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[热点] 售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急 pwtWF7Qmx6Jw 2026-11-03 刚刚
[Turbomo ] 【求助】求可用的turbomole版本    ( 1 2 ) (10/2121) 小白如水 2011-01-08 2011-05-27 14:59:21 by userhung
[Gaussian] [已完结]分子OPT和用TD-DFT计算吸收光谱必须使用相同的基组和弥散吗 (3/1746) wfr8killer 2011-05-09 2011-05-27 14:45:50 by meteoric30
[ADF/Dal ] [已完结]求助：ADF最新license，谢谢哈，呵呵 (3/1045) lipeng87 2011-05-26 2011-05-27 13:33:23 by lipeng87
[其他] [已完结]翻译 分子the pyridinium-N-phenolate betaine dye (金币≥1)(6/52) cloudyfrog 2011-05-26 2011-05-27 12:06:09 by cloudyfrog
[Gaussian] [已完结]计算orbital composition    ( 1 2 ) (10/2316) meteoric30 2011-05-24 2011-05-27 10:11:33 by cavediger
[其他] [已完结]求助Bond-Bending Force 这个译成中文该怎么表述？ (评阅-5) (2/775) txf10 2011-05-27 2011-05-27 09:44:38 by 花落流水
[Gaussian] [已完结]金属离子怎么计算不对呢？大虫们帮忙看一下谢谢啊！ (3/1199) 端木青 2011-05-26 2011-05-27 08:27:34 by kaegi
[Gaussian] 什么是所谓的using a balanced basis set和tz2p基组 (3/1083) liuyusuc 2011-05-24 2011-05-27 08:00:03 by wushidi
[Turbomo ] [已完结]【turbomole】练习mpgrad所遇的问题，请求帮助，非常感谢 (0/665) 屠户 2011-05-26 2011-05-26 22:33:10 by 屠户
[Gaussian] [已完结]求助文献一篇 (金币≥2)(1/20) maomaotu9315 2011-05-26 2011-05-26 20:46:52 by kaegi
[量化图形 ] [已完结]如何表现3D格子里的毎一点的数据？ (1/370) vallen 2011-05-24 2011-05-26 16:36:02 by vallen
[Gaussian] [已完结]求教偶合常数读取数据与计算 (0/559) caurabbit 2011-05-26 2011-05-26 15:21:02 by caurabbit
[Gaussian] 对于含有未成对但是自旋相反单电子的体系，如何处理？ (金币≥80)(10/72) flowerge 2011-05-25 2011-05-26 15:18:15 by dongkaiyu430
[Gaussian] [已完结][求助] 高斯寻找过渡态 (1/678) spring965 2011-05-25 2011-05-26 14:28:17 by kaegi
[NBO/AIM] Gaussview中分子结构的复制 (2/2749) liuyusuc 2011-05-25 2011-05-26 13:13:53 by liuyusuc
[量化新手 ] 【求助】环糊精的坐标结构信息 (9/1599) sheskybird 2010-05-08 2011-05-26 11:36:49 by meteoric30
[Gaussian] 建议新建在QM/MM板块！ (1/416) vividelife 2011-05-26 2011-05-26 10:21:28 by yjcmwgk
[Gaussian] 【求助】势能面最后数据提取 (4/980) shenhai1315 2011-03-29 2011-05-26 09:18:04 by suosuosky
[量化图形 ] QMolSymmetry:分子对称性识别，调整，优化（C++源码） (6/2750) zhangfq7112 2011-05-20 2011-05-26 08:33:15 by lihb734
[Gaussian] [已完结]NBO适合过渡金属体系吗 (9/2263) sjjnew101 2011-05-23 2011-05-25 23:19:00 by fichte
[Gaussian] [已完结]Gaussian模拟SERS (6/1793) danyinggian 2011-05-23 2011-05-25 21:17:22 by mikesnow
[量化新手 ] [已完结]关于结构优化中的对称性问题 (9/3443) vigaryang 2011-05-23 2011-05-25 19:07:54 by sangym
[Gaussian] [已完结][关贴]求助：关于用Gauss看氢键作用 (5/1945) suosuosky 2011-05-25 2011-05-25 17:27:50 by zhou2009
[Gaussian] 【讨论】大家讨论下计算弱键的方法-氢键，卤键 (9/2922) ronnie5031 2010-11-18 2011-05-25 16:58:52 by suosuosky
[Gaussian] 团簇中电荷迁移（Charge Transfer）与那些因素有关？ (1/439) LuPeng5366 2011-05-22 2011-05-25 16:50:36 by lihb734
[Gaussian] [已完结]怎样估算某项Gaussian任务（SP，FREQ等）的时间，有没有相应的程序 (0/419) liyuanhe211 2011-05-24 2011-05-25 16:43:02 by liyuanhe211
[量化图形 ] [已完结][关贴]怎么感觉swizard软件出的IR图没什么变化? (0/371) meteoric30 2011-05-25 2011-05-25 15:59:35 by meteoric30
[其他] A与B单组份互相转化的问题求助 (0/233) bournechan 2011-05-25 2011-05-25 14:55:40 by bournechan
[Gaussian] [已完结]高斯的formchk用不了，求解    ( 1 2 ) (评阅+2) (12/3711) cj4566 2011-04-28 2011-05-25 14:47:49 by 醋溜小白菜
[Gaussian] [已完结]电场作用下算单点 (0/299) zml2009 2011-05-25 2011-05-25 14:24:21 by zml2009
[Gaussian] [已完结]请教高手，如何修改lc-wpbe 中参数w的数值？ (2/930) hlma_ustc 2011-04-28 2011-05-25 12:49:40 by lihb734
[NBO/AIM] 卤代烃电荷计算 (0/353) liuyusuc 2011-05-25 2011-05-25 12:47:08 by liuyusuc
[Gaussian] [已完结]请教柔性扫描和刚性扫描的适用性 (6/3150) vigaryang 2011-05-21 2011-05-25 11:19:16 by vigaryang
[其他] [已完结][关贴]ADF与GAUSSIAN软件的那个软件的认可度更高 (9/2871) wsyfenglang 2011-05-24 2011-05-25 11:03:31 by ghcacj
[Gaussian] [已完结]电子轨道分布中的红色和绿色表示什么 急！ (2/1186) chenxf122 2011-05-24 2011-05-25 08:59:23 by zmcommon
[其他] 学这个专业对于未来的思考 (2/587) sealanlan 2011-05-24 2011-05-24 23:00:37 by beefly
[Gaussian] [已完结]关于势能面扫描！！    ( 1 2 ) (11/2921) suosuosky 2011-05-19 2011-05-24 20:57:35 by suosuosky
[量化新手 ] [已完结]为什么只有前四周期有全电子基组呢？ (3/1528) qzhost 2011-05-24 2011-05-24 18:32:31 by chrinide
[Gaussian] [已完结]优化含Ir的阳离子几何结构，居然出现DiagDN has N= 1918 LTot= 5788 but NE2= 3 (1/540) wutongshun 2011-05-13 2011-05-24 16:48:10 by sqh929
[Gaussian] [已完结]各位大侠，麻烦指导一下，在计算S0.S1，T1时，电荷和多重度有没有变化，谢谢 (5/1669) sqh929 2011-05-22 2011-05-24 14:48:37 by sqh929
[Gaussian] [已完结]关于键长的读取 (6/765) suosuosky 2011-05-24 2011-05-24 14:31:09 by gmy1990
[Gaussian] [已完结]关于铜和锌配合物分子的优化 (0/441) 2007071536 2011-05-24 2011-05-24 14:28:03 by 2007071536
[Gaussian] [已完结]求助：关于TDDFT出错！ (6/1067) suosuosky 2011-05-24 2011-05-24 14:17:20 by lihb734
[Gaussian] [已完结]求助一下 (2/689) sqh929 2011-05-24 2011-05-24 14:15:47 by 2007071536
[Gaussian] [已完结]求各种基组的基函数数目和高斯函数数目 (1/1667) liyuanhe211 2011-05-24 2011-05-24 13:33:50 by gmy1990
[Gaussian] 菜鸟发问？？？ (4/598) jingetiema61 2011-05-22 2011-05-24 11:18:23 by jingetiema61
[Gaussian] [已完结]求一个自由能方面的问题（3-21g* 5d，6-31+g** 5d） (2/744) zhulty 2011-05-23 2011-05-24 07:46:13 by mchen10
[ADF/Dal ] [专家] 【资源】Dalton新功能预览 (评阅+3) (6/960) beefly 2010-10-15 2011-05-24 06:29:59 by ikea1984
[Gaussian] [已完结]关于高斯 (2/762) wangyudany 2011-05-22 2011-05-23 20:48:28 by xj544
[Gaussian] [已完结]ONIOM方法中link atom？ (6/1931) charityqi 2011-05-15 2011-05-23 19:58:25 by charityqi
[Gaussian] [已完结]高斯扫势能面的问题 (6/2111) asaki 2011-05-06 2011-05-23 15:40:12 by asaki
[量化新手 ] [已完结]如何根据过渡态的频率判断其和原料产物的关系？ (3/1770) invincibly 2011-05-22 2011-05-23 12:29:43 by zhangmt
[Gaussian] [已完结]计算CH3OH能级 (1/306) zgzuo 2011-05-23 2011-05-23 11:33:17 by zgzuo
[Gaussian] [已完结]高斯优化 (4/916) zml2009 2011-05-22 2011-05-23 09:46:07 by zml2009
[量化新手 ] [已完结]G3large基组 (7/2278) dreamyeye 2011-05-22 2011-05-23 00:02:57 by dreamyeye
[Gaussian] [已完结]高斯03能算不同pH值的荧光光谱吗？ (2/505) 461018249 2011-05-21 2011-05-22 23:30:12 by 461018249
[其他] [已完结][关贴]翻译 (金币≥1)(0/39) cloudyfrog 2011-05-22 2011-05-22 22:17:45 by cloudyfrog
[Gaussian] [已完结]Gaussian--热力学--混合机组---酸性环境 (2/839) Jonathan_shi 2011-05-21 2011-05-22 18:56:54 by wangyudany
[Gaussian] [已完结]请问一个IRC能量的提取问题，谢谢各位 (2/958) wcszbd2008 2011-05-21 2011-05-22 16:11:11 by kaegi
[Molpro/ ] 【求助】请高手帮帮忙，帮我看下是什么回事？ (3/977) mei1988925 2011-03-28 2011-05-22 15:37:44 by sangym
[Gaussian] [已完结]SCAN 中可以同时做CP校正么？ (4/1561) 亍寞 2011-05-21 2011-05-22 15:17:19 by 亍寞
[Gaussian] [已完结]请求计算铁氧卟啉氧化乙烯过渡态代码 (4/909) qinfang 2011-05-22 2011-05-22 13:33:36 by yjcmwgk
[量化新手 ] 【求助】新手请教：量子化学可以计算反应动力学方程吗 (7/1372) 290246362 2011-03-30 2011-05-21 19:39:50 by huangshp
[Gaussian] [已完结]MP2在PCM下弱相互作用能量扫描出现跳跃 (6/1611) domilar 2011-05-18 2011-05-21 18:56:27 by domilar
[Turbomo ] 【求助】含DFT-D方法的软件 (6/1953) tiechong 2010-07-19 2011-05-21 18:54:33 by lihb734
[Gaussian] [已完结]在ONIOM优化中加关键词GDIIS，对计算的精度有没有影响 (1/603) huying15 2011-05-21 2011-05-21 17:17:27 by ifmc1234
[Gaussian] [已完结]硅烷吸附 (8/1034) lm214019 2011-05-19 2011-05-21 13:45:09 by lm214019
[Gaussian] [已完结]高分求助，金币乃身外之物 (4/706) xudongyu1102 2011-05-20 2011-05-21 13:19:06 by xudongyu1102
[Gaussian] [已完结]求助：巯基嘧啶的基本性质有哪些呀？ (2/669) Captain-Jack 2011-05-16 2011-05-21 10:46:24 by kaegi
[量化新手 ] [已完结]量子力学与表面科学 (0/328) WYUMater 2011-05-21 2011-05-21 09:52:59 by Jungch
[Gaussian] 体系的波函数如何写出来？ (1/1073) 新世纪 2011-05-18 2011-05-20 21:55:26 by sculhf
[Gaussian] [已完结]计算CUBE (6/1598) zzl7337 2011-05-17 2011-05-20 18:25:21 by boylc789
[Gaussian] [已完结]为何用同样的方法，软件之间差异这么大？    ( 1 2 ) (16/3090) ghcacj 2011-05-18 2011-05-20 18:21:55 by ghcacj
[Gaussian] 【已解决】scan只输出一个能量值 (12/2082) hfdaiyun 2011-04-12 2011-05-20 16:52:01 by blueybz
[其他] 【其他】五月在合肥开的量化会，有人去玩吗？    ( 1 2 3 ) (评阅+5) (20/1651) 鱼妃 2011-04-02 2011-05-20 16:31:19 by kaegi
[Gaussian] DFT计算分子的能量，是应该用实验构型，还是自己的计算收敛优化构型？ (0/421) 奔鲨 2011-05-20 2011-05-20 11:56:18 by 奔鲨
[Gaussian] [已完结]gauss优化结构，求助 (9/1728) haweilan_sy 2011-05-19 2011-05-20 10:14:30 by haweilan_sy
[Gaussian] [已完结]理论计算比较：配体的质子化稳定还是 和碱金属作用稳定    ( 1 2 ) (12/2793) 小丁0912 2011-05-17 2011-05-20 09:19:44 by xp5701688
[其他] [已完结]忐忑的问个问题：分子运动与温度的关系 (金币≥10)(2/58) ichandihr 2011-05-16 2011-05-20 08:59:38 by ichandihr
[其他] 遇PQS（Parallel Quantum Solution）有感 （纯水） (8/1678) mchen10 2011-05-18 2011-05-19 23:12:24 by mchen10
[Gaussian] [已完结]光谱计算求教 (0/453) ww1987 2011-05-19 2011-05-19 20:22:26 by ww1987
[其他] [已完结]求Harvey教授的MECP crossing 2004 程序包 (5/1370) idliuqiong 2011-05-19 2011-05-19 18:36:33 by fichte
[Linux应 ] 【求助】Ubuntu版的Linux下运行高斯可以吗？ (7/2012) hhaifeng 2010-11-19 2011-05-19 16:55:04 by huweny87
[量化图形 ] [已完结]How to obtain magnetic orbitals diagram (0/407) 求学者@凤子 2011-05-19 2011-05-19 15:05:20 by 求学者@凤子
[ChemOff ] [已完结]chemoffice 和2010版的ppt (金币≥80)(2/159) xiao@chen 2011-05-17 2011-05-19 13:37:11 by hongliushu03
[Gaussian] [已完结]自旋污染    ( 1 2 ) (10/2324) danyinggian 2011-05-14 2011-05-19 10:48:00 by mchen10
[其他] Angew居然也乌龙啦！    ( 1 2 ) (评阅+3) (13/2728) yjcmwgk 2011-05-17 2011-05-19 09:01:09 by fandage
[Gaussian] [已完结]结合能 (1/1170) hustyh0801 2011-04-30 2011-05-18 22:00:29 by kaegi
[Gaussian] [已完结]高斯09版pcm计算输出结果？ (1/843) liujkbenben 2011-05-03 2011-05-18 21:47:13 by kaegi
[Gaussian] 【求助】Error termination request processed by link 9999. (9/3108) a-b-c 2011-04-06 2011-05-18 21:41:25 by kaegi
[Gaussian] [已完结]BSSE能量校正值为负怎么解决？ (0/852) S07111072 2011-05-18 2011-05-18 21:40:22 by S07111072
[Gaussian] [已完结]求高斯计算中配位键如何画 (3/3201) hailinglrz 2011-04-30 2011-05-18 21:36:51 by kaegi
[Gaussian] [已完结]溶剂化效应报错，急求各位大虾 (3/1541) 六块石头 2011-05-08 2011-05-18 21:09:33 by kaegi
[量化新手 ] [已完结]如何根据实验值（键长，键角，偶极矩）计算三原子分子电荷。 (6/2455) popo8307 2011-05-14 2011-05-18 21:02:17 by kaegi
[Gaussian] [已完结]ONIOM计算的收敛问题 (1/604) huying15 2011-05-16 2011-05-18 20:52:31 by kaegi
[Gaussian] [已完结]在高斯中用oniom方法为什么固定low层的原子会出错 (2/592) voleyes 2011-04-29 2011-05-18 20:42:05 by kaegi
[Turbomo ] [已完结][关贴]求助：Turbomole 中 ired 步骤出现 Warning! (1/1192) daiyulan85 2011-05-18 2011-05-18 19:12:48 by daiyulan85
[Gaussian] 关于MP2/6-31+G*的应用 (5/1559) vsl74 2011-05-17 2011-05-18 15:42:54 by agent99
[Gaussian] [已完结]怎么算非共线磁性 (0/487) ikea1984 2011-05-18 2011-05-18 15:30:24 by ikea1984
[Gaussian] 【求助】如何在高斯中加入电场，请给个例子，谢谢啦 (3/1364) djl2008d 2011-03-06 2011-05-18 14:54:47 by zml2009
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