[其他] [已完结][关贴]DFT-D3    ( 1 2 ) (10/1686) 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 (2/310) 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？ (2/335) kavey 2013-11-26 2013-11-28 09:10:17 by wzq91
[量化新手 ] [已完结]origin作图 (3/471) 525482838 2013-11-25 2013-11-28 09:05:52 by 天天欢喜
[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 ) (20/2153) yegui808095 2013-03-13 2013-11-28 06:18:05 by lishijunzong
[Gaussian] [已完结]原子的计算 (4/545) 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？ (1/3397) 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 (2/670) mo2jiao 2013-11-26 2013-11-26 21:07:47 by mo2jiao
[ADF/Dal ] [已完结]急急急急急急急急急 ADF能量分解 (0/399) 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 (1/441) sydtyx 2013-11-26 2013-11-26 09:08:45 by tengweiXMC
[Gaussian] [已完结]高斯计算荧光入门性问题 (1/414) 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 (2/489) zhuzunwei 2013-11-25 2013-11-26 08:06:46 by zhuzunwei
[Gaussian] [已完结]gaussian 煤 (7/1511) 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 (6/1321) forever1706 2013-05-19 2013-11-25 23:21:37 by forever1706
[Gaussian] [已完结]金属配合物单点能计算竟然出错，求错误原因及解决方案，先谢过！ (6/1234) 哈哈宝 2013-11-23 2013-11-25 16:20:47 by 哈哈宝
[Gaussian] [已完结]为什么计算出来的凝聚Fukui函数值有的是负的呢? (7/1524) gq0502 2013-11-24 2013-11-25 16:17:09 by gq0502
[Gaussian] [已完结]计算问题 (4/536) dazhuanzhuan 2013-11-24 2013-11-25 14:36:54 by dreamyeye
[其他] [已完结]各位虫友，我想问下:分子轨道理论包括:简单分子轨道理论（定域分子轨道理论）和离域 (4/1279) y118135 2013-11-24 2013-11-25 12:09:34 by y118135
[Gaussian] [已完结]opt加了cartesian后为何还是Error in internal coordinate system. (4/1418) marson 2013-11-24 2013-11-25 09:23:31 by marson
[Gaussian] [已完结]激发态信息 (3/475) tangjia16888 2013-11-22 2013-11-25 08:55:45 by tangjia16888
[Gaussian] [已完结]溶剂效应2 (5/549) lmingshu 2013-11-20 2013-11-25 08:39:33 by marson
[其他] [已完结]审稿意见回复 (6/986) 会飞的种子 2013-11-20 2013-11-24 15:11:56 by maad
[Gaussian] [已完结]Gaussian 09 单点能计算 (2/1592) yoyo103108 2013-11-23 2013-11-24 13:46:27 by marson
[Gaussian] [已完结][关贴]log文件和fchk文件内的能级结果不同，用哪一个呢？ (0/372) F-22猛禽 2013-11-24 2013-11-24 12:59:56 by F-22猛禽
[Gaussian] [已完结]GuassView查看cub文件如何查看相应HOMO、LUMO分子轨道值 (5/1514) gucz_xj 2013-11-21 2013-11-24 11:42:36 by zhou2009
[Gaussian] [已完结]请指点 (0/243) 156128305 2013-11-22 2013-11-24 09:37:10 by 156128305
[Gaussian] [已完结]大家都是怎么处理带电荷的配合物的？ (0/267) 张100730227 2013-11-23 2013-11-24 09:35:03 by 张100730227
[Gaussian] [已完结]请问计算分子红外图谱什么方法比较精确 (6/709) zhulty 2013-11-22 2013-11-23 18:28:08 by 卡开发发
[Gaussian] [已完结]6-311g（d，p）能用来优化没有氢键的分子吗 (9/1831) F-22猛禽 2013-11-20 2013-11-23 16:38:54 by qchem
[Gaussian] [已完结]gaussian中怎么看moments of inertia (1/416) 123jjf 2013-11-23 2013-11-23 12:40:35 by 枪下游魂
[Gaussian] [已完结]收敛问题，急！ (5/1090) haoguoyu 2013-11-07 2013-11-23 11:27:39 by baohutian
[Gaussian] [已完结]gaussian保持对称性优化 (8/2759) xixi1007 2013-04-07 2013-11-23 07:02:33 by zindo
[Gaussian] [已完结]GaussSum 做pdos 图    ( 1 2 ) (12/2293) zhangdaishan 2012-04-07 2013-11-22 19:53:22 by liu_fl
[Gaussian] [已完结]同分异构体的选择 (6/978) wangjiangmin 2013-11-20 2013-11-22 19:17:02 by yypcnbe
[Gaussian] [已完结]有谁知道实验吸收光谱中的cutoff和onset分别是什么？TDDFT结果如何和实验值进行对比？ (1/820) xiaoma541 2013-11-22 2013-11-22 18:47:16 by xiaoma541
[Gaussian] [已完结]gaussview打开后算法变化了？ (5/1052) zhulty 2013-11-22 2013-11-22 18:12:56 by zhulty
[Gaussian] [已完结][关贴]热力学 (0/252) 156128305 2013-11-22 2013-11-22 15:24:36 by 156128305
[Gaussian] [已完结]PbCl2蒸汽分子结构 (4/807) starrywang 2013-11-21 2013-11-22 14:31:04 by starrywang
[其他] [已完结]分子中某一原子的电负性大小与该分子的二阶非线性有关系吗？若有，是什么关系？ (1/436) realmanster 2013-03-27 2013-11-22 10:52:32 by F-22猛禽
[Gaussian] [已完结]高斯软件计算homo和lomo能级的问题    ( 1 2 ) (12/7078) honghaibin08 2013-10-18 2013-11-22 10:26:24 by simultaneous
[Gaussian] [已完结]求助高斯计算周期性体系能带 (1/1625) hy56412 2013-11-09 2013-11-22 09:14:16 by 伶仃未了
[Gaussian] [已完结]常见分子极化率的实验值 (0/2393) xinzifish 2013-11-19 2013-11-21 20:27:36 by xinzifish
[其他] [已完结]MS软件导出的坐标的小数点位数太少 (0/312) 836449366 2013-11-20 2013-11-21 20:26:47 by 836449366
[Gaussian] [已完结]求解 (0/205) 1014104472 2013-11-21 2013-11-21 19:39:15 by 1014104472
[Gaussian] [已完结]求助关于IRC (2/274) 1075460936 2013-11-21 2013-11-21 15:58:27 by lkui486
[Gaussian] [已完结]dispersion在弱相互作用中所占的比重    ( 1 2 ) (13/1254) dongch04 2013-11-18 2013-11-21 15:49:39 by yongma2008
[Gaussian] [已完结]G09中计算N,N二甲基乙酰胺的溶剂效应，如何输入关键词 (7/1146) yangyan19890 2013-11-20 2013-11-21 15:03:07 by yangyan19890
[Gaussian] [已完结]求大神指导IPCM计算时怎么设定介电常数？溶剂是列表中没有的，如Eps=3.00 (4/1307) 350161129 2013-11-18 2013-11-21 09:38:36 by marson
[其他] [已完结]此帖作废 (2/291) ldbz 2013-11-20 2013-11-21 09:31:18 by marson
[量化图形 ] [已完结]chemcraft侧边栏宽度 (2/566) 亍寞 2013-11-20 2013-11-21 08:00:52 by 亍寞
[Gaussian] [已完结]GuassView查看分子轨道 (3/1195) 落花飞雪 2013-11-20 2013-11-21 06:50:23 by 枪下游魂
[其他] [已完结]如何判断激发态的多参考态特性？ (4/1200) Jasminer 2013-11-20 2013-11-21 04:20:14 by Jasminer
[其他] [已完结]群对称匹配分子轨道以及对称元素 (3/1598) 465843828 2013-11-16 2013-11-21 01:40:46 by virtualzx
[Gaussian] [已完结]如何看激发态的输出结果？ (3/777) zkz124535 2013-11-16 2013-11-20 17:36:13 by changhui1986
[量化新手 ] [已完结]O原子的6-31G基组应该怎么表达？ (2/1816) wyt3653 2013-11-19 2013-11-20 09:30:43 by marson
[Gaussian] [已完结]初学TD-DFT计算一直出错，求解 (8/2779) 学员PzX7SI 2013-10-29 2013-11-20 09:27:37 by 中科院苦行僧
[Multiwfn] [已完结]求助一个multiwfn做轨道成分分析的问题 (3/2713) tyiop 2013-11-19 2013-11-19 22:58:51 by tyiop
[Gaussian] [已完结]高斯中运用m05-2x泛函计算时出错，不知道是什么原因？求指教 (7/1162) youyno 2013-11-18 2013-11-19 18:41:10 by sobereva
[其他] [已完结]我想问一下平面三角形分子为什么是3h群却不是3v群？    ( 1 2 3 ) (21/1764) y118135 2013-11-14 2013-11-19 13:38:41 by y118135
[Gaussian] [已完结][关贴]请求各位老师同学指点迷津：Gaussian使用MP2、6-311G（d、p）出现错误。 (9/1466) 张100730227 2013-11-18 2013-11-19 12:06:10 by 张100730227
[其他] [已完结]这个origin数据导入是什么问题？ (7/1815) 1014104472 2013-11-19 2013-11-19 11:50:13 by 1014104472
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