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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] 有没有人能给点建议 深蓝的天空 2026-01-19 刚刚
[Gaussian] [已完结]奇怪    ( 1 2 ) (15/773) zhficcas 2012-02-17 2012-02-18 14:51:27 by zhficcas
[Gaussian] [已完结]Gaussian单点能计算时，能否用某个关键词单独输出库伦势 (0/436) zhangxie919 2012-02-18 2012-02-18 11:35:40 by zhangxie919
[Gaussian] [已完结]ONIOM优化，l9999后restart报错 (2/842) minatomirai 2012-02-15 2012-02-18 10:31:41 by mophyworld
[Gaussian] [已完结]重金求助HOMO/LUMO问题 (5/2112) 锋线杀手 2012-02-15 2012-02-18 10:26:40 by 锋线杀手
[Gaussian] [已完结]很诡异的一个现象！ (1/330) Captain-Jack 2012-02-17 2012-02-18 09:17:58 by zhficcas
[Gaussian] [已完结]gaussian自选多重度的输入问题 (3/1477) hryang 2012-02-15 2012-02-18 09:07:42 by hryang
[Gaussian] [已完结]homo lumo的颜色能否分析反应发生的方式 (4/845) dingniu2 2012-02-17 2012-02-17 21:43:10 by dingniu2
[Gaussian] [已完结][关贴]优化 (4/465) liudiwen 2012-02-16 2012-02-17 09:04:35 by hanpeng972
[Gaussian] [已完结]稀土La的SDD基组输入求教 (3/927) 172304 2012-02-15 2012-02-17 08:26:38 by 172304
[量化新手 ] [已完结]求救贴，关于LCAO-MO自洽场计算的问题 (0/363) dragon0714 2012-02-16 2012-02-16 23:32:35 by dragon0714
[其他] [已完结]染料敏化太阳能电池电子转移动力学研究可以用什么方法来研究（计算化学适用的方法） (2/568) yingtu 2012-01-10 2012-02-16 16:05:50 by doriagy
[Gaussian] [已完结]紫外计算 (5/783) 461018249 2012-02-16 2012-02-16 15:28:32 by 461018249
[Gaussian] [已完结]氢原子在优化过程中从氨基上跑到羧基上去了 (9/840) helitrope 2012-02-14 2012-02-16 15:01:43 by Jasminer
[Gaussian] [已完结]分解机理 (0/214) 至秦helen 2012-02-16 2012-02-16 14:54:31 by 至秦helen
[Gaussian] [已完结][关贴]如何固定分子 (4/422) liudiwen 2012-02-14 2012-02-16 11:34:22 by liudiwen
[量化图形 ] [已完结]Gv 怎么修改atomic radius, 把没显示出来的键显示出来 (4/735) zhangtianyun 2012-02-15 2012-02-16 11:28:22 by yjcmwgk
[Gaussian] [已完结]诚心求教，如何scan。 回复即散分 (2/302) Illusionist 2012-02-14 2012-02-16 11:03:52 by kaegi
[Multiwfn] [已完结]文件打开后窗口自动关闭 (2/515) janetin 2012-02-15 2012-02-16 10:25:21 by janetin
[Gaussian] [已完结]急急! (5/361) liudiwen 2012-01-06 2012-02-16 09:43:16 by nnipp
[Molpro/ ] [已完结]请教用molpro打印氢分子离子的重叠积矩阵、单电子积分矩阵、偶极矩阵 (3/1343) wenwuxu8992 2012-02-14 2012-02-15 11:00:59 by beefly
[Gaussian] [已完结]BSSE校正 (7/1824) 乐逍遥741 2012-02-12 2012-02-15 10:29:41 by 乐逍遥741
[其他] [已完结][关贴]一个数学问题 (0/188) lyw867 2012-02-15 2012-02-15 09:28:28 by lyw867
[其他] [已完结]多通道反应势能面，计算速率常数软件 (1/484) 醒目苹果倪1707 2012-02-14 2012-02-15 09:14:32 by dreamyeye
[Gaussian] [已完结]弱问一个溶剂模型 (2/374) ryxiao 2012-02-14 2012-02-15 06:39:42 by ryxiao
[HyperCh ] [已完结]hyperchem优化错误了！ (0/625) liyincumt 2012-02-15 2012-02-15 00:15:19 by liyincumt
[其他] [已完结]过氧化二苯甲酰的分子尺寸大小 (0/307) yanstone 2012-02-14 2012-02-14 16:27:49 by yanstone
[Gaussian] [已完结]自旋密度问题 (1/347) caozf 2012-02-14 2012-02-14 10:24:00 by zhficcas
[其他] [已完结]求电子书 Molecular Spectroscopy (2/597) PHIP 2012-02-01 2012-02-14 01:56:01 by PHIP
[Gaussian] [已完结]关于gaussian中Au的基组 (0/357) topten-gg 2012-02-14 2012-02-14 01:49:12 by topten-gg
[Gaussian] [已完结]关于GAUSS计算 (1/619) 大脸伟 2012-02-10 2012-02-14 00:42:41 by JimKarrey
[Gaussian] [已完结]适用于Ir金属配合物的泛函有哪些？ (2/335) 会飞的种子 2012-02-12 2012-02-13 22:38:08 by recoli
[Gaussian] [已完结]【求助】ESP跟Total density在分析反应性的时候 有什么区别啊 (3/829) 慢三儿 2012-01-14 2012-02-13 22:04:24 by 慢三儿
[Gaussian] [已完结]速率常数的计算 (0/416) zm_tbw 2012-02-13 2012-02-13 18:10:37 by zm_tbw
[Gaussian] [已完结]（BCO）3+阳离子环上有几个pi电子 (9/844) 乐逍遥741 2012-02-11 2012-02-13 10:20:14 by 乐逍遥741
[Gaussian] [已完结]Stuttgart RSC 基组计算出现问题 (1/380) 20928140 2012-02-12 2012-02-13 09:50:16 by 20928140
[Gaussian] [已完结]请教，关于用gaussview看分子轨道 (8/2480) 雪狼790 2011-06-10 2012-02-12 18:10:02 by TimXu
[量化图形 ] [已完结]怎么切面 (0/495) 中秋节园园 2012-02-12 2012-02-12 16:01:28 by 中秋节园园
[Gaussian] [已完结]优化晶体结构中的氢原子 (0/400) chaowen1314 2012-02-11 2012-02-11 17:32:02 by chaowen1314
[Gaussian] [已完结]过渡态图的画法急用，谢！！ (4/2077) zhaoyxcas 2012-02-10 2012-02-11 16:56:19 by wxb711320
[Gaussian] [已完结]如何用高斯计算乙醛和乙腈反应的可能性 (0/610) aywater 2012-02-11 2012-02-11 10:21:27 by aywater
[Molpro/ ] [已完结]molpro波函数的提取 (2/1214) wenwuxu8992 2011-05-26 2012-02-11 01:19:09 by beefly
[Gaussian] [已完结]网上找到的基组如何导入高斯使用？ (3/2127) limj 2012-02-10 2012-02-10 21:56:42 by nyzhaoyin
[其他] [已完结]异胞嘧啶结构式 (2/690) 肖潇 2012-02-10 2012-02-10 19:59:52 by thegrimreaper
[Gaussian] [已完结]自定义机组发生错误 (7/1266) helitrope 2012-02-10 2012-02-10 17:35:15 by helitrope
[Gaussian] [已完结]急！！！使用不同基组计算同一芳环上的碳的输入文件格式！！！ (7/1240) lion0528 2011-09-28 2012-02-10 16:31:33 by lion0528
[其他] [已完结]求量子化学文献中能量变化图的做法 (7/1225) janetin 2011-12-26 2012-02-10 14:54:43 by 肖潇
[Gaussian] [已完结][关贴]求gaussian view for linux (3.09或4.12版本for linux) (0/295) chj787 2012-02-10 2012-02-10 12:21:30 by chj787
[Gaussian] [已完结]金属离子输入文件中自旋多重度问题 (0/1366) lifei_dut 2012-02-10 2012-02-10 11:42:02 by lifei_dut
[Gaussian] [已完结]IRC验证的英语表达 (4/852) zhaoyxcas 2012-01-10 2012-02-10 11:05:34 by zhaoyxcas
[Gaussian] [已完结]基组含义    ( 1 2 ) (10/2823) 静水四叶草 2012-01-07 2012-02-10 10:24:12 by 静水四叶草
[Gaussian] [已完结]过渡态频率    ( 1 2 ) (13/1107) 静水四叶草 2012-01-09 2012-02-10 10:18:08 by 静水四叶草
[Gaussian] [已完结]关于IRC的问题 (0/316) aimonkey 2012-02-10 2012-02-10 08:58:49 by aimonkey
[Gaussian] [已完结]G09无任何报错情况下停止（结构优化） (0/315) rainandstar 2012-02-09 2012-02-09 21:48:17 by rainandstar
[Gaussian] [已完结]新手求助：gaussian03里怎么进行势能面扫描计算！    ( 1 2 ) (10/3395) fhqwfn123 2011-04-19 2012-02-09 19:28:20 by 游子8921
[Gaussian] [已完结]高斯扫势能面的问题 (5/1265) asaki 2011-05-19 2012-02-09 17:08:40 by liupei87
[Gaussian] [已完结]有关电势面扫描的问题，急！！！！！！！！！ (4/1215) zhangdi6802 2011-05-09 2012-02-09 14:36:20 by 游子8921
[Gaussian] [已完结]单点能计算 结构发生改变 (8/1090) efeyer 2011-11-11 2012-02-09 14:10:59 by sch
[Gaussian] [已完结]老出同一个错误，请教是什么原因呢，谢谢 (1/416) 雾溪之魅 2012-02-09 2012-02-09 11:31:33 by sch
[Gaussian] [已完结]基组理解求助 (0/265) caozf 2012-02-08 2012-02-08 20:23:03 by caozf
[Gaussian] [已完结]请问Gaussian中的OUT文件中绝对热焓变怎么求？ (0/404) iamlongwei 2012-02-08 2012-02-08 16:20:07 by iamlongwei
[量化新手 ] [已完结][关贴]D原子（氘）取代H的问题 (2/674) hedonistful 2012-02-07 2012-02-08 07:43:47 by yumu0411
[Gaussian] [已完结]高斯计算有句警示不懂，求助！ (5/957) 饭饭316 2012-02-06 2012-02-07 21:30:14 by 饭饭316
[ADF/Dal ] [已完结]计算结合能和稳定化能是一回事吗？有什么不同吗? (2/652) sangym 2012-01-04 2012-02-07 14:15:29 by sangym
[Gaussian] [已完结]gaussian算非谐性出问题 (1/699) xixi1007 2012-02-03 2012-02-07 05:27:24 by mchen10
[Gaussian] [已完结]Gaussian计算有错无法进行 (0/299) undergoer 2012-02-06 2012-02-06 18:16:06 by undergoer
[Gaussian] [已完结]使用 AUG-cc-pV6Z基组计算，出现错误。    ( 1 2 ) (10/1372) zhangguangping 2012-02-05 2012-02-06 09:55:42 by abbott
[Gaussian] [已完结]高斯运算出错，求大神指点迷津。。 (0/413) 句定定 2012-01-30 2012-02-06 08:32:01 by 句定定
[Gaussian] [已完结]gaussian NBO计算出错，提示Subroutine NAOANL... (0/598) mcv 2012-02-04 2012-02-06 07:45:50 by mcv
[Gaussian] [已完结]pcm 能量分析 --往大家能帮忙解答下。万分感谢 (0/222) liyongxiu 2012-02-04 2012-02-06 07:44:42 by liyongxiu
[量化新手 ] [已完结][关贴]请问the Wiberg bond orders 如何计算 (0/356) s090604054 2012-02-05 2012-02-05 15:03:30 by s090604054
[量化新手 ] [已完结][关贴]量子化学中the Wiberg bond orders 是什么意思 (评阅-5) (1/1633) s090604054 2012-02-05 2012-02-05 12:10:21 by oyljw
[Gaussian] [已完结]卟啉 收敛难    ( 1 2 3 ) (21/765) slay3 2012-02-02 2012-02-05 11:38:44 by slay3
[Gaussian] [已完结]做Gaussian计算用的电脑配置 (5/2250) furoc 2012-02-04 2012-02-04 21:24:58 by sobereva
[Gaussian] [已完结]计算路径错在哪里 (4/872) chaowen1314 2012-02-02 2012-02-03 17:28:04 by chaowen1314
[其他] [已完结]电脑Linux用什么系统？    ( 1 2 ) (13/2428) nwwolfchj 2011-05-18 2012-02-03 16:40:10 by jewelseeker
[Gaussian] [已完结]求助：在cluster中怎么对计算节点进行分配 (6/1070) vallen 2011-10-19 2012-02-02 09:56:41 by zhangguangping
[ChemOff ] [已完结]chem3d里面默认小数点后只有一位 (0/296) nyzhaoyin 2012-02-01 2012-02-01 13:22:14 by nyzhaoyin
[量化图形 ] [已完结]linux下有类似chemdraw chemoffice的软件吗    ( 1 2 ) (13/2384) nyzhaoyin 2012-01-30 2012-01-31 21:41:38 by nyzhaoyin
[量化图形 ] [已完结]这文章中的TOC什么软件弄出来的？ (1/1147) loovfnd 2011-12-29 2012-01-30 19:39:38 by 雨晨田木
[量化新手 ] [已完结]电子光谱 (1/292) 云罗 2011-12-30 2012-01-30 19:38:58 by 云罗
[Gaussian] [已完结]用Gusssum做molecular orbital contribution用的是那种电荷分布呀？是muliken电荷么？ (2/485) tangss1981 2012-01-11 2012-01-30 16:56:35 by yjcmwgk
[Gaussian] [已完结][关贴]chemoffice优化后的用Gaussian就出错 (2/757) 549536348 2012-01-06 2012-01-30 11:28:04 by scottfreedom
[Linux应 ] [已完结]求助一个简单的脚本 (4/1062) yaowenzhi 2012-01-27 2012-01-29 16:36:37 by yaowenzhi
[Gaussian] [已完结]这个图是怎么做的啊 (8/1105) lyc2007 2012-01-25 2012-01-29 10:05:32 by 奔鲨
[其他] [已完结]有谁知道4-氨基-1,8-萘酰亚胺在甲醇溶剂中的最大吸收波长（实验值）？谢谢 (2/344) qinyuzhu5233 2012-01-27 2012-01-28 07:37:53 by guojialh
[其他] [已完结]化学物理期刊 (2/362) janet466158 2011-12-28 2012-01-27 17:38:40 by janet466158
[Gaussian] [已完结]CCSD(T)计算结果提问 (1/310) yaowenzhi 2012-01-24 2012-01-27 11:56:31 by nyzhaoyin
[量化新手 ] [已完结]请牛人帮忙计算一下苯酚和邻氯苯酚这两种物质电离态和非电离态苯环上的电子云密度 (0/336) angelsh 2012-01-11 2012-01-26 20:08:52 by angelsh
[Turbomo ] [已完结]orca引入外部电荷文件的计算 (0/633) astringent 2012-01-11 2012-01-26 20:06:18 by astringent
[Gaussian] [已完结]高斯能够用SM6这种溶剂模型么？ (0/168) chenxiankai 2012-01-06 2012-01-26 19:59:20 by chenxiankai
[Gaussian] [已完结]各位大神！请教一下CP校正中的能量问题 (0/208) lion0528 2012-01-13 2012-01-26 19:57:38 by lion0528
[Gaussian] [已完结]VOLUME 关键字是否可计算金属原子及离子的体积 (1/501) XYLF 2012-01-19 2012-01-26 17:42:26 by sobereva
[Gaussian] [已完结]opt时能量震荡怎么解决 重新求助 (4/940) nyzhaoyin 2012-01-25 2012-01-26 10:04:53 by yoghurt117
[Gaussian] [已完结]delete    ( 1 2 ) (VIP≥65535)(12/285) xiaopengs 2011-11-11 2012-01-25 19:32:41 by xxjiang
[Gamess/ ] [已完结]有熟悉cclib method的吗 (0/369) fwang2011 2011-12-28 2012-01-25 18:56:31 by fwang2011
[Gaussian] [已完结]乳酸对应体的pKa不一样是哪篇文章说的 (3/909) xmc212 2012-01-21 2012-01-24 10:57:12 by coolrainbow
[Gaussian] [已完结]求助 关于scan 的虚原子位置 (1/620) daiyulan85 2012-01-04 2012-01-24 09:53:42 by XYLF
[量化新手 ] [已完结]求助Rb原子、YbF分子跃迁频率 (6/1388) raul 2012-01-18 2012-01-21 19:13:04 by beefly
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